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Thermo-Calc 

Examples
Version S

Thermo-Calc Software AB
Stockholm Technology Park
Björnnäsvägen 21
SE-113 47 Stockholm, Sweden

Copyright  1995-2008 Foundation of Computational Thermodynamics

Stockholm, Sweden
Copyright:
The Thermo-Calc and DICTRA software are the exclusive copyright properties of the STT
Foundation (Foundation of Computational Thermodynamics, Stockholm, Sweden). All rights are
reserved worldwide!

Thermo-Calc Software AB has the exclusive rights for further developing and marketing all kinds
of versions of Thermo-Calc and DICTRA software/database/interface packages, worldwide.

This Thermo-Calc User's Guide, as well as all other related documentation, is the copyright
property of Thermo-Calc Software AB.

It is absolutely forbidden to make any illegal copies of the software, databases, interfaces, and their
manuals (User’s Guide and Examples Book) and other technical publications (Reference Book and
Technical Information). Any unauthorized duplication of such copyrighted products, is a violation
of international copyright law. Individuals or organizations (companies, research companies,
governmental institutes, and universities) that make or permit to make unauthorized copies may be
subject to prosecution.

The utilization of the Thermo-Calc and DICTRA software/database/interface packages and their
manuals and other technical information are extensively and permanently governed by the
Thermo-Calc Software AB END USER LICENSE AGREEMENT (EULA), which is connected
with the software.

Disclaimers:
Thermo-Calc Software AB and the STT Foundation reserve the rights to further developments of
the Thermo-Calc and DICTRA software and related software/database/interface products, and to
revisions of their manuals and other publications, with no obligation to notify any individual or
organization of such developments and revisions. In no event shall Thermo-Calc Software AB and
the STT Foundation be liable to any loss of profit or any other commercial damage, including but
not limited to special, consequential or other damage.

There may be some minor differences in contents between this Examples Book and the actual
appearance of the program (as seen on the screen when running the Thermo-Calc Classic version
S). This is because that some of the contents may need to be updated along with the continuous
development of the program. Please visit the Thermo-Calc Software web site
(www.thermocalc.com) for any modification and/or improvement that have been incorporated into
the program and its on-line help, or any amendment that have made to the content of the User’s
Guides and to the FAQ lists and other technical information publications.

Acknowledgement of Copyright and Trademark Names:

Various names that are protected by copyright and/or trademarks are mentioned for descriptive
purposes, within this User's Guide and other documents of the Thermo-Calc and DICTRA
software/database/interface packages. Due acknowledgement is herein made of all such
protections.
Thermo-Calc Examples

Thermo-Calc Software AB
Stockholm Technology Park
Björnnäsvägen 21
SE-113 47 Stockholm, Sweden

Copyright © 1995-2008 Foundation of Computational Thermodynamics

Stockholm, Sweden

Introduction

The examples in this volume give an idea of how to operate the Thermo-Calc system on line.
Many of the different databases are used and the normal amount of erroneous input is
included in the examples. Some examples have a direct applicaiton but most are just designed
to show features of Thermo-Calc.

The typography of this volume is worth noting. As the use of Thermo-Calc is interactive it is
important to distinguish clearly the user input from the output of the program. In all examples
the computer output is writtne with the Courier font. User input is written with a larger
font and in bold. Comments are in bold-oblique but with a smaller size.
Finally, as the commands in Thermo-Calc are usually abbreviated the command in full is
usually echoed on the following line written in italics.

Note

Due to the growing number of examples some of those that are listed in the content may have
not been included due to lack of space. If some of the missing would be of particular interest
to you please contact [email protected].

Revision history

October 1988 First release

May 1990 Complete revision to POLY-3
January 1991 Revision for version G
June 1993 Revision for version J
January 1998 Revision for version L
April 1999 Revision for version M
September 2001 Revision for version N
November 2002 Revision for version P
May 2004 Revision for version Q
September 2006 Revision for version R
June 2008 Revision for version S
Contents
1. Calculation of the binary Fe-C phase diagram (Exploring the HELP facilities).
2. Plotting of thermodynamic functions in unary, binary and ternary systems and
working with partial derivatives and partial quantities.
3. Calculation of an isothermal section using the TERNARY module.
4. Calculation of the Fe-Cr phase diagram (How to handle miscibility gap).
5. Calculation of a vertical section in the Al-Mg-Si system.
6. Calculation of an isopleth in low alloyed Fe-Mn-Si-Cr-Ni-C steel.
7. Calculation of single equilibria in low alloyed Fe-Mn-Si-Cr-Ni-C steel.
8. Calculation of property diagrams for a high speed steel.
9. Calculation of Dew Point.
10. Preventing clogging of Cr2O3 in a continuous casting process.
11. Oxidation of Cu2S with H2O/O2 gas.
12. Tabulation of thermodynamic data for reactions.
13. Calculation of phase diagram and G curve using the BINARY module.
14. Calculation of heat and heat capacity variations during solidification of an Al-Mg-Si alloy.
15. Solidification simulation of a Cr-Ni alloy using the SCHEIL module.
16. Calculation of the second order transition line in the Bcc field of the Al-Fe system.
17. Calculation of pseudo-binary phase diagram in the CaO-SiO2 system.
18. Calculation of the A3 temperature of a steel and the influence of each alloying element
on this temperature.
19. Mapping of univariant equilibria with the liquid in Al-Cu-Si.
Part A. step-by-step calculation
Part B. using TERNARY module
20. Calculation of adiabatic decompression in a geological system.
21. Demonstrates the use of a user-defined database.
22. Calculation of heat balance.
23. Calculation of a para-equilibrium and the T0 temperature.
24. Simulation of the silicon arc furnace using the REACTOR module.
25. Simulation of steel refining.
26. Plotting of the partial pressure of gas species along the solubility lines in the As-Ga Phase
diagram.
27. CVD calculations.
28. Calculation of PRE.
29. Calculation of speciation of a gas.
30. Scheil solidification simulation for Al-4Mg-2Si-2Cu alloy.
Part A. step-by-step calculation
Part B. using SCHEIL module
31. CVM calculation.
32. Calculation of oxide layers on steel.
33. Benchmark calculation - An isopleth in the Fe-Cr-C system.
34. Calculation of the phase diagram and G curves in the Al-Zn system.
35. Calculation of potential diagram.
36. Assessment - The use of the PARROT module.
37. Calculation of an isothermal section using command lines.
38. Calculation of the Morral "rose".
39. Calculation of the reversible Carnot cycle of a heat engine.
40. POURBAIX module.
41. Calculation of a solubility product.
42. Formation of Para-pearlite (Isopleth calculation).
43. Formation of Para-pearlite (Calculation of Isothermal Section).
44. Exploring the usage of variables and functions.
45. 3D-diagram with the gamma volume in the Fe-Cr-C system.
46. 3D-diagram with the liquidus surface of the Fe-Cr-C system.
47. Quarternary diagram with the gamma volume in the Fe-Cr-V-C system at 1373K.
48. Scheil Simulation with Interstitial Back Diffusion.
49. Quasichemical Model via G-E-S.
50. Quasichemical Model via TDB.
51. Calculation of molar volume, thermal expansivity and density.
52. Changing the excess models for interaction parameters in a solution phase.
53. Pourbaix Diagram Calculations through the TDB-GES-POLY-POST routine.
1

Calculation
of the binary Fe-C phase diagram
(Exploring the HELP facilities)
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculation of the Fe-C binary phase diagram
SYS: @@
SYS: set-log ex01,,,
SYS:
SYS: @@ The log file is set to get command echo.
SYS: @@ The menu is shown by typing a question mark "?"
SYS: ?
... the command in full is HELP
BACK INFORMATION SET_LOG_FILE
CLOSE_FILE MACRO_FILE_OPEN SET_PLOT_ENVIRONMENT
EXIT OPEN_FILE SET_TC_OPTIONS
GOTO_MODULE SET_COMMAND_UNITS SET_TERMINAL
HELP SET_ECHO STOP_ON_ERROR
HP_CALCULATOR SET_INTERACTIVE_MODE
SYS: @@ When you give a command the program may ask questions.
SYS: @@ You may obtain help for each question by typing a ? .
SYS: @@ If you accept the default answer suggested /within slashes/
SYS: @@ just press "return"
SYS: info
... the command in full is INFORMATION
WHICH SUBJECT /PURPOSE/: ?
WHICH SUBJECT

Specify a subject (or its abbreviation as long as it is unique, e.g.,

TCC, TC4A, TCW, TC4U, TAB, TDB, TERN, TC-TOOLBOX, THERMO-CALC ENGINE,
TQ, TCMI, etc.) on which information should be given, from the following
subjects that are important to the use of the SYS Module:

PURPOSE (Introducing the THERMO-CALC Software Package)

COMPUTATIONAL THERMODYNAMICS
TCC - THERMO-CALC CLASSIC TCW - THERMO-CALC WINDOWS
TC4A - THERMO-CALC FOR ACADEMIC TC4U - THERMO-CALC FOR UNIVERSITY
MODELS IN THERMO-CALC MODULES OF THERMO-CALC
DATABASES IN THERMO-CALC FUNCTIONALITY OF THERMO-CALC
STATE VARIABLES DERIVED VARIABLES
PHASE DIAGRAMS PROPERTY DIAGRAMS
TDB (DATABASE RETRIEVAL) GES (GIBBS_ENERGY_SYSTEM)
POLY (EQUILIBRIUM CALCULATIONS) POST (POST_PROCESSOR)
PARROT (ASSESSMENT) ED_EXP (EDIT_EXPERIEMENT)
BIN (BINARY_DIAGRAM) TERN (TERNARY_DIAGRAM)
POT (POTENTIAL_DIAGRAM) POURBAIX (POURBAIX_DIAGRAM)
TAB (TABULATION) CHEMICAL EQUATION
SCHEIL (SCHEIL_SIMULATION) REACTOR (REACTOR_SIMULATOR)
SYS (SYSTEM_UTILITY) FOP (FUNCTION_OPT_PLOT)
USER INTERFACE OF THERMO-CALC GUI (GRAPHICAL USER INTERFACE)
APPLICATIONS OF THERMO-CALC THERMO-CALC ENGINE
API - PROGRAMMING INTERFACE TQ/TCAPI INTERFACES
TC-TOOLBOX IN MATLAB SOFTWARE TCMI MATERIALS INTERFACE
DICTRA (Diffusion-Controlled Transformation Simulation Software)
HELP (How to get on-line help in the TCC software)
NEWS (Revision History and New Features of the TCC Software)

WHICH SUBJECT /PURPOSE/:

PURPOSE

INTRODUCTION to the System Utility Module (SYS)

*****************************************************

Thermo-Calc is one of the most powerful and flexible software package

in the field of Computational Thermodynamics. It has been widely used
for all kinds of thermochemical calculations of complicated heterogeneous
phase equilibria and multicomponent phase diagrams. Available for most
platforms, the Thermo-Calc software provides you with basic thermodynamic
necessities, such as equilibrium calculations, phase and property diagrams,
and thermodynamic factors (driving forces) in multicomponent systems.
Thermo-Calc features a wide spectrum of models, making it possible to
perform calculations on most complex problems involving thermodynamics.

Thermo-Calc consists of several basic and advanced modules for equilibrium

calculations, phase and property diagram calculations, tabulation of
thermodynamic quantities, database management, assessment of model
parameters, experimental data manipulations, and post-processing of
graphical presentations.

Thermo-Calc facilitates a comprehensive data bank of assessed thermochemical

data for the phases in various systems, and there are many comprehensive
databases covering a very wide range of industrial materials and applications.

Thermo-Calc enables you to establish your own databases through critical

assessment based on all kinds of experimental information.

Thermo-Calc utilizes a flexible user interface that is easy to use.

Additionally, a complete GUI (graphical user interface) version, i.e.,
TCW (Thermo-Calc Windows), has been developed.

Thermo-Calc presents the standard thermodynamic calculation engine that

has the fastest and most stable mathematical and thermodynamic solutions.
Any other software that requires precisely calculated thermochemical
quantities can make use of the Thermo-Calc Engine through the TQ and
TCAPI programming interfaces.

The advantages of Thermo-Calc are its multiple applications. Several

departments or divisions at the same company, institute or university
can use the packages for different purposes. Proven application examples
include industries such as steel plants, aerospace, transportation, and
manufacturing. With the facilities provided by Thermo-Calc, you can
optimize your materials processes to produce a higher yield, better
product at a lower cost.

The classical versions of both Thermo-Calc and DICTRA software have a

so-called System Utility Module (under the SYS prompt), which provides
the primary controls on inter-module communication, MACRO-file creation
and operation, working and plotting environmental setting, and command
information searching. They are essential for properly performing ordinary
calculations, desirably obtaining calculated results, and easily conducting
various tasks.

It also facilitates some odd features, such as user interface setting,

command unit setting, error reporting preference, terminal characteristics
definition, workspace listing, open or close of a file through a unit,
interactive calculator, news retrieval, etc. Some of such odd commands
are used for performance preference of the users, and some are designed
for debugging of the programmers. Few odd commands are included only for
some special purposes, which might have been obsolete in later versions.

The following commands are available in the SYS module:

SYS:?
BACK LIST_FREE_WORKSPACE SET_INTERACTIVE_MODE
CLOSE_FILE MACRO_FILE_OPEN SET_LOG_FILE
EXIT NEWS SET_PLOT_ENVIRONMENT
GOTO_MODULE OPEN_FILE SET_TERMINAL
HELP PATCH STOP_ON_ERROR
HP_CALCULATOR SET_COMMAND_UNITS TRACE
INFORMATION SET_ERROR_MESSAGE_UNIT
SYS:

Revision History of the SYS Module User’s Guide:

=================================================
Mar 1985 First release
(Edited by Bo Sundman)
Oct 1993 Second revised release
(Edited by Bo Sundman)
Sept 1996 Third revised release
(Edited by Mikael Schalin and Bo Sundman)
Jun 2000 Fourth revised and extended release
(Edited by Pingfang Shi)
Nov 2002 Fifth revised release
(Edited by Pingfang Shi)
WHICH SUBJECT:
SYS: @?<Hit_return_to_continue>
SYS: @@ For a binary phase diagram calculation we use the binary module
SYS: go
... the command in full is GOTO_MODULE
MODULE NAME: ?
NO SUCH MODULE, USE ANY OF THESE:
SYSTEM_UTILITIES
GIBBS_ENERGY_SYSTEM
TABULATION_REACTION
POLY_3
BINARY_DIAGRAM_EASY
DATABASE_RETRIEVAL
REACTOR_SIMULATOR_3
PARROT
POTENTIAL_DIAGRAM
SCHEIL_SIMULATION
POURBAIX_DIAGRAM
TERNARY_DIAGRAM
MODULE NAME: BIN
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED

Simple binary phase diagram calculation module

Database: /TCBIN/: PBIN

Current database: TCS Public Binary Alloys TDB v1

VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
First element: fe
Second element: c
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/: Phase-Diagram
... the command in full is REJECT
VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
REINITIATING GES5 .....
... the command in full is DEFINE_ELEMENTS
C FE DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

90Din ’Alan Dinsdale, SGTE Data for Pure Elements, NPL Report
DMA(A)195, Rev. August 1990’
85Gus ’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267
TRITA 0237 (1984); C-FE’
89Din ’Alan Dinsdale, SGTE Data for Pure Elements, NPL Report
DMA(A)195, September 1989’
91Din ’A.T. Dinsdale, SGTE Data for Pure Elements, CALPHAD, Vol.15,
No.4, pp.317-425, (1991)’
-OK-
... the command in full is SET_AXIS_VARIABLE
The condition X(FE)=.1234 created
... the command in full is SET_AXIS_VARIABLE
The condition T=1319.08 created
... the command in full is SET_REFERENCE_STATE
... the command in full is SET_REFERENCE_STATE
... the command in full is SAVE_WORKSPACES
Start points provided by database
... the command in full is SAVE_WORKSPACES
Version S mapping is selected

Organizing start points

Generating start point 1

Generating start point 2

Phase region boundary 1 at: 4.637E-01 1.319E+03

FCC_A1
** GRAPHITE
*** Buffer saved on file: BINARY.POLY3
Calculated. 14 equilibria

Phase region boundary 2 at: 4.845E-01 1.011E+03

** BCC_A2
FCC_A1
** GRAPHITE

Phase region boundary 3 at: 9.841E-01 1.011E+03

** BCC_A2
FCC_A1
Calculated 33 equilibria

Phase region boundary 4 at: 4.996E-01 1.011E+03

** BCC_A2
GRAPHITE
Calculated.. 30 equilibria
Terminating at axis limit.

:
:
:

Phase region boundary 9 at: 9.939E-01 1.768E+03

** BCC_A2
FCC_A1
Calculated 18 equilibria

Phase region boundary 10 at: 9.858E-01 1.768E+03

LIQUID
** BCC_A2
Calculated 22 equilibria

Phase region boundary 11 at: 4.129E-01 1.427E+03

** LIQUID
GRAPHITE
Calculated.. 44 equilibria
Terminating at axis limit.

Phase region boundary 12 at: 4.637E-01 1.319E+03

FCC_A1
** GRAPHITE
Calculated. 6 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: BINARY.POLY3
CPU time for maping 1 seconds

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is SET_TIELINE_STATUS

... the command in full is SET_LABEL_CURVE_OPTION
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ One can interactively specify an output device as follows. The command
POST: @@ ’@#1’ asks the user to input a value for the variable #1, which can be used
POST: @@ later on. The default value (input by pressing RETURN) is 9, meaning
POST: @@ output to SCREEN.
POST: @#1Plotformat
POST:
POST: s-p-f ##1,,,,,,
POST:
POST: set-title example 1a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ By default no label is given, the user must specify it himself.
POST: @@ There are two possibilities, to label the lines or to label the
POST: @@ areas. In the latter case the user must supply a coordinate for the
POST: @@ label, for example
POST: ADD
... the command in full is ADD_LABEL_TEXT
Give X coordinate in axis units: .1
Give Y coordinate in axis units: 2000
Automatic phase labels? /Y/: Y
Automatic labelling not always possible
Using global minimization procedure
Calculated 825 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: LIQUID
Text size: /.3999999762/:
POST: set-title example 1b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: add .4 900
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/: Y
Automatic labelling not always possible
Using global minimization procedure
Calculated 825 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: FCC_A1+GRAPHITE
Text size: /.3999999762/:
POST: set-title example 1c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ This is the stable phase diagram with graphite and no cementite.
POST: @@ In TC all relevant data from the calculation of the diagram is saved
POST: @@ and it is possible to plot the same diagram using other thermodynamic
POST: @@ quantities, for example replace the carbon composition with its activity
POST: @@ Find out the commands in the post processor by inputing ?
POST: ?
... the command in full is HELP
ADD_LABEL_TEXT PLOT_DIAGRAM SET_LABEL_CURVE_OPTION
BACK REINITIATE_PLOT_SETTINGS SET_PLOT_OPTIONS
CREATE_3D_PLOTFILE RESTORE_PHASE_IN_PLOT SET_PLOT_SIZE
ENTER_SYMBOL SET_AXIS_LENGTH SET_PREFIX_SCALING
EXIT SET_AXIS_PLOT_STATUS SET_RASTER_STATUS
FIND_LINE SET_AXIS_TEXT_STATUS SET_REFERENCE_STATE
HELP SET_AXIS_TYPE SET_SCALING_STATUS
LIST_DATA_TABLE SET_COLOR SET_TIC_TYPE
LIST_PLOT_SETTINGS SET_CORNER_TEXT SET_TIELINE_STATUS
LIST_SYMBOLS SET_DIAGRAM_AXIS SET_TITLE
MAKE_EXPERIMENTAL_DATAFI SET_DIAGRAM_TYPE SET_TRUE_MANUAL_SCALING
MODIFY_LABEL_TEXT SET_FONT SUSPEND_PHASE_IN_PLOT
PATCH_WORKSPACE SET_INTERACTIVE_MODE TABULATE
POST: @@ The command to set axis for the diagram is SET-DIAGRAM-AXIS
POST: s-d-a x
... the command in full is SET_DIAGRAM_AXIS
VARIABLE : ?
UNKNOWN QUESTION VARIABLE :
VARIABLE : ac
FOR COMPONENT : c
POST: set-title example 1d
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ The diagram stops at unit activity which represent graphite.
POST: @@ The labels disappear when one sets a new diagram axis because they
POST: @@ are relative to the axis values, not the axis quantities.
POST: @@
POST: @@ A simpler way to identify the stable phases is to use
POST: @@ the command set-label
POST: set-lab
... the command in full is SET_LABEL_CURVE_OPTION
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /N/: ?
THE OPTIONS MEANS:
A LIST STABLE PHASES ALONG LINE
B AS A BUT CURVES WITH SAME FIX PHASE HAVE SAME NUMBER
C LIST AXIS QUANTITIES
D AS C BUT CURVES WITH SAME QUANTITIES HAVE SAME NUMBER
E AS B WITH CHANGING COLORS
F AS D WITH CHANGING COLORS
N NO LABELS
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /N/: B
POST: set-title example 1e
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ The metastable diagram, with cementite, can also be calculated but then
POST: @@ one must do some manipulations in POLY. We can use the data
POST: @@ we already retrieved from the database.
POST: back
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
SYS: go p-3
... the command in full is GOTO_MODULE
POLY_3:
POLY_3: @@ The BIN module has used the poly-3 workspace to calculate the
POLY_3: @@ diagram. We have all data available here. The workspace has been
POLY_3: @@ saved on a file and we can read this back with the command READ.
POLY_3:
POLY_3: read BINARY
... the command in full is READ_WORKSPACES
POLY_3:
POLY_3: @@ There are many command in the POLY module. They make it possible
POLY_3: @@ to calculate almost any kind of equilibrium and diagram.
POLY_3: @@ With the ? we can list all commands
POLY_3: ?
... the command in full is HELP
ADD_INITIAL_EQUILIBRIUM EXIT REINITIATE_MODULE
ADVANCED_OPTIONS GOTO_MODULE SAVE_WORKSPACES
AMEND_STORED_EQUILIBRIA HELP SELECT_EQUILIBRIUM
BACK INFORMATION SET_ALL_START_VALUES
CHANGE_STATUS LIST_AXIS_VARIABLE SET_AXIS_VARIABLE
COMPUTE_EQUILIBRIUM LIST_CONDITIONS SET_CONDITION
COMPUTE_TRANSITION LIST_EQUILIBRIUM SET_INPUT_AMOUNTS
CREATE_NEW_EQUILIBRIUM LIST_INITIAL_EQUILIBRIA SET_INTERACTIVE
DEFINE_COMPONENTS LIST_STATUS SET_NUMERICAL_LIMITS
DEFINE_DIAGRAM LIST_SYMBOLS SET_REFERENCE_STATE
DEFINE_MATERIAL LOAD_INITIAL_EQUILIBRIUM SET_START_CONSTITUTION
DELETE_INITIAL_EQUILIB MACRO_FILE_OPEN SET_START_VALUE
DELETE_SYMBOL MAP SHOW_VALUE
ENTER_SYMBOL POST STEP_WITH_OPTIONS
EVALUATE_FUNCTIONS READ_WORKSPACES TABULATE
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ More information about a command can be obtaind with the HELP command
POLY_3: help
COMMAND: list-status
LIST_STATUS

The status of components, species or phases can be listed with this command.
The user may select all or some of these.

Synopsis 1: LIST_STATUS <keyword(s)>

Synopsis 2: LIST_STATUS
Ensuing Prompt: Option /CPS/: <keyword(s)>

Keyword = C means list component status

P means list phase status
S means list species status

Default is CPS. By pressing <RETURN>, a complete list with status for

components, phases and species is obtained. By just giving P, a list of
just the phase statuses is obtained.

Results: Depending upon the key word specified in the CHANGE_STATUS

options, a table with the current statuses of phases or species or
components, or their combinations, is shown up.
* For components, their statuses and reference states are listed.
* For ENTERED and FIXED phases, their statuses, driving forces and
equilibrated amount (of stable) are listed. Note that the metastable
phases are listed in descending order of stability. To avoid long
outputs, in the versions later than version N, only 10 metastable
phases (in ENTERED status) will be listed by lines, while all other
less stable phases are merged onto one line. For DORMANT phases,
their phase names and driving forces are listed. For SUSPENDED phases,
only the phase names are listed into one line.
* For species, only the status are listed out.

Example:

POLY_3:l-st
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED GRAPHITE * *
FE ENTERED SER
NI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1 FIXED 0.00000000E+00 1.00000000E+00
BCC_A2 ENTERED 0.00000000E+00 0.00000000E+00
HCP_A3 ENTERED -2.69336869E-01 0.00000000E+00
CEMENTITE ENTERED -2.86321394E-01 0.00000000E+00
M23C6 ENTERED -3.44809821E-01 0.00000000E+00
LIQUID ENTERED -4.95421844E-01 0.00000000E+00
CBCC_A12 ENTERED -6.16764645E-01 0.00000000E+00
M7C3 ENTERED -6.56332559E-01 0.00000000E+00
M5C2 ENTERED -6.83594326E-01 0.00000000E+00
GRAPHITE ENTERED -1.02142788E+00 0.00000000E+00
DIAMOND_A4 ENTERED -1.73225646E+00 0.00000000E+00
ALNI_B2 ENTERED -4.79816887E+00 0.00000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -4.80
AL3NI2 GAS
HCP_A3 DORMANT -2.69336869E-01
SUSPENDED PHASES:
V3C2 KSI_CARBIDE FECN_CHI FE4N CUB_A13
*** STATUS FOR ALL SPECIES
C ENTERED C2 ENTERED C4 ENTERED C6 ENTERED FE ENTERED
C1 ENTERED C3 ENTERED C5 ENTERED C7 ENTERED NI ENTERED
VA ENTERED

The statuses of components, phases and species can be changed with the
CHANGE_STATUS command.
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ General information can be obtained using the INFORMATION command
POLY_3: INFO
... the command in full is INFORMATION
WHICH SUBJECT /PURPOSE/:
PURPOSE

INTRODUCTION to the Equilibrium Calculation Module (POLY)

***********************************************************

Knowledge of the thermodynamic equilibrium is an important factor for

understanding properties of materials and processes. With a database of
thermodynamic model parameters, it is possible to predict such properties
and also to obtain driving forces for diffusion-controlled phase
transformations and other dynamic processes.

With the comprehensive Equilibrium Calculation module, POLY ß, it is possible

to calculate many different kinds of equilibria and diagrams, in particular
multicomponent phase diagrams. This is thus an important tool in developing
new materials and processes. The current POLY module is its third version;
this is why is often referred as POLY_3 in the Thermo-Calc software.

Different kind of databases can be used with the POLY module, and thus it can
be used for alloys or ceramic system, as well as gaseous equilibria, aqueous
solution involved heterogeneous interaction systems. Since the TCC version N,
up to 40 elements and 1000 species can be defined into a single system
(previously 20 elements and 400 species) for equilibrium calculations.

Great care has been taken to provide the users with the most flexible tool.
All normal thermodynamic state variables can be used to set as conditions in
calculating equilibria, and as axes in plotting diagrams. A unique facility
is to set the composition or any property of an individual phase as a
condition. Any state variable can be varied along an axis in order to
generate a diagram.

During calculations of a diagram, complete descriptions of all calculated

equilibria are stored, and in the diagram any state variable can be used as
axis.

Together with the PARROT module, the POLY module is also used for critical
assessment of experimental data in order to develop thermodynamic databases.
The POLY module uses the Gibbs Energy System (GES) for modeling and data
manipulations of the thermodynamic properties of each phase.

The following commands are available in the POLY module:

POLY_3:?
ADD_INITIAL_EQUILIBRIUM HELP SELECT_EQUILIBRIUM
AMEND_STORED_EQUILIBRIA INFORMATION SET_ALL_START_VALUES
BACK LIST_AXIS_VARIABLE SET_AXIS_VARIABLE
CHANGE_STATUS LIST_CONDITIONS SET_CONDITION
COMPUTE_EQUILIBRIUM LIST_EQUILIBRIUM SET_INPUT_AMOUNTS
COMPUTE_TRANSITION LIST_INITIAL_EQUILIBRIA SET_INTERACTIVE
CREATE_NEW_EQUILIBRIUM LIST_STATUS SET_NUMERICAL_LIMITS
DEFINE_COMPONENTS LIST_SYMBOLS SET_REFERENCE_STATE
DEFINE_DIAGRAM LOAD_INITIAL_EQUILIBRIUM SET_START_CONSTITUTION
DEFINE_MATERIAL MACRO_FILE_OPEN SET_START_VALUE
DELETE_INITIAL_EQUILIB MAP SHOW_VALUE
DELETE_SYMBOL POST SPECIAL_OPTIONS
ENTER_SYMBOL READ_WORKSPACES STEP_WITH_OPTIONS
EVALUATE_FUNCTIONS RECOVER_START_VALUES TABULATE
EXIT REINITIATE_MODULE
GOTO_MODULE SAVE_WORKSPACES
POLY_3:

Revision History of the POLY-Module User’s Guide:

=================================================
Mar 1991 First release
(Edited by Bo Jansson and Bo Sundman)
Oct 1993 Second revised release (with version J)
(Edited by Bo Jansson and Bo Sundman)
Oct 1996 Third revised release (with version L)
(Edited by Bo Sundman)
Nov 1998 Fourth revised release (with version M)
(Edited by Bo Sundman)
Jun 2000 Fifth revised and extended release
(Edited by Pingfang Shi)
Nov 2002 Sixth revised and extended release
(Edited by Pingfang Shi)

WHICH SUBJECT: ?

WHICH SUBJECT

Specify a subject (or its abbreviation as long as it is unique, e.g.,

SIN, SIT, SOL, SPE, STATE, STEP, SYM, SYS, SUB, etc.) on which information
should be given, from the following subjects that are important to the use
of the POLY module:

PURPOSE GETTING STARTED USER INTERFACE

HELP MACRO FACILITY PRIVATE FILES
BASIC THERMODYNAMICS SYSTEM AND PHASES CONSTITUENTS AND SPECIES
SUBLATTICES COMPONENTS SITE AND MOLE FRACTIONS
COMPOSITION AND CONTSTITUTION CONCENTRATION SYMBOLS
STATE VARIABLES INTENSIVE VARIABLES EXTENSIVE VARIABLES
PARTIAL DERIVATIVES REFERENCE STATES METASTABLE EQUILIBRIUM
CONDITIONS SPECIAL OPTIONS AXIS-VARIABLES
CALCULATIONS TYPES SINGLE EQUILIBRIUM INITIAL EQUILIBRIUM
STEPPING SOLIDIFICATION PATH PARAEQUILIBRIUM AND T0
MAPPING PLOTTING OF DIAGRAMS TABULATION OF PROPERTIES
DIAGRAM TYPES BINARY DIAGRAMS TERNARY DIAGRAMS
QUASI-BINARY DIAGRAMS HIGHER ORDER DIAGRAMS PROPERTY DIAGRAMS
POTENTIAL DIAGRAMS POURBAIX DIAGRAMS AQUEOUS SOLUTIONS
ORDER-DISORDER TROUBLE SHOOTING FAQ

If you are using the ED_EXP module (the sub-module of the PARROT model),
you can also get detailed information of the following subject keywords
which are relevant to the EX_EXP module:

EDEXP for Edit-Experiment Module (ED-EXP)

EDPOLY for Performance of POLY Commands in the ED_EXP Module
EDSPECIAL for Special Commands only available in the ED_EXP Module
EDPOP for Other Commands in the Experimental Data (POP or DOP) Files

WHICH SUBJECT: state

STATE VARIABLES

Thermodynamics deals only with systems that are in equilibrium, i.e.,

in an EQUILIBRIUM STATE, which is stable against internal fluctuations
in a number of variables, such as temperature and composition. These
variables that have defined values or properties at the equilibrium
state are called STATE VARIABLES. Other examples of state variables
are pressure (P), and chemical potential (m). Thermodynamics provides
a number of relations between these state variables that make it
possible to calculate the value of any other variable at equilibrium.

POLY operates on a thermodynamic system described by state variables.

In the POLY module, a general notational method has been designed for
the important set of state variables.

Common examples of this are:

T for temperature
P for pressure
N for system size (in moles)
B for system site (in grams)
N(H) for the total number of moles of hydrogen
X(FE) for the overall mole fraction of FE
X(LIQUID,FE) for the mole fraction of FE in LIQUID phase
W(AL2O3) for the mass fraction of AL2O3
NP(BCC) for the number of moles of BCC
ACR(C) for the activity of C
HM for the total enthalpy per mole component
HM(FCC) for the enthalpy per mole component of the FCC phase

The state variables involving components can be used for the defined
components, but not for any species. To define new components in a
defined system, the DEFINE_COMPONENT command should be used.

A state variable can be of two types, extensive or intensive. The value

of an extensive variable, e.g., volume, depends on the size of the system,
whereas the value of an intensive variable, e.g., temperature, is independent
of the size of the system. Each type of state variable has a complementary
variable of the other type. The variable complementing the volume is
pressure, while the variable complementing the composition of a component
is its chemical potential.

It is worth mentioning here that the activity of a component can always

If the work that can be exchanged with the surroundings is limited to

pressure-volume work, the state of equilibrium of a system can be obtained
by assigning values to exactly N+2 state variables where N is the number
of components of the system.

Note that the Thermo-Calc software distinguishes between components of a

system and constituent (i.e., species) of a phase in the system. Many state
variables require one or the other. By default, the elements are defined
as the system components, but this definition can be changed with the POLY
command DEFINE_COMPONENT. For instance, if the elements are Ca, Si and O,
the another set of components can be defined as CaO, SiO and O2; in a pure
water system, the components are normally defined as H2O and H+. However,
one can not change the number of components when using this command.

A state variable is a defined thermodynamic quantity either for the whole

system, or for a component in the system, or a species in a specific
substitutional phase, or a constituent (i.e., a species on a specific
sublattice site) in a specific phase.

The basic intensive and extensive variables which are suitable in the
Thermo-Calc package are listed and briefly described in Table 3-1 (of
the Thermo-Calc User’s Guide), and will also be dealt with in the subjects
INTENSIVE PROPERTIES and EXTENSIVE PROPERTIES.

Note that the lists of state variables in the subjects INTENSIVE PROPERTIES
and EXTENSIVE PROPERTIES are not exhaustive, but the remaining state
variables can be obtained by using combinations of the predefined ones.

WHICH SUBJECT:
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ We can list the current equilibrium by
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: ?
OPTIONS

The user may select the output units and formats by optionally specifying
a combination of the following letters:
Fraction order: V means VALUE ORDER
A means ALPHABETICAL ORDER
Fraction type: W means MASS FRACTION
X means MOLE FRACTION
Composition: C means only COMPOSITION
N means CONSTITUTION and COMPOSITION.
Phase: S means including only STABLE PHASES
P means including ALL NON-SUSPENDED PHASES.

Default is VWCS. If the output should be in mole fraction, then give

VXCS or just X.

Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: PBIN

Conditions:
X(FE)=0.1234, P=1E5, N=1, T=1319.08
DEGREES OF FREEDOM 0

Temperature 1319.08 K (1045.93 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.74204E+01
Total Gibbs energy -2.71048E+04, Enthalpy 2.18963E+04, Volume 8.37682E-07

Component Moles W-Fraction Activity Potential Ref.stat

C 8.7660E-01 6.0440E-01 1.0000E+00 8.1810E-13 GRAPHITE
FE 1.2340E-01 3.9560E-01 8.9831E-01 -1.1762E+03 BCC_A2

GRAPHITE Status ENTERED Driving force 0.0000E+00

Moles 8.6693E-01, Mass 1.0413E+01, Volume fraction 0.0000E+00 Mass fractions:
C 1.00000E+00 FE 0.00000E+00

FCC_A1 Status ENTERED Driving force 0.0000E+00

Moles 1.3307E-01, Mass 7.0077E+00, Volume fraction 1.0000E+00 Mass fractions:
FE 9.83420E-01 C 1.65804E-02
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ The actual conditions are listed by the list-equil command but
POLY_3: @@ can be obtained also by
POLY_3: l-c
... the command in full is LIST_CONDITIONS
X(FE)=0.1234, P=1E5, N=1, T=1319.08
DEGREES OF FREEDOM 0
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ The meaning of the state variables T, P, X, N and many others
POLY_3: @@ are explained by the INFO command
POLY_3: INFO
... the command in full is INFORMATION
WHICH SUBJECT /PURPOSE/: state
STATE VARIABLES

Thermodynamics deals only with systems that are in equilibrium, i.e.,

POLY operates on a thermodynamic system described by state variables.

In the POLY module, a general notational method has been designed for
the important set of state variables.

Common examples of this are:

The state variables involving components can be used for the defined
components, but not for any species. To define new components in a
defined system, the DEFINE_COMPONENT command should be used.

A state variable can be of two types, extensive or intensive. The value

It is worth mentioning here that the activity of a component can always

be obtained from its chemical potential using a simple mathematical
relationship. It is also possible to choose any convenient reference state
for the activity or the chemical potential. One of the advantages with a
thermodynamic databank on a computer is that, in most cases, such reference
state changes can be handled internally without troubling the user.
If the work that can be exchanged with the surroundings is limited to
pressure-volume work, the state of equilibrium of a system can be obtained
by assigning values to exactly N+2 state variables where N is the number
of components of the system.

Note that the Thermo-Calc software distinguishes between components of a

A state variable is a defined thermodynamic quantity either for the whole

system, or for a component in the system, or a species in a specific
substitutional phase, or a constituent (i.e., a species on a specific
sublattice site) in a specific phase.

WHICH SUBJECT:
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ The use of state variables as conditions is the key to the
POLY_3: @@ flexibility of TC. Each condition is set independently and
POLY_3: @@ any condition can be set as axis variable.
POLY_3: @@
POLY_3: @@ Now we just want to take away the graphite in order to calculate the
POLY_3: @@ metastable Fe-C diagram with cementite. We can list all phases by the
POLY_3: @@ LIST_STATUS command
POLY_3: l-st
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED GRAPHITE * 100000
FE ENTERED BCC_A2 * 100000
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
GRAPHITE ENTERED 0.00000000E+00 8.66926312E-01
FCC_A1 ENTERED 0.00000000E+00 1.33073687E-01
CEMENTITE ENTERED -5.29904061E-03 0.00000000E+00
LIQUID ENTERED -7.85895553E-02 0.00000000E+00
BCC_A2 ENTERED -9.00754120E-02 0.00000000E+00
HCP_A3 ENTERED -3.85804515E-01 0.00000000E+00
CUB_A13 ENTERED -4.71169903E-01 0.00000000E+00
CBCC_A12 ENTERED -5.62228159E-01 0.00000000E+00
DIAMOND_FCC_A4 ENTERED -6.79780053E-01 0.00000000E+00
*** STATUS FOR ALL SPECIES
C ENTERED FE ENTERED FE+2 ENTERED FE+3 ENTERED VA ENTERED
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ The status is changed by the CHANGE_STATUS command
POLY_3: ch-st
... the command in full is CHANGE_STATUS
For phases, species or components? /PHASES/:
Phase name(s): ?
Phase name(s)

In case of "phase" as the keyword, the names of the phases that shall
have their status changes must be given (all on one line). A comma or
space must be used as separator. The status to be assigned to the phases
can also be given on the same line if preceded with an equal sign "=".
Note that an asterisk, "*", can be used to denote all phases. The special
notations "*S", i.e., a * directly followed by an S, means all suspended
phases. In the same way, "*D" means all dormant phases, and "*E" means
all entered phases.

Phase name(s): gra

Status: /ENTERED/: sus
POLY_3: l-st
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED GRAPHITE * 100000
FE ENTERED BCC_A2 * 100000
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1 ENTERED 0.00000000E+00 1.33073687E-01
CEMENTITE ENTERED -5.29904061E-03 0.00000000E+00
LIQUID ENTERED -7.85895553E-02 0.00000000E+00
BCC_A2 ENTERED -9.00754120E-02 0.00000000E+00
HCP_A3 ENTERED -3.85804515E-01 0.00000000E+00
CUB_A13 ENTERED -4.71169903E-01 0.00000000E+00
CBCC_A12 ENTERED -5.62228159E-01 0.00000000E+00
DIAMOND_FCC_A4 ENTERED -6.79780053E-01 0.00000000E+00
SUSPENDED PHASES:
GRAPHITE
*** STATUS FOR ALL SPECIES
C ENTERED FE ENTERED FE+2 ENTERED FE+3 ENTERED VA ENTERED
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Note that the graphite is listed as suspended this time.
POLY_3: @@ we try to calculate the equilibrium without graphite.
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 824 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: @@ A number of ,,, after a command means to accept default values.
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PBIN

Conditions:
X(FE)=0.1234, P=1E5, N=1, T=1319.08
DEGREES OF FREEDOM 0

Temperature 1319.08 K (1045.93 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.74204E+01
Total Gibbs energy -2.08664E+04, Enthalpy 2.29690E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

C 8.7660E-01 6.0440E-01 1.9734E+00 7.4555E+03 GRAPHITE
FE 1.2340E-01 3.9560E-01 7.2125E-01 -3.5839E+03 BCC_A2

DIAMOND_FCC_A4 Status ENTERED Driving force 0.0000E+00

Moles 8.3547E-01, Mass 1.0035E+01, Volume fraction 0.0000E+00 Mass fractions:
C 1.00000E+00 FE 0.00000E+00

CEMENTITE Status ENTERED Driving force 0.0000E+00

Moles 1.6453E-01, Mass 7.3856E+00, Volume fraction 0.0000E+00 Mass fractions:
FE 9.33106E-01 C 6.68943E-02
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ It may seem surprising that diamond is stable but the total mole fraction
POLY_3: @@ of iron is less than 0.5, so we are on the carbon rich side
POLY_3: @@ of cementite, and it is reasonable.
POLY_3:
POLY_3: @@ Now try to map the metastable diagram now
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Generating start point 1

Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Generating start point 29
Generating start point 30
Working hard
Generating start point 31
Generating start point 32

Phase region boundary 1 at: 5.000E-01 3.100E+02

BCC_A2
** DIAMOND_FCC_A4
Calculated.. 2 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 5.000E-01 3.000E+02

BCC_A2
** DIAMOND_FCC_A4
Calculated. 24 equilibria

Phase region boundary 3 at: 4.999E-01 8.605E+02

BCC_A2
** CEMENTITE
** DIAMOND_FCC_A4

Phase region boundary 4 at: 8.749E-01 8.605E+02

BCC_A2
** CEMENTITE
Calculated. 7 equilibria

:
:
:

Phase region boundary 44 at: 3.306E-01 2.490E+03

LIQUID
** DIAMOND_FCC_A4
Calculated. 42 equilibria
Terminating at known equilibrium

Phase region boundary 45 at: 3.306E-01 2.490E+03

LIQUID
** DIAMOND_FCC_A4
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 46 at: 9.941E-01 1.794E+03

LIQUID
** BCC_A2
Calculated. 2 equilibria
Terminating at known equilibrium

Phase region boundary 47 at: 9.941E-01 1.794E+03

LIQUID
** BCC_A2
Calculated 12 equilibria
*** BUFFER SAVED ON FILE: BINARY.POLY3
CPU time for maping 5 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: set-tieline
... the command in full is SET_TIELINE_STATUS
PLOTTING EVERY TIE-LINE NO /0/: 5
POST: s-p-f ##1,,,,,,
POST:
POST: set-title example 1f
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ The previous stable diagram is also plotted. The reason is that
POST: @@ we never removed it from the workspace (It can be done with a SAVE
POST: @@ command, please read about this command).
POST: @@
POST: @@ It may be surprising to find that diamond is more stable than
POST: @@ cementite at low temperature. However, one would never find
POST: @@ diamonds in steel, unfortunately, as graphite would form first.
POST: @@
POST: @@ Now change the axis to composition, use weight-percent of carbon
POST: s-d-a x
... the command in full is SET_DIAGRAM_AXIS
VARIABLE : ?
UNKNOWN QUESTION VARIABLE :
VARIABLE : w-p
FOR COMPONENT : c
POST: set-title example 1g
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ The tie-lines now obscure the diagram, take them away
POST: @@ Also change the scale of the x and y axis
POST: s-t-s 0
... the command in full is SET_TIELINE_STATUS
POST: s-s x n 0 5
... the command in full is SET_SCALING_STATUS
POST: s-s y n 600 1600
... the command in full is SET_SCALING_STATUS
POST: set-title example 1h
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Finally add some nice labels
POST: set-lab n
... the command in full is SET_LABEL_CURVE_OPTION
POST: add 2 1250
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 824 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: CEMENTIT+FCC_A1
Text size: /.3999999762/:
POST: set-title example 1i
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: add 1.5 900
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 824 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: BCC_A2+CEMENTIT
Text size: /.3999999762/:
POST: add 1.5 700
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 824 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: BCC_A2+DIAMOND_
Text size: /.3999999762/:
POST: add .2 1500
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 824 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: FCC_A1
Text size: /.3999999762/:
POST: set-title example 1j
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ As graphite is suspended cementite is the stable carbide
POST: @@ so that is the phase that will be listed in the two-phase regions.
POST: @@ The label for the FCC region is a bit too high, move it down
POST: modify
... the command in full is MODIFY_LABEL_TEXT
These labels are defined
No 1 at 2.00000E+00 1.25000E+03 : CEMENTIT+FCC_A1
No 2 at 1.50000E+00 9.00000E+02 : BCC_A2+CEMENTIT
No 3 at 1.50000E+00 7.00000E+02 : BCC_A2+DIAMOND_
No 4 at 2.00000E-01 1.50000E+03 : FCC_A1

Which label to modify? /4/:

New X coordinate /.2/: .2
New Y coordinate /1500/: 1300
New text /FCC_A1/:
POST: set-title example 1k
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
CPU time 11 seconds
THERMO-CALC (2008.05.27:16.05) :example 1a
DATABASE:PBIN
P=1E5, N=1
2500 1:BCC_A2
2:FCC_A1
3:GRAPHITE
4:LIQUID
2000
4 3
4
1
1500 1
2 24

1000 2 3
1
2

500

TEMPERATURE_CELSIUS
1
3

0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION C
THERMO-CALC (2008.05.27:16.05) :example 1b
DATABASE:PBIN
P=1E5, N=1
2500 1:BCC_A2
2:FCC_A1
3:GRAPHITE
4:LIQUID
2000 LIQUID
4 3
4
1
1500 1
2 24

1000 2 3
1
2

500

TEMPERATURE_CELSIUS
1
3

0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION C
THERMO-CALC (2008.05.27:16.05) :example 1c
DATABASE:PBIN
P=1E5, N=1
2500 1:BCC_A2
2:FCC_A1
3:GRAPHITE
4:LIQUID
2000 LIQUID
4 3
4
1
1500 1
2 24

1000 2 3
1
2 FCC_A1+GRAPHITE

500

TEMPERATURE_CELSIUS
1
3

0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION C
THERMO-CALC (2008.05.27:16.05) :example 1d
DATABASE:PBIN
P=1E5, N=1
2500 1:ACR(C),T-273.15

2000

1
1
1500 1
1

1000 1 1

500

TEMPERATURE_CELSIUS
1

0
0 0.2 0.4 0.6 0.8 1.0
ACTIVITY C
THERMO-CALC (2008.05.27:16.05) :example 1e
DATABASE:PBIN
P=1E5, N=1
2500 1:*BCC_A2 FCC_A1
2:*BCC_A2 GRAPHITE
3:*GRAPHITE FCC_A1
4:*LIQUID FCC_A1
5:*BCC_A2 LIQUID
2000 6:*LIQUID GRAPHITE
6

5
1500 1 4

1000 3
1

500

TEMPERATURE_CELSIUS
2

0
0 0.2 0.4 0.6 0.8 1.0
ACTIVITY C
THERMO-CALC (2008.05.27:16.05) :example 1f
DATABASE:PBIN
P=1E5, N=1
2500

2000

1500

1000

TEMPERATURE_KELVIN
500

0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION FE
THERMO-CALC (2008.05.27:16.05) :example 1g
DATABASE:PBIN
P=1E5, N=1
2500

2000

1500

1000

TEMPERATURE_KELVIN
500

0
0 20 40 60 80 100
MASS_PERCENT C
THERMO-CALC (2008.05.27:16.05) :example 1h
DATABASE:PBIN
P=1E5, N=1
1600
1500
1400
1300
1200
1100
1000
900

TEMPERATURE_KELVIN
800
700
600
0 1 2 3 4 5
MASS_PERCENT C
THERMO-CALC (2008.05.27:16.05) :example 1i
DATABASE:PBIN
P=1E5, N=1
1600
1500
1400
1300
CEMENTIT+FCC_A1
1200
1100
1000
900

TEMPERATURE_KELVIN
800
700
600
0 1 2 3 4 5
MASS_PERCENT C
THERMO-CALC (2008.05.27:16.05) :example 1j
DATABASE:PBIN
P=1E5, N=1
1600
1500 FCC_A1
1400
1300
CEMENTIT+FCC_A1
1200
1100
1000
900 BCC_A2+CEMENTIT

TEMPERATURE_KELVIN
800
700 BCC_A2+DIAMOND_

600
0 1 2 3 4 5
MASS_PERCENT C
THERMO-CALC (2008.05.27:16.05) :example 1k
DATABASE:PBIN
P=1E5, N=1
1600
1500
1400
1300 FCC_A1
CEMENTIT+FCC_A1
1200
1100
1000
900 BCC_A2+CEMENTIT

TEMPERATURE_KELVIN
800
700 BCC_A2+DIAMOND_

600
0 1 2 3 4 5
MASS_PERCENT C
2

Plotting of thermodynamic functions in

unary, binary and ternary systems and
working with partial derivatives and partial quantities
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Thermodynamic properties
SYS: @@
SYS: set-log ex02,,
SYS:
SYS:
SYS: go d
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw ssol2
... the command in full is SWITCH_DATABASE
Current database: SGTE Alloy Solutions Database v2

VA DEFINED
B2_BCC L12_FCC AL5FE4:
REJECTED
GAS:G AQUEOUS:A WATER:A
REJECTED
TDB_SSOL2: @@ Pure Fe is selected as unary system
TDB_SSOL2: d-sys fe
... the command in full is DEFINE_SYSTEM
FE DEFINED
TDB_SSOL2: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements,

Calphad Vol 15(1991) p 317-425,
also in NPL Report DMA(A)195 Rev. August 1990’
’H. Du and M. Hillert, revision; C-Fe-N’
’Alan Dinsdale, SGTE Data for Pure Elements, NPL Report DMA(A)195
September 1989’
-OK-
TDB_SSOL2: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: @@ In POLY-3 we first define a single equilibrium
POLY_3: s-c t=300,p=1e5,n=1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7 grid points in 0 s
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL2

Conditions:
T=300, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 300.00 K ( 26.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.58470E+01
Total Gibbs energy -8.18336E+03, Enthalpy 4.66785E+01, Volume 7.10115E-06

Component Moles W-Fraction Activity Potential Ref.stat

FE 1.0000E+00 1.0000E+00 3.7600E-02 -8.1834E+03 SER

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 5.5847E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 1.00000E+00
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ We set T as axis variable
POLY_3: s-a-v
... the command in full is SET_AXIS_VARIABLE
Axis number: /1/: 1
Condition /NONE/: t
Min value /0/: 300
Max value /1/: 2000
Increment /42.5/: 42.5
POLY_3: @@ We always save in order to be able to come back to this point
POLY_3: save tcex02a y
... the command in full is SAVE_WORKSPACES
POLY_3: @@ Step along the axis
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: NORMAL
No initial equilibrium, using default
Step will start from axis value 300.000
Global calculation of initial equilibrium ....OK

Phase Region from 300.000 for:

BCC_A2
Global test at 3.80000E+02 .... OK
Global test at 4.80000E+02 .... OK
Global test at 5.80000E+02 .... OK
Global test at 6.80000E+02 .... OK
Global test at 7.80000E+02 .... OK
Global test at 8.80000E+02 .... OK
Global test at 9.80000E+02 .... OK
Global test at 1.08000E+03 .... OK
Global test at 1.18000E+03 .... OK
Global check of adding phase at 1.18481E+03
Calculated 91 equilibria

Phase Region from 1184.81 for:

BCC_A2
FCC_A1
Calculated 2 equilibria

Phase Region from 1184.81 for:

FCC_A1
Global test at 1.26000E+03 .... OK
Global test at 1.36000E+03 .... OK
Global test at 1.46000E+03 .... OK
Global test at 1.56000E+03 .... OK
Global test at 1.66000E+03 .... OK
Global check of adding phase at 1.66748E+03
Calculated 51 equilibria

Phase Region from 1667.48 for:

BCC_A2
FCC_A1
Calculated 2 equilibria

Phase Region from 1667.48 for:

BCC_A2
Global test at 1.74000E+03 .... OK
Global check of adding phase at 1.81096E+03
Calculated 18 equilibria

Phase Region from 1810.96 for:

LIQUID
BCC_A2
Calculated 2 equilibria
Phase Region from 1810.96 for:
LIQUID
Global test at 1.89000E+03 .... OK
Global test at 1.99000E+03 .... OK
Terminating at 2000.00
Calculated 22 equilibria
*** Buffer saved on file: tcex02a.POLY3
POLY_3: @@ Post processing is the essential part of this example
POLY_3: @@ We will plot Gm, Hm and Cp for some phases
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: @#1Plotformat
POST:
POST: s-p-f ##1,,,,,
POST:
POST:
POST: @@ The x-axis will be the temperature in Kelvin
POST: s-d-a x
... the command in full is SET_DIAGRAM_AXIS
VARIABLE : ?
UNKNOWN QUESTION VARIABLE :
VARIABLE : t-k
POST: @@ The phases for which Gm shall be plotted must be defined
POST: @@ in a table
POST: ent tab
... the command in full is ENTER_SYMBOL
Name: g1
Variable(s): gm(bcc) gm(fcc) gm(liq) gm(hcp)
&
POST:
POST: @@ The table is set as y-axis and all columns included
POST: s-d-a y g1
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-title example 2a
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@
POST: @@ The magnitude makes it difficult to see anything. Enter
POST: @@ functions for the differences with respect to bcc
POST: ent fun dgf=gm(fcc)-gm(bcc);
... the command in full is ENTER_SYMBOL
POST: ent fun dgl=gm(liq)-gm(bcc);
... the command in full is ENTER_SYMBOL
POST: ent fun dgh=gm(hcp)-gm(bcc);
... the command in full is ENTER_SYMBOL
POST: @@ and enter a new table and set it as y-axis
POST: ent tab g2
... the command in full is ENTER_SYMBOL
Variable(s): dgf dgl dgh;
POST: s-d-a y g2
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-title example 2b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ In order to have some identification on the lines
POST: @@ use the command SET_LABEL
POST: s-lab
... the command in full is SET_LABEL_CURVE_OPTION
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /A/: D
POST: set-title example 2c
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Now plot enthalpies
POST: ent tab h1
... the command in full is ENTER_SYMBOL
Variable(s): hm(bcc) hm(fcc) hm(liq) hm(hcp);
POST: s-d-a y h1
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-title example 2d
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ And finally plot heat capacities
POST: ent fun cpb=hm(bcc).t;
... the command in full is ENTER_SYMBOL
POST: ent fun cpf=hm(fcc).t;
... the command in full is ENTER_SYMBOL
POST: ent fun cpl=hm(liq).t;
... the command in full is ENTER_SYMBOL
POST: ent fun cph=hm(hcp).t;
... the command in full is ENTER_SYMBOL
POST: ent tab cp1
... the command in full is ENTER_SYMBOL
Variable(s): t cpb cpf cpl cph;
POST: s-d-a y
... the command in full is SET_DIAGRAM_AXIS
VARIABLE : cp1
COLUMN NUMBER /*/: 2-5
POST: s-d-a x cp1 1
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 2e
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@
POST: @@ In the next case plot functions for a binary system
POST: @@
POST: ba
... the command in full is BACK
POLY_3: go d
... the command in full is GOTO_MODULE
TDB_SSOL2: rej sys
... the command in full is REJECT
VA DEFINED
B2_BCC L12_FCC AL5FE4:
REJECTED
GAS:G AQUEOUS:A WATER:A
REJECTED
REINITIATING GES5 .....
TDB_SSOL2: @@ select the Cu-Fe system and only
TDB_SSOL2: @@ the fcc, bcc, liquid and hcp phases
TDB_SSOL2: d-sys fe cu
... the command in full is DEFINE_SYSTEM
FE CU DEFINED
TDB_SSOL2: rej ph /all
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
HCP_A3 CBCC_A12 CUB_A13
FE4N CUZN_EPS ALCU_EPSILON
ALCU_ETA REJECTED
TDB_SSOL2: rest ph fcc bcc liq hcp
... the command in full is RESTORE
FCC_A1 BCC_A2 LIQUID:L
HCP_A3 RESTORED
TDB_SSOL2: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/: CONSTITUENT
LIQUID:L :CU FE:
> Liquid solution, mainly metallic but also with CaO-SiO2
FCC_A1 :CU FE:VA:
> This is also the MC(1-x) carbide or nitride
BCC_A2 :CU FE:VA:
HCP_A3 :CU FE:VA:
> This is also the M2C carbide and M2N nitride
TDB_SSOL2: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements,

Calphad Vol 15(1991) p 317-425,
also in NPL Report DMA(A)195 Rev. August 1990’
’A. Jansson, Report D 73, Metallografi, KTH, (1986); CU-FE’
’Unassessed parameter, inserted to make this phase less stable.’
’Alan Dinsdale, SGTE Data for Pure Elements, NPL Report DMA(A)195
September 1989’
-OK-
TDB_SSOL2: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: @@ set conditions for a single equilibrium
POLY_3: s-c t=1000,p=1e5,n=1,w(cu)=.01
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 548 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: @@ select the fraction of Cu as axis variable
POLY_3: s-a-v 1
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: w(cu)
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .025
POLY_3: @@ Save always
POLY_3: save tcex02b y
... the command in full is SAVE_WORKSPACES
POLY_3: @@ Now a special STEP option will be selected as the NORMAL
POLY_3: @@ option would only calculate the stable phases. The option
POLY_3: @@ SEPARATE means that all entered phases will be calculated
POLY_3: @@ separately.
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: ?
The following options are available:
NORMAL Stepping with given conditions
INITIAL_EQUILIBRIA An initial equilibrium stored at every step
EVALUATE Specified variables evaluated after each step
SEPARATE_PHASES Each phase calculated separately
T-ZERO T0 line calculation
PARAEQUILIBRIUM Paraequilibrium diagram
MIXED_SCHEIL Scheil with fast diffusing elements
ONE_PHASE_AT_TIME One phase at a time
Option? /NORMAL/: sep
Phase Region from 0.529789 for:
LIQUID
BCC_A2
FCC_A1
HCP_A3

Phase Region from 0.529789 for:

LIQUID
BCC_A2
FCC_A1
HCP_A3
*** Buffer saved on file *** tcex02b.POLY3
POLY_3: @@ Now plot the results in various ways
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: @@ Set the Gm of all phases on the y-axis

POST: s-d-a y gm(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: @@ and the mole percent of Cu on the x-axis
POST: s-d-a x x(cu)
... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use MOLE_FRACTION CU instead of X(CU)
POST: set-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-p-f ##1,,,,,,
POST:
POST: set-title example 2f
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Now plot the enthalpy
POST: s-d-a y hm(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-title example 2g
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ and finally the entropy
POST: s-d-a y sm(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-title example 2h
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ The third case: ternary system, Fe-V-C
POST: @@ Calculate and plot Gm from the iron corner to VC
POST: ba
... the command in full is BACK
POLY_3: go d
... the command in full is GOTO_MODULE
TDB_SSOL2: rej sys
... the command in full is REJECT
VA DEFINED
B2_BCC L12_FCC AL5FE4:
REJECTED
GAS:G AQUEOUS:A WATER:A
REJECTED
REINITIATING GES5 .....
TDB_SSOL2: d-sys fe v c
... the command in full is DEFINE_SYSTEM
FE V C
DEFINED
TDB_SSOL2: rej ph / all
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
HCP_A3 DIAMOND_A4 CBCC_A12
CUB_A13 SIGMA GRAPHITE
CEMENTITE KSI_CARBIDE M23C6
M7C3 M3C2 V3C2
M5C2 FE4N FECN_CHI
REJECTED
TDB_SSOL2: rest ph fcc bcc hcp liq
... the command in full is RESTORE
FCC_A1 BCC_A2 HCP_A3
LIQUID:L RESTORED
TDB_SSOL2: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements,

Calphad Vol 15(1991) p 317-425,
also in NPL Report DMA(A)195 Rev. August 1990’
’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267
TRITA 0237 (1984); C-FE’
’W. Huang, TRITA-MAC 431 (1990); C-V’
’W. Huang, TRITA-MAC 432 (Rev 1989,1990); FE-V’
’W. Huang, TRITA-MAC 432 (1990); C-Fe-V’
’H. Du and M. Hillert, revision; C-Fe-N’
’Alan Dinsdale, SGTE Data for Pure Elements, NPL Report DMA(A)195
September 1989’
’J-O Andersson, CALPHAD Vol 7, (1983), p 305-315 (parameters revised
1986 due to new decription of V) TRITA 0201 (1982); FE-V’
-OK-
TDB_SSOL2: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: @@ set conditions for a single equilibrium
POLY_3: s-c t=1000,p=1e5,n=1,w(v)=.0015,x(c)=.001
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7434 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL2

Conditions:
T=1000, P=1E5, N=1, W(V)=1.5E-3, X(C)=1E-3
DEGREES OF FREEDOM 0

Temperature 1000.00 K ( 726.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.57951E+01
Total Gibbs energy -4.23955E+04, Enthalpy 2.45653E+04, Volume 7.28762E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 1.0000E-03 2.1527E-04 3.4517E-02 -2.7989E+04 SER
FE 9.9736E-01 9.9828E-01 6.1897E-03 -4.2278E+04 SER
V 1.6429E-03 1.5000E-03 4.0603E-07 -1.2236E+05 SER

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 9.9814E-01, Mass 5.5735E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 9.99368E-01 V 6.07187E-04 C 2.49236E-05

FCC_A1#2 Status ENTERED Driving force 0.0000E+00

Moles 1.8638E-03, Mass 6.0522E-02, Volume fraction 1.3611E-06 Mass fractions:
V 8.23695E-01 C 1.75506E-01 FE 7.99461E-04
POLY_3: @?<Hit_return_to_continue>
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1#2 ENTERED 0.00000000E+00 1.86381384E-03
BCC_A2 ENTERED 0.00000000E+00 9.98136187E-01
FCC_A1#1 ENTERED -3.46201654E-02 0.00000000E+00
HCP_A3#2 ENTERED -2.87533368E-01 0.00000000E+00
HCP_A3#1 ENTERED -2.87533368E-01 0.00000000E+00
LIQUID ENTERED -6.51060211E-01 0.00000000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Note we have several composition sets because fcc
POLY_3: @@ (and possibly hcp) can exist both as metallic and
POLY_3: @@ as carbide. However, in this case it is unecessary
POLY_3: @@ as we are only interested in the value of the
POLY_3: @@ thermodynamic functions, not the equilibrium, and therefore
POLY_3: @@ we suspend them
POLY_3: c-s p fcc#1 hcp#2
... the command in full is CHANGE_STATUS
Status: /ENTERED/: sus
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1000, P=1E5, N=1, W(V)=1.5E-3, X(C)=1E-3
DEGREES OF FREEDOM 0
POLY_3: @@ We would like to calculate the Gibbs energy from
POLY_3: @@ pure Fe to the corner VC. Select a line with equal
POLY_3: @@ fraction of V and C
POLY_3: s-c x(v)-x(c)=0
... the command in full is SET_CONDITION
POLY_3: s-c w(v)=none
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1000, P=1E5, N=1, X(C)=1E-3, X(V)-X(C)=0
DEGREES OF FREEDOM 0
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 7434 grid points in 1 s
10 ITS, CPU TIME USED 1 SECONDS
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL2

Conditions:
T=1000, P=1E5, N=1, X(C)=1E-3, X(V)-X(C)=0
DEGREES OF FREEDOM 0

Temperature 1000.00 K ( 726.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.57983E+01
Total Gibbs energy -4.23417E+04, Enthalpy 2.46252E+04, Volume 7.29341E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 1.0000E-03 2.1526E-04 9.5408E-02 -1.9536E+04 SER
FE 9.9800E-01 9.9887E-01 6.1909E-03 -4.2277E+04 SER
V 1.0000E-03 9.1296E-04 1.6017E-07 -1.3010E+05 SER

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 9.9858E-01, Mass 5.5752E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 9.99692E-01 V 2.40066E-04 C 6.83772E-05

FCC_A1#2 Status ENTERED Driving force 0.0000E+00

Moles 1.4209E-03, Mass 4.5815E-02, Volume fraction 1.6714E-06 Mass fractions:
V 8.19759E-01 C 1.78955E-01 FE 1.28636E-03
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Set the fraction of C as axis
POLY_3: @@ The fraction of V will be the same
POLY_3: s-a-v
... the command in full is SET_AXIS_VARIABLE
Axis number: /1/: 1
Condition /NONE/: x(c)
Min value /0/: 0
Max value /1/: .5
Increment /.0125/: .0125
POLY_3: save tcex02c y
... the command in full is SAVE_WORKSPACES
POLY_3: @@ step along the axis
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: sep
Phase Region from 0.330065 for:
LIQUID
BCC_A2
FCC_A1#2

Phase Region from 0.330065 for:

LIQUID
BCC_A2
FCC_A1#2

Phase Region from 0.480604E-02 for:

HCP_A3#1

Phase Region from 0.480604E-02 for:

HCP_A3#1
*** Buffer saved on file *** tcex02c.POLY3
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: @@ plot the Gm versus carbon content

POST: l-p-s
... the command in full is LIST_PLOT_SETTINGS
GRAPHIC DEVICE: X-windows ( # 9) PLOTFILE: SCREEN
FONT: (# 1) Cartographic Roman
AXIS PLOT YES
RASTER PLOT : NO
TRIANGULAR PLOT : NO

AUTOMATIC SCALING

AUTOMATIC AXIS TEXT

AXIS VARIABLES
POST: s-d-a x x(c)
... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use MOLE_FRACTION C instead of X(C)
POST: s-d-a y gm(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-p-f ##1,,,,,,,
POST:
POST: set-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 2i
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ The fourth case: more partial derivatives
POST: back
POLY_3: go d
... the command in full is GOTO_MODULE
TDB_SSOL2: rej sys
... the command in full is REJECT
VA DEFINED
B2_BCC L12_FCC AL5FE4:
REJECTED
GAS:G AQUEOUS:A WATER:A
REJECTED
REINITIATING GES5 .....
TDB_SSOL2: def-sys al cu
... the command in full is DEFINE_SYSTEM
AL CU DEFINED
TDB_SSOL2: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements,

Calphad Vol 15(1991) p 317-425,
also in NPL Report DMA(A)195 Rev. August 1990’
’I Ansara, P Willemin B Sundman (1988); Al-Ni’
’N. Saunders, unpublished research, COST-507, (1991); Al-Cu’
’M. Kowalski, RWTH, unpublished work (1990); Cu-Zn’
’N. Saunders, private communication (1991); Al-Ti-V’
BINARY L0 PARAMETERS ARE MISSING
CHECK THE FILE MISSING.LIS FOR COMPLETE INFO
-OK-
TDB_SSOL2: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=1400 p=1e5 n=1 x(al)=.1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1242 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL2

Conditions:
T=1400, P=1E5, N=1, X(AL)=0.1
DEGREES OF FREEDOM 0

Temperature 1400.00 K (1126.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.98896E+01
Total Gibbs energy -8.50789E+04, Enthalpy 3.56307E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

AL 1.0000E-01 4.5052E-02 1.5146E-06 -1.5598E+05 SER
CU 9.0000E-01 9.5495E-01 1.3173E-03 -7.7201E+04 SER

LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 5.9890E+01, Volume fraction 0.0000E+00 Mass fractions:
CU 9.54948E-01 AL 4.50522E-02
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ check the activity of aluminum
POLY_3: show acr(al)
... the command in full is SHOW_VALUE
ACR(AL)=1.5146067E-6
POLY_3: @@ This activity value is referred to fcc Al at 298.15 K.
POLY_3: @@ Set proper reference state for activities
POLY_3: set-ref-state al
... the command in full is SET_REFERENCE_STATE
Reference phase: liq
Temperature /*/:
Pressure /1E5/:
POLY_3:
POLY_3: set-ref-state cu
... the command in full is SET_REFERENCE_STATE
Reference phase: liq
Temperature /*/:
Pressure /1E5/:
POLY_3:
POLY_3: show acr(al)
... the command in full is SHOW_VALUE
ACR(AL)=9.0463987E-4
POLY_3: @@ This value is better. The corresponding chemical potential is
POLY_3: show mur(al)
... the command in full is SHOW_VALUE
MUR(AL)=-81575.013
POLY_3: @@ The relation is simply that acr(al)=exp(mur(al)/RT). Check that
POLY_3: enter fun test
... the command in full is ENTER_SYMBOL
Function: exp(mur(al)/8.31451/T);
POLY_3: show test
... the command in full is SHOW_VALUE
TEST=9.0463987E-4
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ POLY allows calculation of partial derivatives of thermodynamic
POLY_3: @@ quantities of original reference state with respect to fractions
POLY_3: @@ that are conditions. For example
POLY_3: show gm.x(al)
... the command in full is SHOW_VALUE
GM.X(AL)=-78783.802
POLY_3: @@ This is not the same as the chemical potential. It actually
POLY_3: @@ equals to the so-called diffusion potential: mu(al)-mu(cu).
POLY_3: ent fun diffmu=mu(al)-mu(cu);
... the command in full is ENTER_SYMBOL
POLY_3: show diffmu
... the command in full is SHOW_VALUE
DIFFMU=-78783.802
POLY_3: @@ The relation between the chemical potential and the partial derivative is
POLY_3: @@
POLY_3: @@ mu(al) = gm + gm.x(al) - x(al)*gm.x(al)
POLY_3: @@
POLY_3: @@ We can enter this as a function also.
POLY_3: enter fun dgdx=gm+gm.x(al)-x(al)*gm.x(al);
... the command in full is ENTER_SYMBOL
POLY_3: sh dgdx
... the command in full is SHOW_VALUE

Warning: All functions are evaluated for this command and as there are
one or more functions with a derivative which may be irrelevant
for this equilibrium some functions may have wrong values.
If possible enter derivatives as VARIABLES instead

DGDX=-155984.34
POLY_3: sh mu(al)
... the command in full is SHOW_VALUE
MU(AL)=-155984.34
POLY_3: @@ Partial entropy is the negative of mu(al).t
POLY_3: ent fun ps=-mu(al).t;
... the command in full is ENTER_SYMBOL
POLY_3: sh ps
... the command in full is SHOW_VALUE

PS=93.397812
POLY_3: @@ Partial enthalpy is h = g + s*t
POLY_3: enter fun ph=mu(al)+ps*t;
... the command in full is ENTER_SYMBOL
POLY_3: sh ph
... the command in full is SHOW_VALUE

PH=-25227.4
POLY_3: @@ Partial enthalpy can also be calculated in a similar way as chemical
POLY_3: @@ potential
POLY_3: @@ partial enthalpy = hm + hm.x(al) - x(al)*hm.x(al)
POLY_3: ent fun ph1=hm+hm.x(al)-x(al)*hm.x(al);
... the command in full is ENTER_SYMBOL
POLY_3: sh ph1
... the command in full is SHOW_VALUE

PH1=-25227.4
POLY_3: @@ As can be seen, ph1 = ph.
POLY_3: @@ Another useful quantity is mu(al).x(al). That is related to
POLY_3: @@ the thermodynamic factor and part of the diffusion coefficient.
POLY_3: show mu(al).x(al)
... the command in full is SHOW_VALUE
MU(AL).X(AL)=307908.74
POLY_3: @?<Hit_return_to_continue>
CPU time 4 seconds
THERMO-CALC (2008.05.27:16.05) :example 2a
DATABASE:SSOL2
P=1E5, N=1
2

-2

-4

-6

TABLE G1
-8

-10

-12
104
-14
0 500 1000 1500 2000
TEMPERATURE_KELVIN
THERMO-CALC (2008.05.27:16.05) :example 2b
DATABASE:SSOL2
P=1E5, N=1
18
16
14
12
10
8
6

TABLE G2
4
2
0
3
10
-2
0 500 1000 1500 2000
TEMPERATURE_KELVIN
THERMO-CALC (2008.05.27:16.05) :example 2c
DATABASE:SSOL2
P=1E5, N=1
18 1:T, DGF
2:T, DGL
16 3:T, DGH

14
12
10 2

8
3
6

TABLE G2
33
2 3
4 3
3 3 2
2 1
2
2 1
1 1 1112
0 2
103
-2
0 500 1000 1500 2000
TEMPERATURE_KELVIN
THERMO-CALC (2008.05.27:16.05) :example 2d
DATABASE:SSOL2
P=1E5, N=1
9 1:T, HM(BCC_A2)
2:T, HM(FCC_A1)
8 3 3:T, HM(LIQUID)
4:T, HM(HCP_A3)
3
3
7 3
12
4
6 3 1
2
12 4
1
2 4
5 4
3
124
4
3 2

TABLE H1
1
4
3
24
2
1
1
4
10
0
0 500 1000 1500 2000
TEMPERATURE_KELVIN
THERMO-CALC (2008.05.27:16.05) :example 2e
DATABASE:SSOL2
P=1E5, N=1
60 1: T,, CPB
2: T,, CPF
56 3: T,, CPL
4: T,, CPH

48
3
3
44 1
24
1
40 1 24
3
1

TABLE CP1
24
36

32
234

24
0 500 1000 1500 2000
TABLE CP1
THERMO-CALC (2008.05.27:16.05) :example 2f
DATABASE:SSOL2
T=1000, P=1E5, N=1;
-35 1:X(CU),GM(LIQUID)
1
2:X(CU),GM(BCC_A2)
-36 3:X(CU),GM(FCC_A1)
4:X(CU),GM(HCP_A3)
-37
-38
-39 1
4
-40
2
-41 3
2

GM(*)
-42
-43 3
4
-44
-45
-46
103
-47
0 0.2 0.4 0.6 0.8 1.0
X(CU)
THERMO-CALC (2008.05.27:16.05) :example 2g
DATABASE:SSOL2
T=1000, P=1E5, N=1;
50 1:X(CU),HM(LIQUID)
2:X(CU),HM(BCC_A2)
1 3:X(CU),HM(FCC_A1)
45 4:X(CU),HM(HCP_A3)

1
40

35
32
4 2

HM(*)
30 3

4
25

20
103
15
0 0.2 0.4 0.6 0.8 1.0
X(CU)
THERMO-CALC (2008.05.27:16.05) :example 2h
DATABASE:SSOL2
T=1000, P=1E5, N=1;
84 1:X(CU),SM(LIQUID)
2:X(CU),SM(BCC_A2)
82 1 3:X(CU),SM(FCC_A1)
1 4:X(CU),SM(HCP_A3)
80
78
76
32
74

SM(*)
2
3
72
4
70 4

68
66
64
0 0.2 0.4 0.6 0.8 1.0
X(CU)
THERMO-CALC (2008.05.27:16.05) :example 2i
DATABASE:SSOL2
T=1000, P=1E5, N=1, X(V)-X(C)=0;
-35 1:X(C),GM(LIQUID)
2:X(C),GM(BCC_A2)
4 3:X(C),GM(FCC_A1#2)
-40 2 4 4:X(C),GM(HCP_A3#1)
1
-45 3 1
2

-50

-55

GM(*)
-60

-65
3
-70
103
-75
0 0.1 0.2 0.3 0.4 0.5
X(C)
3

Calculation
of an isothermal section
using the TERNARY module
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculation of an isothermal section using ternary module
SYS: @@
SYS: set-log ex03,,
SYS:
SYS: go tern
... the command in full is GOTO_MODULE

Quick ternary phase diagram calculation module

THERMODYNAMIC DATABASE module running on UNIX / KTH

Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
Current database: TCS Public Ternary Alloys TDB v1

VA DEFINED
Database: /PTERN/: PTERN
First element: ?
The following assessed systems
AL-MG AL-SI MG-SI C-FE C-CR C-V CR-FE FE-V AL-MG-SI
C-CR-FE C-FE-V

First element: fe
Second element: c
Third element: cr
Phase Diagram, Monovariants, or Liquidus Surface: /Phase_Diagram/: Phase_Diagram
Temperature (C) /1000/: 1200
Global minimization on: /Y/:
VA DEFINED
REINITIATING GES5 .....
C CR FE
DEFINED
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317
-425, also in NPL Report DMA(A)195 Rev. August 1990’
’J-O Andersson, Calphad Vol 11 (1987) p 271-276, TRITA 0314; C-CR’
’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984);
C-FE’
’J-O Andersson, B. Sundman, CALPHAD Vol 11, (1987), p 83-92 TRITA 0270
(1986); CR-FE’
’Byeong-Joo Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2;
Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’
’J-O Andersson, Met. Trans A, Vol 19A, (1988) p 627-636 TRITA 0207 (1986);
C-CR-FE’
’W. Huang, TRITA-MAC 441 (1990), Fe-Mn-V-C ’
-OK-
... the command in full is ADD_INITIAL_EQUILIBRIUM
... the command in full is ADD_INITIAL_EQUILIBRIUM
Start points provided by database
Version S mapping is selected
Organizing start points

Using ADDED start equilibria

Generating start point 1

Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Working hard

Phase region boundary 1 at: 4.083E-01 4.852E-01

BCC_A2#1
** M23C6
*** Buffer saved on file: ISOTHER.POLY3
Calculated 60 equilibria

Phase region boundary 2 at: 4.083E-01 4.852E-01

BCC_A2#1
** M23C6
Calculated. 6 equilibria

Phase region boundary 3 at: 3.630E-01 5.301E-01

BCC_A2#1
** FCC_A1#2
** M23C6

Phase region boundary 4 at: 2.107E-01 7.727E-01

BCC_A2#1
** FCC_A1#1
Calculated 29 equilibria

:
:
:

Phase region boundary 23 at: 3.630E-01 5.301E-01

BCC_A2#1
** M23C6
Calculated 61 equilibria

Phase region boundary 24 at: 9.314E-02 2.569E-01

** GRAPHITE
M7C3
Calculated. 19 equilibria
Terminating at known equilibrium

Phase region boundary 25 at: 4.605E-02 3.289E-01

CEMENTITE
** GRAPHITE
Calculated. 2 equilibria
Terminating at known equilibrium

Phase region boundary 26 at: 1.392E-01 5.858E-01

CEMENTITE
** M7C3
Calculated. 3 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: ISOTHER.POLY3
CPU time for maping 5 seconds

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST:
POST: @@ The plot device is set interactively
POST: @#1Plotformat
POST:
POST: s-p-f ##1,,,,,
POST:
POST: set-title example 3a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Add some labels
POST: add .35 .3
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: GRAPHITE+M7C3
Text size: /.3999999762/:
POST: add .05 .2
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: FCC_A1+M7C3
Text size: /.3999999762/:
POST: set-title example 3b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: add .3 .01
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
Stable phases are: LIQUID+GRAPHITE
Text size: /.3999999762/:
POST: add .35 .1
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: CEMENTIT+GRAPHITE+M7C3
Text size: /.3999999762/:
POST: add .01 .5
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: BCC_A2+M23C6
Text size: /.3999999762/:
POST: set-title example 3c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ We can try the same exercise as in example 1, use
POST: @@ carbon activity as one axis
POST: s-d-a x ac c
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 3d
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ With these axes it is better to have a square diagram!
POST: s-dia-type
... the command in full is SET_DIAGRAM_TYPE
TRIANGULAR DIAGRAM (Y OR N) /N/: N
CREATE TETRAHEDRON WRML FILE (Y OR N) /N/:
POST:
POST: set-title example 3e
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ The activity axis is probably better as logarithmic
POST: s-a-ty x
... the command in full is SET_AXIS_TYPE
AXIS TYPE /LINEAR/: log
POST: set-title example 3f
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ In order for pure graphite to have activity one, the reference
POST: @@ state of C should be set to graphite. In addition,
POST: @@ the solubility lines now cross! Is the diagram wrong?
POST: @@ No, in this case one should not use the mole fraction of Cr
POST: @@ but the metallic fraction. This can be set by setting
POST: @@ the status of C to "special". All species set as special
POST: @@ will be excluded from the summation of fractions.
POST: @@ The special status is set in the POLY module
POST: ba
... the command in full is BACK
SYS: go p-3
... the command in full is GOTO_MODULE
POLY_3:
POLY_3: s-r-s
... the command in full is SET_REFERENCE_STATE
Component: c
Reference phase: gra
Temperature /*/:
Pressure /1E5/:
POLY_3: ch-st
... the command in full is CHANGE_STATUS
For phases, species or components? /PHASES/: c
Name(s): c
Status: /ENTERED/: ?
Status

The new status to be assigned must be given.

* For species, the values ENTERED or SUSPENDED can be used.

* For components, the status ENTERED, SUSPENDED or SPECIAL can be given.

SPECIAL means that this component will be excluded from sums for
mole fractions and mass fractions.

* For phases, the status ENTERED, SUSPENDED, DORMANT or FIXED can be given.
DORMANT means the same as suspended but the driving force will be
calculated. FIXED means that it is a condition that the phase is stable.

For instance, for the so-called "u" fractions, when one or more of the
components are excluded from the summation, one must specify which
component should be excluded from the calculation of the mole fraction.
This component must have the status SPECIAL. This is assigned by the
CHANGE_STATUS command:
Change_status comp C=special
Status: /ENTERED/: special
POLY_3:
POLY_3: post
POST: s-p-f ##1,,,,,
POST:
POST: set-title example 3g
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Finally scale
POST: s-s x n .001 1
... the command in full is SET_SCALING_STATUS
POST: set-title example 3h
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ This kind of diagram is useful to understand diffusion paths.
POST: @@
POST: @@ The phase labels were lost when we changed axis
POST: @@ One may add them again
POST: add .05 .3
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Testing POLY result by global minimization procedure
Calculated 7985 grid points in 1 s
Stable phases are: FCC_A1+M7C3
Text size: /.3999999762/:
POST: set-title example 3i
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
CPU time 11 seconds
THERMO-CALC (2008.05.27:16.05) :example 3a
DATABASE:PTERN
T=1473.15, P=1E5, N=1;

1.0 1:BCC_A2#1
2:M23C6
0.9 3:FCC_A1#1
4:M7C3
0.8 5:LIQUID
6:CEMENTITE
1 22 7:GRAPHITE

CR
0.7 44
8:M3C2

N
1
8
0.6

TIO
C
0.5 2

A
4

FR
0.4 4

E_
0.3 4

MOL
3 4
0.2
0.1 31 3 5 66
5
3 55 7
0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION C
THERMO-CALC (2008.05.27:16.05) :example 3b
DATABASE:PTERN
T=1473.15, P=1E5, N=1;

1.0 1:BCC_A2#1
2:M23C6
0.9 3:FCC_A1#1
4:M7C3
0.8 5:LIQUID
6:CEMENTITE
1 22 7:GRAPHITE

CR
0.7 44
8:M3C2

N
1
8
0.6

TIO
C
0.5 2

A
4

FR
0.4 4

E_
0.3 GRAPHITE+M7C3 4

MOL
4
3 FCC_A1+M7C3
0.2
0.1 31 3 5 66
5
3 55 7
0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION C
THERMO-CALC (2008.05.27:16.05) :example 3c
DATABASE:PTERN
T=1473.15, P=1E5, N=1;

1.0 1:BCC_A2#1
2:M23C6
0.9 3:FCC_A1#1
4:M7C3
0.8 5:LIQUID
6:CEMENTITE
1 22 7:GRAPHITE

CR
0.7 44
8:M3C2

N
1
8
0.6

TIO
C
2
0.5 BCC_A2+M23C6

A
4

FR
0.4 4

_
E
0.3 GRAPHITE+M7C3 4

MOL
4
0.2 3FCC_A1+M7C3
1 66 CEMENTIT+GRAPHITE+M7C3
0.1 3 3 5
5
0 3 55 LIQUID+GRAPHITE 7
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION C
THERMO-CALC (2008.05.27:16.05) :example 3d
DATABASE:PTERN
T=1473.15, P=1E5, N=1;

1.0 1:BCC_A2#1
2:M23C6
0.9 3:FCC_A1#1
4:M7C3
0.8 5:LIQUID
2 6:CEMENTITE
12
2 7:GRAPHITE

CR
0.7 4
8:M3C2

N
1
8
0.6

TIO
C
0.5 2

A
FR
0.4 4

E_
0.3 4

MOL
0.2 3

31 3 5 6 6
0.1 5
3
5 7
5
0
0 0.02 0.04 0.06 0.08 0.10 0.12
ACTIVITY C
THERMO-CALC (2008.05.27:16.05) :example 3e
DATABASE:PTERN
T=1473.15, P=1E5, N=1;
1.0 1:BCC_A2#1
2:M23C6
0.9 3:FCC_A1#1
4:M7C3
5:LIQUID
0.8 6:CEMENTITE
22 7:GRAPHITE
1
24 4 8:M3C2
0.7
1
8
0.6
0.5 2
4
0.4 4

0.3 4

MOLE_FRACTION CR
3 4
0.2
1
3 6
0.1 3 5 6 6
5
3
5 7
5
0
0 0.02 0.04 0.06 0.08 0.10 0.12
ACTIVITY C
THERMO-CALC (2008.05.27:16.05) :example 3f
DATABASE:PTERN
T=1473.15, P=1E5, N=1;
1.0 1:BCC_A2#1
2:M23C6
0.9 3:FCC_A1#1
4:M7C3
5:LIQUID
0.8 6:CEMENTITE
2 2 7:GRAPHITE
12 4 4 8:M3C2
0.7
1
8
0.6
0.5 2
4
0.4 4

0.3 4

MOLE_FRACTION CR
3 4
0.2
3 1
0.1 3 5 666
5
55
3 7
0
-2 -1
10-1010-9 10-8 10-7 10-6 10-5 10-4 10-3 10 10 100
ACTIVITY C
THERMO-CALC (2008.05.27:16.05) :example 3g
DATABASE:PTERN
T=1473.15, P=1E5, N=1;
8
4
1.0 4 1:BCC_A2#1
2:M23C6
0.9 2 2 3:FCC_A1#1
2
4:M7C3
5:LIQUID
0.8 6:CEMENTITE
7:GRAPHITE
0.7 1 8:M3C2
1 2 4
0.6 4

0.5
0.4 4

0.3 4

MOLE_FRACTION CR
0.2 3
66
3 1 3 56
0.1 5
3
55
7
0
10-9 10-8 10-7 10-6 10-5 10-4 10-3 10-2 10-1 100
ACTIVITY C
THERMO-CALC (2008.05.27:16.05) :example 3h
DATABASE:PTERN
T=1473.15, P=1E5, N=1;
8
4
1.0 4 1:BCC_A2#1
2 2:M23C6
0.9 2 3:FCC_A1#1
2
4:M7C3
5:LIQUID
0.8 6:CEMENTITE
7:GRAPHITE
0.7 1 8:M3C2
1 2 4
0.6 4

0.5
0.4 4

0.3 4

MOLE_FRACTION CR
0.2 3
3 66
1 3 5 6
0.1 5
3
5 7
5
0
0
10-3 10-2 10-1 10
ACTIVITY C
THERMO-CALC (2008.05.27:16.05) :example 3i
DATABASE:PTERN
T=1473.15, P=1E5, N=1;
8
4
1.0 4 1:BCC_A2#1
2 2:M23C6
0.9 2 3:FCC_A1#1
2
4:M7C3
5:LIQUID
0.8 6:CEMENTITE
7:GRAPHITE
0.7 1 8:M3C2
1 2 4
0.6 4

0.5
0.4 4

0.3 FCC_A1+M7C34

MOLE_FRACTION CR
0.2 3
3 66
1 3 5 6
0.1 5
3
5 7
5
0
0
10-3 10-2 10-1 10
ACTIVITY C
4

Calculation
of the Fe-Cr phase diagram
(How to handle miscibility gap)
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculation of the miscibility gap in Fe-Cr
SYS: @@
SYS: @@ From Version R, users do not need to use extra commands to
SYS: @@ handle miscibility map calculations. The Global Minimization
SYS: @@ procedure can find a miscibility gap automatically.
SYS: @@ From Version S, users can use ’MAP’ without adding initial
SYS: @@ equilibrium. The new mapping procedure will find all connected
SYS: @@ or non-connected phase boundaries in a phase diagram.
SYS: @@
SYS: set-log ex04,,,
SYS:
SYS: go data
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw PTERN
... the command in full is SWITCH_DATABASE
Current database: TCS Public Ternary Alloys TDB v1

VA DEFINED
TDB_PTERN: def-sys
... the command in full is DEFINE_SYSTEM
ELEMENTS: fe cr
FE CR DEFINED
TDB_PTERN: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/:
LIQUID:L :CR FE:
> This is metallic liquid solution phase, with C species
FCC_A1 :CR FE:VA:
BCC_A2 :CR FE:VA:
HCP_A3 :FE:VA:
SIGMA :FE:CR:CR FE:
TDB_PTERN: rej ph /all
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
HCP_A3 SIGMA REJECTED
TDB_PTERN: rest ph liq fcc bcc sigma
... the command in full is RESTORE
LIQUID:L FCC_A1 BCC_A2
SIGMA RESTORED
TDB_PTERN: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317
-425, also in NPL Report DMA(A)195 Rev. August 1990’
’J-O Andersson, B. Sundman, CALPHAD Vol 11, (1987), p 83-92 TRITA 0270
(1986); CR-FE’
-OK-
TDB_PTERN: go p-3
... the command in full is GOTO_MODULE
POLY version 3.32, Dec 2007
POLY_3: l-st
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
CR ENTERED SER
FE ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
SIGMA ENTERED 0.00000000E+00 0.00000000E+00
FCC_A1 ENTERED 0.00000000E+00 0.00000000E+00
BCC_A2 ENTERED 0.00000000E+00 0.00000000E+00
LIQUID ENTERED 0.00000000E+00 0.00000000E+00
*** STATUS FOR ALL SPECIES
CR ENTERED FE ENTERED VA ENTERED
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ There is a miscibility gap in BCC Fe-Cr. Prior to version R, we
POLY_3: @@ must tell the program by the command SPECIAL/SET_MISCIBILITY_GAP.
POLY_3: @@ From version R, the Global Minimization procedure can find the
POLY_3: @@ miscibility gap automatically.
POLY_3: @@ Let us first calculate the low temperature region.
POLY_3: s-c x(cr)=.6 t=700 p=101325 n=1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 548 grid points in 0 s
Found the set of lowest grid points in 0 s
Creating a new composition set BCC_A2#2
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: PTERN

Conditions:
X(CR)=0.6, T=700, P=1.01325E5, N=1
DEGREES OF FREEDOM 0

Temperature 700.00 K ( 426.85 C), Pressure 1.013250E+05

Number of moles of components 1.00000E+00, Mass in grams 5.35364E+01
Total Gibbs energy -2.30650E+04, Enthalpy 1.31808E+04, Volume 7.26677E-06

Component Moles W-Fraction Activity Potential Ref.stat

CR 6.0000E-01 5.8274E-01 2.3706E-02 -2.1779E+04 SER
FE 4.0000E-01 4.1726E-01 1.3646E-02 -2.4994E+04 SER

BCC_A2#1 Status ENTERED Driving force 0.0000E+00

Moles 6.0119E-01, Mass 3.1438E+01, Volume fraction 6.0387E-01 Mass fractions:
CR 9.17510E-01 FE 8.24897E-02

BCC_A2#2 Status ENTERED Driving force 0.0000E+00

Moles 3.9881E-01, Mass 2.2098E+01, Volume fraction 3.9613E-01 Mass fractions:
FE 8.93536E-01 CR 1.06464E-01
POLY_3:@?
POLY_3: @@ Now make a calculation at a higher temperature
POLY_3: s-c t=900
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 548 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: PTERN
Conditions:
X(CR)=0.6, T=900, P=1.01325E5, N=1
DEGREES OF FREEDOM 0

Temperature 900.00 K ( 626.85 C), Pressure 1.013250E+05

Number of moles of components 1.00000E+00, Mass in grams 5.35364E+01
Total Gibbs energy -3.49339E+04, Enthalpy 2.36270E+04, Volume 5.01460E-06

Component Moles W-Fraction Activity Potential Ref.stat

CR 6.0000E-01 5.8274E-01 1.2780E-02 -3.2625E+04 SER
FE 4.0000E-01 4.1726E-01 5.9093E-03 -3.8397E+04 SER

SIGMA Status ENTERED Driving force 0.0000E+00

Moles 6.3242E-01, Mass 3.4078E+01, Volume fraction 4.6246E-01 Mass fractions:
FE 5.08488E-01 CR 4.91512E-01

BCC_A2#1 Status ENTERED Driving force 0.0000E+00

Moles 3.6758E-01, Mass 1.9458E+01, Volume fraction 5.3754E-01 Mass fractions:
CR 7.42505E-01 FE 2.57495E-01
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ The Fe-Cr phase diagram has three non-connected two-phase regions.
POLY_3: @@ Prior to version S, it requires three initial equilibria and a special
POLY_3: @@ procedure to help the program to find these regions. From version S,
POLY_3: @@ if the user does not use ’ADD’, the new mapping procedure will
POLY_3: @@ automatically find all three non-connected phase regions.
POLY_3: s-a-v 1 x(cr)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: 1
Increment /.025/:
POLY_3: s-a-v 2
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: t
Min value /0/: 600
Max value /1/: 2200
Increment /40/:
POLY_3: @@ Always a SAVE command before MAP (or STEP) unless
POLY_3: @@ you want to overlay this calculation with an earlier one
POLY_3: save tcex04 y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 1.067E-02 1.169E+03

BCC_A2#1
** FCC_A1
*** Buffer saved on file: tcex04.POLY3
Calculated 13 equilibria

Phase region boundary 2 at: 1.067E-02 1.169E+03

BCC_A2#1
** FCC_A1
Calculated 48 equilibria

Phase region boundary 3 at: 5.119E-01 6.100E+02

** BCC_A2#1
BCC_A2#2
Calculated.. 2 equilibria
Terminating at axis limit.

Phase region boundary 4 at: 5.112E-01 6.000E+02

BCC_A2#1
** BCC_A2#2
Calculated. 10 equilibria

:
:
:

Phase region boundary 23 at: 6.876E-01 2.042E+03

LIQUID
** BCC_A2#1
Calculated 67 equilibria

Phase region boundary 24 at: 6.876E-01 2.042E+03

LIQUID
** BCC_A2#1
Calculated 35 equilibria

Phase region boundary 25 at: 9.906E-01 2.178E+03

LIQUID
** BCC_A2#1
Calculated 92 equilibria

Phase region boundary 26 at: 9.906E-01 2.178E+03

LIQUID
** BCC_A2#1
Calculated 15 equilibria
*** BUFFER SAVED ON FILE: tcex04.POLY3
CPU time for maping 8 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: @#1Plotformat
POST:
POST: s-p-f ##1,,,,,,,,,
*** ERROR 1037 IN GETINT
*** NO DIGIT
POST:
POST: s-t-s 6
... the command in full is SET_TIELINE_STATUS
POST: set_title example 4a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 11 seconds
THERMO-CALC (2008.05.27:16.06) :example 4a
DATABASE:PTERN
P=1.01325E5, N=1;
2200

2000

1800

1600

1400

1200

1000

TEMPERATURE_KELVIN
800

600
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION CR
5

Calculation of a vertical section

in the Al-Mg-Si system
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculation of a vertical section from Al to 30% Mg2Si
SYS: @@
SYS: set-log ex05,,
SYS: go d
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw PTERN
... the command in full is SWITCH_DATABASE
Current database: TCS Public Ternary Alloys TDB v1

VA DEFINED
TDB_PTERN: def-sys al mg si
... the command in full is DEFINE_SYSTEM
AL MG SI
DEFINED
TDB_PTERN: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317
-425, also in NPL Report DMA(A)195 Rev. August 1990’
’N Saunders, COST project (1994); MG-SI’
’H L Lukas, COST project (1994); AL-SI’
’H L Lukas, COST project (1994); MG-SI’
’H L Lukas, COST project (1994); AL-MG-SI’
-OK-
TDB_PTERN: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=1000,p=1e5,n=1
... the command in full is SET_CONDITION
POLY_3: @@ We shall calculate along a line where the Mg content is twice
POLY_3: @@ that of the Si content, this can be used as a condition.
POLY_3: @@ Note that the whole equation must be given before the equal sign.
POLY_3: @@ It is wrong to write s-c x(mg)=2*x(si).
POLY_3: s-c x(mg)-2*x(si)=0
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1000, P=1E5, N=1, X(MG)-2*X(SI)=0
DEGREES OF FREEDOM 1
POLY_3: s-c w(si)=0.1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 7891 grid points in 0 s
23 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: PTERN

Conditions:
T=1000, P=1E5, N=1, X(MG)-2*X(SI)=0, W(SI)=0.1
DEGREES OF FREEDOM 0

Temperature 1000.00 K ( 726.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 2.65797E+01
Total Gibbs energy -4.90158E+04, Enthalpy 3.04468E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

AL 7.1608E-01 7.2692E-01 4.5195E-03 -4.4893E+04 SER
MG 1.8928E-01 1.7308E-01 3.5143E-04 -6.6130E+04 SER
SI 9.4640E-02 1.0000E-01 3.9639E-03 -4.5984E+04 SER

LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 2.6580E+01, Volume fraction 0.0000E+00 Mass fractions:
AL 7.26918E-01 MG 1.73082E-01 SI 1.00000E-01
POLY_3: @?<Hit_return_to_continue>
POLY_3: ?
... the command in full is HELP
ADD_INITIAL_EQUILIBRIUM EXIT REINITIATE_MODULE
ADVANCED_OPTIONS GOTO_MODULE SAVE_WORKSPACES
AMEND_STORED_EQUILIBRIA HELP SELECT_EQUILIBRIUM
BACK INFORMATION SET_ALL_START_VALUES
CHANGE_STATUS LIST_AXIS_VARIABLE SET_AXIS_VARIABLE
COMPUTE_EQUILIBRIUM LIST_CONDITIONS SET_CONDITION
COMPUTE_TRANSITION LIST_EQUILIBRIUM SET_INPUT_AMOUNTS
CREATE_NEW_EQUILIBRIUM LIST_INITIAL_EQUILIBRIA SET_INTERACTIVE
DEFINE_COMPONENTS LIST_STATUS SET_NUMERICAL_LIMITS
DEFINE_DIAGRAM LIST_SYMBOLS SET_REFERENCE_STATE
DEFINE_MATERIAL LOAD_INITIAL_EQUILIBRIUM SET_START_CONSTITUTION
DELETE_INITIAL_EQUILIB MACRO_FILE_OPEN SET_START_VALUE
DELETE_SYMBOL MAP SHOW_VALUE
ENTER_SYMBOL POST STEP_WITH_OPTIONS
EVALUATE_FUNCTIONS READ_WORKSPACES TABULATE
POLY_3: s-a-v 1
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: w(si)
Min value /0/: 0
Max value /1/: .15
Increment /.00375/: .0025
POLY_3: s-a-v 2
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: t
Min value /0/: 500
Max value /1/: 1300
Increment /20/: 10
POLY_3: l-a-v
... the command in full is LIST_AXIS_VARIABLE
Axis No 1: W(SI) Min: 0 Max: 0.15 Inc: 2.5E-3
Axis No 2: T Min: 500 Max: 1300 Inc: 10
POLY_3: @?<Hit_return_to_continue>
POLY_3: save tcex05 y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Tie-lines not in the plane of calculation

Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24

Phase region boundary 1 at: 2.500E-03 7.253E+02

FCC_A1
** MG2SI
*** Buffer saved on file: tcex05.POLY3
Calculated.. 24 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 9.479E-05 5.000E+02

FCC_A1
** MG2SI
Calculated. 37 equilibria

Phase region boundary 3 at: 7.819E-03 8.567E+02

** LIQUID
FCC_A1
** MG2SI

Phase region boundary 4 at: 7.819E-03 8.567E+02

LIQUID
FCC_A1
** MG2SI
Calculated. 19 equilibria

:
:
:

Phase region boundary 30 at: 9.917E-02 9.699E+02

LIQUID
** MG2SI
Calculated. 21 equilibria
Terminating at known equilibrium

Phase region boundary 31 at: 9.917E-02 9.699E+02

LIQUID
** MG2SI
Calculated.. 22 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 32 at: 1.475E-01 1.038E+03

LIQUID
** MG2SI
Calculated. 41 equilibria
Terminating at known equilibrium

Phase region boundary 33 at: 1.475E-01 1.038E+03

LIQUID
** MG2SI
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
*** BUFFER SAVED ON FILE: tcex05.POLY3
CPU time for maping 9 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-lab
... the command in full is SET_LABEL_CURVE_OPTION
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /A/: b
POST:
POST:
POST: set-title example 5a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-s y n 700 1100
... the command in full is SET_SCALING_STATUS
POST: @@ Note that the three-phase region LIQ-FCC-Mg2Si is an area and not
POST: @@ a single line as in a binary system. This is called a pseudo-binary section
POST: add .05 750
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Testing POLY result by global minimization procedure
Calculated 7891 grid points in 0 s
Stable phases are: FCC_A1+MG2SI
Text size: /.3999999762/:
POST: add .02 1000
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Testing POLY result by global minimization procedure
Calculated 7891 grid points in 0 s
Stable phases are: LIQUID
Text size: /.3999999762/:
POST: add .1 900
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Testing POLY result by global minimization procedure
Calculated 7891 grid points in 0 s
Stable phases are: LIQUID+MG2SI
Text size: /.3999999762/:
POST: add .03 860
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Testing POLY result by global minimization procedure
Calculated 7891 grid points in 0 s
Stable phases are: LIQUID+FCC_A1+MG2SI
Text size: /.3999999762/:
POST:
POST: set-title example 5b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 11 seconds
THERMO-CALC (2008.05.27:16.06) :example 5a
DATABASE:PTERN
P=1E5, N=1, X(MG)-2*X(SI)=0;
1300 1:*MG2SI
2:*FCC_A1
3:*LIQUID
1200

1100

1000 1
2
3 2
900 1 2
3

800

700 1

TEMPERATURE_KELVIN
600

500
0 0.05 0.10 0.15
MASS_FRACTION SI
THERMO-CALC (2008.05.27:16.06) :example 5b
DATABASE:PTERN
P=1E5, N=1, X(MG)-2*X(SI)=0;
1100 1:*MG2SI FCC_A1
2:*MG2SI LIQUID FCC_A1
3:*MG2SI LIQUID
1050 4:*FCC_A1 LIQUID
5:*FCC_A1 LIQUID MG2SI
LIQUID 6:*LIQUID FCC_A1
1000 7:*LIQUID FCC_A1 MG2SI
3

950 6
44

900 LIQUID+MG2SI
2 5
7
LIQUID+FCC_A1+MG2SI
850

800
1

TEMPERATURE_KELVIN
750 FCC_A1+MG2SI

700
0 0.05 0.10 0.15
MASS_FRACTION SI
6

Calculation
of an isopleth in low alloyed
Fe-Mn-Si-Cr-Ni-C steel
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculation of a multicomponent phase diagram
SYS: @@
SYS: set-log ex06,,
SYS: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: @@ we use the define-material command in POLY and the TCFE steel database
POLY_3: @@ The material contains 1.5 %Cr + 0.4 %Mn + 3.5 %Ni + 0.3 %Si and 1 %C
POLY_3: @@ (by weight). These conditions are set by the command and in
POLY_3: @@ addition the temperature. Hidden commands set the pressure to 1 bar
POLY_3: @@ and that iron is "the rest".
POLY_3: @@ After calculating the first equilibrium we calculate a phase diagram
POLY_3: @@ with one axis variable as temperature and the other as the
POLY_3: @@ carbon content
POLY_3: def-mat
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
Database /TCFE6/: tcfe6
Major element or alloy: ?
Major element or alloy

The material must have a "major" element, usually the element which is
present in the largest amount. The fraction of this element will not be
set but be "the rest".

In some databases there are the "alloys" predefined. An alloy has a

default major element and have limits of the amounts of the alloying
elements. If the user stays within there limits the calculation should
give reasonable results.

Major element or alloy: fe

Composition input in mass (weight) percent? /Y/: y
1st alloying element: c
Mass (weight) percent /1/: 1
2nd alloying element: si .3
Next alloying element: mn .4
Next alloying element: ni 3.5
Next alloying element: cr 1.5
Next alloying element:
Temperature (C) /1000/: 1000
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED
... the command in full is DEFINE_ELEMENTS
NI DEFINED
... the command in full is DEFINE_ELEMENTS
CR DEFINED

This database has following phases for the defined system

LIQUID:L BCC_A2 FCC_A1
HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M5C2 M3C2 KSI_CARBIDE
FE4N_LP1 FECN_CHI SIGMA
CHI_A12 LAVES_PHASE_C14 M3SI
CR3SI FE2SI MSI
M5SI3 NBNI3 AL4C3
FE8SI2C SIC

Reject phase(s) /NONE/: NONE

Restore phase(s): /NONE/: NONE
........................................................

The following phases are retained in this system:

LIQUID:L BCC_A2 FCC_A1

HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M5C2 M3C2 KSI_CARBIDE
FE4N_LP1 FECN_CHI SIGMA
CHI_A12 LAVES_PHASE_C14 M3SI
CR3SI FE2SI MSI
M5SI3 NBNI3 AL4C3
FE8SI2C SIC

........................................................

OK? /Y/: Y
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’J-O. Andersson, Calphad, 11 (1987), 271-276; TRITA 0314; C-CR’
’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C
-FE’
’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’
’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’J. Grobner, H.L. Lukas and F. Aldinger, Calphad, 20 (1996), 247-254; Si-C
and Al-Si-C’
:
:
:
’P. Gustafson, TRITA-MAC 342 (1987); CR-FE-W’
’J-O. Andersson, Metall. Trans. A, 19A (1988), 1385-1394; TRITA 0322
(1986); CR-FE-MO’
’B.-J. Lee, estimated parameter 1999’
’N. Saunders, COST 507 Report (1998); Cr-Ti’
’L.F.S. Dumitrescu, M. Hillert and N. Saunders, J. Phase Equil., 19 (1998),
441-448; Fe-Ti’
’N. Saunders, COST 507 Report (1998); Mn-Ti’
’I. Ansara, unpublished work (1991); Cr-Si’
’A. Bolcavage and U.R. Kattner, J. Phase Equil., 2, (1996); Nb-Ni’
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 23992 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 2 s
POLY_3:
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6
Conditions:
T=1273.15, W(C)=1E-2, W(SI)=3E-3, W(MN)=4E-3, W(NI)=3.5E-2, W(CR)=1.5E-2,
P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 1273.15 K (1000.00 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.37536E+01
Total Gibbs energy -6.46529E+04, Enthalpy 3.76283E+04, Volume 7.13756E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 4.4754E-02 1.0000E-02 8.3878E-02 -2.6235E+04 SER
CR 1.5507E-02 1.5000E-02 1.2598E-04 -9.5052E+04 SER
FE 8.9803E-01 9.3300E-01 2.4771E-03 -6.3521E+04 SER
MN 3.9138E-03 4.0000E-03 3.0765E-06 -1.3435E+05 SER
NI 3.2056E-02 3.5000E-02 6.1631E-05 -1.0262E+05 SER
SI 5.7417E-03 3.0000E-03 6.4662E-09 -1.9961E+05 SER

FCC_A1#1 Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 5.3754E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 9.33000E-01 CR 1.50000E-02 MN 4.00000E-03
NI 3.50000E-02 C 1.00000E-02 SI 3.00000E-03
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Note that values now must be set in fractions and Kelvin!
POLY_3: @@ Sorry about that
POLY_3: s-a-v 1 w(c)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: .01
Increment /2.5E-04/: 1E-4
POLY_3: s-a-v 2 t
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 700
Max value /1/: 1300
Increment /15/:
POLY_3: save tcex06 y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Tie-lines not in the plane of calculation

Phase region boundary 1 at: 1.953E-03 7.100E+02

BCC_A2
FCC_A1#1
** M3C2
M7C3
*** Buffer saved on file: tcex06.POLY3
Calculated.. 3 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 1.810E-03 7.000E+02

BCC_A2
FCC_A1#1
** M3C2
M7C3
Calculated. 10 equilibria

Phase region boundary 3 at: 2.222E-03 7.146E+02

BCC_A2
FCC_A1#1
** GRAPHITE
** M3C2
M7C3

Phase region boundary 4 at: 2.222E-03 7.146E+02

BCC_A2
FCC_A1#1
GRAPHITE
** M3C2
M7C3
Calculated.. 80 equilibria
Terminating at axis limit.

:
:
:

Phase region boundary 56 at: 6.633E-03 1.105E+03

** CEMENTITE
FCC_A1#1
Calculated. 7 equilibria
Terminating at known equilibrium

Phase region boundary 57 at: 6.633E-03 1.105E+03

** CEMENTITE
FCC_A1#1
Calculated.. 36 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 58 at: 9.900E-03 1.198E+03

** CEMENTITE
FCC_A1#1
Calculated. 39 equilibria
Terminating at known equilibrium

Phase region boundary 59 at: 9.900E-03 1.198E+03

** CEMENTITE
FCC_A1#1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
*** BUFFER SAVED ON FILE: tcex06.POLY3
CPU time for maping 128 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST:
POST:
POST: set-title example 6a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Use more practical quantities in the plot and
POST: @@ label the curves
POST: s-d-a x w-p c
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t-c
... the command in full is SET_DIAGRAM_AXIS
POST: s-s x n 0 1
... the command in full is SET_SCALING_STATUS
POST:
POST: s-s y n 600 900
... the command in full is SET_SCALING_STATUS
POST:
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 6b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Determine the phase region at the iron rich side
POST: add .2 850
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 23992 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 2 s
Stable phases are: FCC_A1
Text size: /.3999999762/:
POST: @@ Knowing that only FCC (or austenite) is stable in that region and
POST: @@ which phase is stable along each line, one can determine the phases
POST: @@ in each region. For example at 0.3 % C and 630 degree C one should
POST: @@ have FCC+BCC+M7C3+CEMENTITE.
POST: @@ Check by adding a label
POST: add .3 630
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 23992 grid points in 0 s
Found the set of lowest grid points in 1 s
Calculated POLY solution 0 s, total time 1 s
Stable phases are: BCC_A2+CEMENTIT+FCC_A1+M7C3
Text size: /.3999999762/:
POST: s-lab n
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 6c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 139 seconds
THERMO-CALC (2008.05.27:16.10) :example 6a
DATABASE:TCFE6
W(SI)=3E-3, W(MN)=4E-3, W(NI)=3.5E-2, W(CR)=1.5E-2, P=1E5, N=1;
1300

1200

1100

1000

900

TEMPERATURE_KELVIN
800

700
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS_FRACTION C
THERMO-CALC (2008.05.27:16.10) :example 6b
DATABASE:TCFE6
W(SI)=3E-3, W(MN)=4E-3, W(NI)=3.5E-2, W(CR)=1.5E-2, P=1E5, N=1;
900 2:*GRAPHITE 5
3:*M7C3
4:*BCC_A2
5:*CEMENTITE
850

800 5
3
4
3
4
750 5
4
4 4
700 3

3 5 2

TEMPERATURE_CELSIUS
650
2 2 5 3

600
0 0.2 0.4 0.6 0.8 1.0
MASS_PERCENT C
THERMO-CALC (2008.05.27:16.10) :example 6c
DATABASE:TCFE6
W(SI)=3E-3, W(MN)=4E-3, W(NI)=3.5E-2, W(CR)=1.5E-2, P=1E5, N=1;
900

850 FCC_A1

800

750

700

TEMPERATURE_CELSIUS
650
BCC_A2+CEMENTIT+FCC_A1+M7C3

600
0 0.2 0.4 0.6 0.8 1.0
MASS_PERCENT C
7

Calculation
of single equilibria in low alloyed
Fe-Mn-Si-Cr-Ni-C steel
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Single equilibrium calculations in a steel
SYS: @@
SYS: @@ There are two common ways to perform a single equilibrium calculation.
SYS: @@ 1) start from scratch: firstly get data from database, then in
SYS: @@ POLY use SET_CONDITION and COMPUTE_EQUILIBRIUM.
SYS: @@ 2) Go directly to POLY, and use DEFINE_MATERIAL.
SYS: @@
SYS: @@ One often wants to know the temperature or composition where one phase
SYS: @@ forms or disappears, COMPUTE_TRANSITION is a useful command. It is the
SYS: @@ same as the CHANGE_STATUS/SET_CONDITION/COMPUTE_EQUILIBRIUM combination.
SYS: @@
SYS: set-log ex07,,
SYS: @@ The alloy composition is 1 wt% Cr, 0.3 wt% Si, 0.3wt% Mn,
SYS: @@ 2.8 wt% Ni and 0.55 wt% C
SYS: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: def-mat
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

This database has following phases for the defined system

LIQUID:L BCC_A2 FCC_A1

HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M5C2 M3C2 KSI_CARBIDE
FE4N_LP1 FECN_CHI SIGMA
CHI_A12 LAVES_PHASE_C14 M3SI
CR3SI FE2SI MSI
M5SI3 NBNI3 AL4C3
FE8SI2C SIC

Reject phase(s) /NONE/:

Restore phase(s): /NONE/:
........................................................

The following phases are retained in this system:

LIQUID:L BCC_A2 FCC_A1

HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M5C2 M3C2 KSI_CARBIDE
FE4N_LP1 FECN_CHI SIGMA
CHI_A12 LAVES_PHASE_C14 M3SI
CR3SI FE2SI MSI
M5SI3 NBNI3 AL4C3
FE8SI2C SIC

........................................................

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’J-O. Andersson, Calphad, 11 (1987), 271-276; TRITA 0314; C-CR’
’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C
-FE’
’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’
’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’J. Grobner, H.L. Lukas and F. Aldinger, Calphad, 20 (1996), 247-254; Si-C
and Al-Si-C’
:
:
:
’P. Gustafson, TRITA-MAC 342 (1987); CR-FE-W’
’J-O. Andersson, Metall. Trans. A, 19A (1988), 1385-1394; TRITA 0322
(1986); CR-FE-MO’
’B.-J. Lee, estimated parameter 1999’
’N. Saunders, COST 507 Report (1998); Cr-Ti’
’L.F.S. Dumitrescu, M. Hillert and N. Saunders, J. Phase Equil., 19 (1998),
441-448; Fe-Ti’
’N. Saunders, COST 507 Report (1998); Mn-Ti’
’I. Ansara, unpublished work (1991); Cr-Si’
’A. Bolcavage and U.R. Kattner, J. Phase Equil., 2, (1996); Nb-Ni’
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 23992 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3:
POLY_3: @@ The first equilibrium is calculated automatically
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=873.15, W(C)=5.5E-3, W(CR)=1E-2, W(MN)=3E-3, W(NI)=2.8E-2, W(SI)=3E-3,
P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 873.15 K ( 600.00 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.46196E+01
Total Gibbs energy -3.56732E+04, Enthalpy 1.79282E+04, Volume 7.20787E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 2.5011E-02 5.5000E-03 2.6153E-01 -9.7369E+03 SER
CR 1.0505E-02 1.0000E-02 2.4479E-04 -6.0366E+04 SER
FE 9.2961E-01 9.5050E-01 8.6789E-03 -3.4461E+04 SER
MN 2.9826E-03 3.0000E-03 2.8925E-05 -7.5871E+04 SER
NI 2.6058E-02 2.8000E-02 3.4662E-04 -5.7841E+04 SER
SI 5.8342E-03 3.0000E-03 2.9885E-11 -1.7593E+05 SER

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 9.5814E-01, Mass 5.3405E+01, Volume fraction 9.6729E-01 Mass fractions:
FE 9.63504E-01 SI 3.06820E-03 MN 2.28601E-03
NI 2.85952E-02 CR 2.52703E-03 C 1.97123E-05

M7C3 Status ENTERED Driving force 0.0000E+00

Moles 2.4194E-02, Mass 1.0019E+00, Volume fraction 1.9532E-02 Mass fractions:
FE 4.58650E-01 C 8.70086E-02 NI 2.20485E-03
CR 4.10444E-01 MN 4.16928E-02 SI 0.00000E+00

GRAPHITE Status ENTERED Driving force 0.0000E+00

Moles 1.7665E-02, Mass 2.1218E-01, Volume fraction 1.3181E-02 Mass fractions:
C 1.00000E+00 NI 0.00000E+00 FE 0.00000E+00
SI 0.00000E+00 MN 0.00000E+00 CR 0.00000E+00
POLY_3: ?
... the command in full is HELP
ADD_INITIAL_EQUILIBRIUM EXIT REINITIATE_MODULE
ADVANCED_OPTIONS GOTO_MODULE SAVE_WORKSPACES
AMEND_STORED_EQUILIBRIA HELP SELECT_EQUILIBRIUM
BACK INFORMATION SET_ALL_START_VALUES
CHANGE_STATUS LIST_AXIS_VARIABLE SET_AXIS_VARIABLE
COMPUTE_EQUILIBRIUM LIST_CONDITIONS SET_CONDITION
COMPUTE_TRANSITION LIST_EQUILIBRIUM SET_INPUT_AMOUNTS
CREATE_NEW_EQUILIBRIUM LIST_INITIAL_EQUILIBRIA SET_INTERACTIVE
DEFINE_COMPONENTS LIST_STATUS SET_NUMERICAL_LIMITS
DEFINE_DIAGRAM LIST_SYMBOLS SET_REFERENCE_STATE
DEFINE_MATERIAL LOAD_INITIAL_EQUILIBRIUM SET_START_CONSTITUTION
DELETE_INITIAL_EQUILIB MACRO_FILE_OPEN SET_START_VALUE
DELETE_SYMBOL MAP SHOW_VALUE
ENTER_SYMBOL POST STEP_WITH_OPTIONS
EVALUATE_FUNCTIONS READ_WORKSPACES TABULATE
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Increase Cr until all Graphite disappears. Calculate this
POLY_3: @@ directly using the COMPUTE-TRANSITION command. You
POLY_3: @@ must release the Cr content of course
POLY_3: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: grap
You must release one of these conditions
T=873.15, W(C)=5.5E-3, W(CR)=1E-2, W(MN)=3E-3, W(NI)=2.8E-2, W(SI)=3E-3,
P=1E5, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: w(cr)
Testing POLY result by global minimization procedure
Using already calculated grid
To form GRAP the condition is set to W(CR)=.0293768365616
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=873.15, W(C)=5.5E-3, W(CR)=2.93768E-2, W(MN)=3E-3, W(NI)=2.8E-2,
W(SI)=3E-3, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 873.15 K ( 600.00 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.45430E+01
Total Gibbs energy -3.61950E+04, Enthalpy 1.77828E+04, Volume 7.15532E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 2.4976E-02 5.5000E-03 2.6153E-01 -9.7369E+03 SER
CR 3.0816E-02 2.9377E-02 2.5353E-04 -6.0112E+04 SER
FE 9.0938E-01 9.3112E-01 8.6730E-03 -3.4466E+04 SER
MN 2.9784E-03 3.0000E-03 1.8254E-05 -7.9213E+04 SER
NI 2.6022E-02 2.8000E-02 3.6127E-04 -5.7540E+04 SER
SI 5.8260E-03 3.0000E-03 3.1190E-11 -1.7562E+05 SER

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 9.1702E-01, Mass 5.1110E+01, Volume fraction 9.3250E-01 Mass fractions:
FE 9.62968E-01 SI 3.20151E-03 MN 1.45355E-03
NI 2.97317E-02 CR 2.62575E-03 C 1.94050E-05

M7C3 Status ENTERED Driving force 0.0000E+00

Moles 8.2978E-02, Mass 3.4330E+00, Volume fraction 6.7498E-02 Mass fractions:
FE 4.57021E-01 C 8.70942E-02 NI 2.21880E-03
CR 4.27642E-01 MN 2.60233E-02 SI 0.00000E+00

GRAPHITE Status ENTERED Driving force 0.0000E+00

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
C 1.00000E+00 NI 0.00000E+00 FE 0.00000E+00
SI 0.00000E+00 MN 0.00000E+00 CR 0.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Graphite disappears when we have this chromium content 3.15 w/o
POLY_3: @@ The amount of Cr can be obtain directly with a show command
POLY_3: show w(cr)
... the command in full is SHOW_VALUE
W(CR)=2.9376837E-2
POLY_3: @@ This is automatically set as new condition by the C-T command
POLY_3: @@ and the amount of graphite is zero.
POLY_3: l-st ph
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1#1 ENTERED 3.19064452E+00 0.00000000E+00
M7C3 ENTERED 0.00000000E+00 8.29780469E-02
GRAPHITE ENTERED 0.00000000E+00 0.00000000E+00
BCC_A2 ENTERED 0.00000000E+00 9.17021937E-01
CEMENTITE ENTERED -1.68484607E-02 0.00000000E+00
FCC_A1#2 ENTERED -1.78577528E-02 0.00000000E+00
M23C6 ENTERED -9.18779718E-02 0.00000000E+00
M3C2 ENTERED -2.52230463E-01 0.00000000E+00
HCP_A3#1 ENTERED -2.61784169E-01 0.00000000E+00
HCP_A3#2 ENTERED -2.61784169E-01 0.00000000E+00
FECN_CHI ENTERED -3.86725147E-01 0.00000000E+00
M5C2 ENTERED -5.59729274E-01 0.00000000E+00
LIQUID ENTERED -6.90105818E-01 0.00000000E+00
SIGMA ENTERED -7.16680812E-01 0.00000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -0.74
CHI_A12 DIAMOND_FCC_A4 FE4N_LP1 LAVES_PHASE_C14 KSI_CARBIDE FE8SI2C M3SI
FE2SI NBNI3 CR3SI M5SI3 MSI SIC AL4C3
POLY_3: @@ Now determine the maximum temperature with no Austenite (FCC_A1),
POLY_3: @@ i.e. A1 temperature.
POLY_3: @@ We use again the new command COMPUTE-TRANSITION
POLY_3: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: fcc
You must release one of these conditions
T=873.15, W(C)=5.5E-3, W(CR)=2.93768E-2, W(MN)=3E-3, W(NI)=2.8E-2,
W(SI)=3E-3, P=1E5, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: t
Testing POLY result by global minimization procedure
Calculated 23992 grid points in 0 s
To form FCC the condition is set to T=915.22062277
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=915.221, W(C)=5.5E-3, W(CR)=2.93768E-2, W(MN)=3E-3, W(NI)=2.8E-2,
W(SI)=3E-3, P=1E5, N=1
DEGREES OF FREEDOM 0
POLY_3: @@ This command does the same as the change-status/set-cond/compute-equil,
POLY_3: @@ Notice that the temperature is set back as condition with the new value.
POLY_3: @@ If we want temperatures in Celsius we can enter a function.
POLY_3: ent fun tc=t-273;
... the command in full is ENTER_SYMBOL
POLY_3: sh tc
... the command in full is SHOW_VALUE
TC=642.22062
POLY_3: @?<Hit_return_to_continue>
POLY_3:
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=915.221, W(C)=5.5E-3, W(CR)=2.93768E-2, W(MN)=3E-3, W(NI)=2.8E-2,
W(SI)=3E-3, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 915.22 K ( 642.07 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.45430E+01
Total Gibbs energy -3.88407E+04, Enthalpy 1.96981E+04, Volume 7.16989E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 2.4976E-02 5.5000E-03 2.1560E-01 -1.1676E+04 SER
CR 3.0816E-02 2.9377E-02 2.6256E-04 -6.2742E+04 SER
FE 9.0938E-01 9.3112E-01 7.6560E-03 -3.7076E+04 SER
MN 2.9784E-03 3.0000E-03 1.5918E-05 -8.4071E+04 SER
NI 2.6022E-02 2.8000E-02 2.9594E-04 -6.1831E+04 SER
SI 5.8260E-03 3.0000E-03 6.4895E-11 -1.7851E+05 SER

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 9.1724E-01, Mass 5.1116E+01, Volume fraction 9.3276E-01 Mass fractions:
FE 9.61872E-01 CR 3.48152E-03 MN 1.68770E-03
NI 2.97230E-02 SI 3.20115E-03 C 3.45703E-05

M7C3 Status ENTERED Driving force 0.0000E+00

Moles 8.2763E-02, Mass 3.4273E+00, Volume fraction 6.7240E-02 Mass fractions:
FE 4.72522E-01 C 8.70137E-02 NI 2.30172E-03
CR 4.15590E-01 MN 2.25722E-02 SI 0.00000E+00

FCC_A1#1 Status ENTERED Driving force 0.0000E+00

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
FE 8.68031E-01 MN 1.44441E-02 SI 4.18888E-03
NI 1.05328E-01 CR 5.51928E-03 C 2.48820E-03
POLY_3: l-st
... the command in full is LIST_STATUS
Option /CPS/: cps
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED SER
CR ENTERED SER
FE ENTERED SER
MN ENTERED SER
NI ENTERED SER
SI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
M7C3 ENTERED 0.00000000E+00 8.27628828E-02
FCC_A1#2 ENTERED 0.00000000E+00 0.00000000E+00
FCC_A1#1 ENTERED 0.00000000E+00 0.00000000E+00
BCC_A2 ENTERED 0.00000000E+00 9.17237125E-01
CEMENTITE ENTERED -6.42271641E-03 0.00000000E+00
M23C6 ENTERED -7.33499055E-02 0.00000000E+00
GRAPHITE ENTERED -1.32754768E-01 0.00000000E+00
HCP_A3#2 ENTERED -2.51381355E-01 0.00000000E+00
HCP_A3#1 ENTERED -2.51381355E-01 0.00000000E+00
M3C2 ENTERED -3.04188617E-01 0.00000000E+00
FECN_CHI ENTERED -3.82641419E-01 0.00000000E+00
M5C2 ENTERED -5.42047478E-01 0.00000000E+00
LIQUID ENTERED -5.95586841E-01 0.00000000E+00
SIGMA ENTERED -6.55881939E-01 0.00000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -0.68
CHI_A12 FE4N_LP1 LAVES_PHASE_C14 DIAMOND_FCC_A4 KSI_CARBIDE FE8SI2C M3SI
FE2SI NBNI3 M5SI3 CR3SI MSI SIC AL4C3
*** STATUS FOR ALL SPECIES
C ENTERED FE ENTERED NI ENTERED VA ENTERED
CR ENTERED MN ENTERED SI ENTERED
POLY_3: @@ Now determine maximum temperature where no Ferrite (BCC_A2) exists
POLY_3: @@ Use
POLY_3: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: bcc
You want to find when the current major phase is formed, please give
New major phase: fcc
You must release one of these conditions
T=915.221, W(C)=5.5E-3, W(CR)=2.93768E-2, W(MN)=3E-3, W(NI)=2.8E-2,
W(SI)=3E-3, P=1E5, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: t
Testing POLY result by global minimization procedure
Calculated 23992 grid points in 0 s
To form BCC the condition is set to T=1012.45181313
POLY_3:
POLY_3: show tc
... the command in full is SHOW_VALUE
TC=739.45181
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Check how this varies with the carbon content
POLY_3: ch-st phase fcc
... the command in full is CHANGE_STATUS
Status: /ENTERED/: ent
Start value, number of moles /0/: 1
POLY_3: ch-st phase bcc
... the command in full is CHANGE_STATUS
Status: /ENTERED/: fix
Number of moles /0/: 0
POLY_3:
POLY_3: s-c t=none
... the command in full is SET_CONDITION
POLY_3:
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 23992 grid points in 0 s
7 ITS, CPU TIME USED 1 SECONDS
POLY_3: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
W(C)=5.5E-3, W(CR)=2.93768E-2, W(MN)=3E-3, W(NI)=2.8E-2, W(SI)=3E-3, P=1E5,
N=1
FIXED PHASES
BCC_A2=0
DEGREES OF FREEDOM 0

Temperature 1012.45 K ( 739.30 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.45430E+01
Total Gibbs energy -4.54060E+04, Enthalpy 2.77487E+04, Volume 7.08402E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 2.4976E-02 5.5000E-03 7.8817E-02 -2.1387E+04 SER
CR 3.0816E-02 2.9377E-02 4.6417E-04 -6.4611E+04 SER
FE 9.0938E-01 9.3112E-01 5.7861E-03 -4.3372E+04 SER
MN 2.9784E-03 3.0000E-03 4.5168E-06 -1.0361E+05 SER
NI 2.6022E-02 2.8000E-02 8.0605E-05 -7.9348E+04 SER
SI 5.8260E-03 3.0000E-03 3.6734E-10 -1.8288E+05 SER

FCC_A1#1 Status ENTERED Driving force 0.0000E+00

Moles 9.6176E-01, Mass 5.2968E+01, Volume fraction 9.6838E-01 Mass fractions:
FE 9.46531E-01 CR 1.55549E-02 C 3.06184E-03
NI 2.88106E-02 SI 3.08922E-03 MN 2.95285E-03

M7C3 Status ENTERED Driving force 0.0000E+00

Moles 3.8245E-02, Mass 1.5752E+00, Volume fraction 3.1623E-02 Mass fractions:
CR 4.94158E-01 C 8.74860E-02 NI 7.42624E-04
FE 4.13028E-01 MN 4.58537E-03 SI 0.00000E+00

BCC_A2 Status FIXED Driving force 0.0000E+00

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
FE 9.71740E-01 CR 1.04725E-02 MN 8.83251E-04
NI 1.30178E-02 SI 3.81249E-03 C 7.40352E-05
POLY_3: show tc
... the command in full is SHOW_VALUE
TC=739.45181
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3:
POLY_3: s-a-v 1 w(c) 0 .08 0.001,,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: save tcex07 y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 0.550000E-02
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 0.550000E-02 for:

BCC_A2
FCC_A1#1
M7C3
Global check of adding phase at 8.31547E-03
Calculated 5 equilibria

Phase Region from 0.831547E-02 for:

BCC_A2
CEMENTITE
FCC_A1#1
M7C3
Global check of removing phase at 1.15396E-02
Calculated 7 equilibria

Phase Region from 0.115396E-01 for:

BCC_A2
CEMENTITE
FCC_A1#1
Global test at 1.95000E-02 .... OK
Global check of adding phase at 2.30282E-02
Calculated 14 equilibria

Phase Region from 0.230282E-01 for:

BCC_A2
CEMENTITE
FCC_A1#1
GRAPHITE
Global test at 3.05000E-02 .... OK
Global test at 4.05000E-02 .... OK
Global test at 5.05000E-02 .... OK
Global test at 6.05000E-02 .... OK
Global test at 7.05000E-02 .... OK
Global test at 8.00000E-02 .... OK
Terminating at 0.800000E-01
Calculated 61 equilibria

Phase Region from 0.550000E-02 for:

BCC_A2
FCC_A1#1
M7C3
Global check of removing phase at 1.56897E-03
Calculated 6 equilibria

Phase Region from 0.156897E-02 for:

BCC_A2
FCC_A1#1
Terminating at 0.215894E-12
Calculated 5 equilibria
*** Buffer saved on file: tcex07.POLY3
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01
POST: s-d-a x w-p c
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y tc
... the command in full is SET_DIAGRAM_AXIS
POST:
POST: set-title example 7a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-s y n 700 800
... the command in full is SET_SCALING_STATUS
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 7b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 22 seconds
THERMO-CALC (2008.05.27:16.11) :example 7a
DATABASE:TCFE6
W(CR)=2.93768E-2, W(MN)=3E-3, W(NI)=2.8E-2, W(SI)=3E-3, P=1E5, N=1 FIXED PHASES
790

780

770

760

750

740

FUNCTION TC
730

720

710

700
0 1 2 3 4 5 6 7 8
MASS_PERCENT C
THERMO-CALC (2008.05.27:16.11) :example 7b
DATABASE:TCFE6
W(CR)=2.93768E-2, W(MN)=3E-3, W(NI)=2.8E-2, W(SI)=3E-3, P=1E5, N=1 FIXED PHASES
800 1: F+ BCC_A2 FCC_A1#1 M7C3
2: F+ BCC_A2 CEMENTITE FCC_A1#1 M7C3
790 3: F+ BCC_A2 CEMENTITE FCC_A1#1
4: F+ BCC_A2 CEMENTITE FCC_A1#1 GRAPHIT
5: F+ BCC_A2 FCC_A1#1
780
770
760 5
750 1

740

FUNCTION TC
730 1
2
720
710 3
4
700
0 1 2 3 4 5 6 7 8
MASS_PERCENT C
8

Calculation of property diagrams

for a high speed steel
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculation of a property diagram for a high speed steel
SYS: @@ i.e. phase fraction plots, activity vs temperature etc
SYS: @@
SYS: set-log ex08,,
SYS: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: def-dia
... the command in full is DEFINE_DIAGRAM
For binary or ternary diagrams you may prefer the special modules

You must specify a value for all compositions and the temperature even
if you want to use it as axis.
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
Database /TCFE6/: tcfe6
Major element or alloy: fe
Composition input in mass (weight) percent? /Y/:
1st alloying element: c .9 cr 4 mn .3 si .3 w 8 mo 5 v 2
Next alloying element:
Temperature (C) /1000/: 1000
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
CR DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
W DEFINED
... the command in full is DEFINE_ELEMENTS
MO DEFINED
... the command in full is DEFINE_ELEMENTS
V DEFINED

This database has following phases for the defined system

LIQUID:L BCC_A2 FCC_A1

HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M6C M5C2 M3C2
MC_ETA MC_SHP KSI_CARBIDE
Z_PHASE FE4N_LP1 FECN_CHI
SIGMA MU_PHASE P_PHASE
R_PHASE CHI_A12 LAVES_PHASE_C14
M3SI CR3SI FE2SI
MSI M5SI3 AL4C3
FE8SI2C SIC

Reject phase(s) /NONE/: NONE

Restore phase(s): /NONE/: NONE
........................................................
The following phases are retained in this system:

LIQUID:L BCC_A2 FCC_A1

........................................................

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’J-O. Andersson, Calphad, 11 (1987), 271-276; TRITA 0314; C-CR’
’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C
-FE’
’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’
’J-O. Andersson, Calphad, 12 (1988), 1-8; TRITA 0317 (1986); C-MO’
’J. Grobner, H.L. Lukas and F. Aldinger, Calphad, 20 (1996), 247-254; Si-C
and Al-Si-C’
:
:
:
’P. Gustafson, TRITA-MAC 354 (1987); C-Cr-Fe-Mo-W’
’K. Frisk, TRITA-MAC 429 (1990); CR-MO-NI’
’K. Frisk, TRITA-MAC 428 (1990); FE-MO-NI’
’N. Saunders, COST 507 Report (1998); Cr-Ti’
’L.F.S. Dumitrescu, M. Hillert and N. Saunders, J. Phase Equil., 19 (1998),
441-448; Fe-Ti’
’N. Saunders, COST 507 Report (1998); Mn-Ti’
’COST2 database 1997’
’I. Ansara, unpublished work (1991); Cr-Si’
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 28000 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
You must now set an independent axis for your diagram
as one of the following conditions:
Condition 1 is temperature (Celsius)
Condition 2 is mass percent of C
Condition 3 is mass percent of CR
Condition 4 is mass percent of MN
Condition 5 is mass percent of SI
Condition 6 is mass percent of W
Condition 7 is mass percent of MO
Condition 8 is mass percent of V
Give the number of the condition to vary /1/: 1
Minimum value (C) /800/: 600
Maximum value (C) /1800/: 1600
The second axis can be another of the conditions above and you will then
calculate a phase diagram.
Or you may want to plot how some other quantities depend on the selected
condition and you will then calculate a "property" diagram.

In addition to the conditions above you may use these selected

dependent quantities on the vertical axis:
Dependent 9 is mass fraction of all phases
Dependent 10 is composition of a phase
Dependent 11 is the fraction of a component in all phases
(In the post processor you may select many other quantities)
Give the number of the quantity on second axis /9/: 9 tcex08 y
No initial equilibrium, using default
Step will start from axis value 1273.15
Global calculation of initial equilibrium ....OK

Phase Region from 1273.15 for:

FCC_A1#1
FCC_A1#2
M6C
Global test at 1.35315E+03 .... OK
Global test at 1.45315E+03 .... OK
Global check of adding phase at 1.52412E+03
Calculated 28 equilibria

Phase Region from 1524.12 for:

LIQUID
FCC_A1#1
FCC_A1#2
M6C
Global check of removing phase at 1.52463E+03
Calculated 3 equilibria

Phase Region from 1524.63 for:

LIQUID
FCC_A1#1
M6C
Global check of adding phase at 1.57067E+03
Calculated 7 equilibria

Phase Region from 1570.67 for:

LIQUID
BCC_A2
FCC_A1#1
M6C
Global check of removing phase at 1.57727E+03
Calculated 4 equilibria

:
:
:

Phase Region from 1273.15 for:

FCC_A1#1
FCC_A1#2
M6C
Global test at 1.19315E+03 .... OK
Global check of adding phase at 1.13904E+03
Calculated 16 equilibria

Phase Region from 1139.04 for:

FCC_A1#1
FCC_A1#2
M23C6
M6C
Global check of adding phase at 1.11371E+03
Calculated 5 equilibria

Phase Region from 1113.71 for:

BCC_A2
FCC_A1#1
FCC_A1#2
M23C6
M6C
Global check of removing phase at 1.09623E+03
Calculated 5 equilibria

Phase Region from 1096.23 for:

BCC_A2
FCC_A1#2
M23C6
M6C
Global test at 1.02315E+03 .... OK
Global test at 9.23150E+02 .... OK
Terminating at 873.150
Calculated 26 equilibria
*** Buffer saved on file: tcex08.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is PLOT_DIAGRAM

PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-title example 8a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-d-a y acr(c)
... the command in full is SET_DIAGRAM_AXIS
POST: set_lab
... the command in full is SET_LABEL_CURVE_OPTION
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /N/: n
POST: set-title example 8b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Plot how the composition of the austenite (called fcc) varies
POST: @@ Note this is plotted also where the austenite is not stable!
POST: s-d-a y w(fcc,*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: set_lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 8c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Plot the fraction of Cr in all phases
POST: s-d-a y w(*,cr)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: set-title example 8d
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 43 seconds
THERMO-CALC (2008.05.27:16.12) :example 8a
DATABASE:TCFE6
W(C)=9E-3, W(CR)=4E-2, W(MN)=3E-3, W(SI)=3E-3, W(W)=8E-2, W(MO)=5E-2,
W(V)=2E-2, P=1E5, N=1.;
4
1.0 1:T-273.15,BPW(FCC_A1#1)
2:T-273.15,BPW(FCC_A1#2)
0.9 1 3:T-273.15,BPW(M6C)
1 4 4:T-273.15,BPW(LIQUID)
1 1 1 5:T-273.15,BPW(BCC_A2)
0.8 5 6:T-273.15,BPW(M23C6)

0.7
0.6 1
5
0.5
4

BPW(*)
0.4 5

0.3 4
1

0.2 3 33 3
3 1
3
0.1 5
6 3
2 22 2 2 4
66 2
4 5
0
600 800 1000 1200 1400 1600
TEMPERATURE_CELSIUS
THERMO-CALC (2008.05.27:16.13) :example 8b
DATABASE:TCFE6
W(C)=9E-3, W(CR)=4E-2, W(MN)=3E-3, W(SI)=3E-3, W(W)=8E-2, W(MO)=5E-2,
W(V)=2E-2, P=1E5, N=1.;
18

ACR(C)
6

2
-3
10
0
600 800 1000 1200 1400 1600
TEMPERATURE_CELSIUS
THERMO-CALC (2008.05.27:16.13) :example 8c
DATABASE:TCFE6
W(C)=9E-3, W(CR)=4E-2, W(MN)=3E-3, W(SI)=3E-3, W(W)=8E-2, W(MO)=5E-2,
W(V)=2E-2, P=1E5, N=1.;
1.0 1:T-273.15,W(FCC_A1#1,C)
3 33 3 2:T-273.15,W(FCC_A1#1,CR)
0.9 3 3 3:T-273.15,W(FCC_A1#1,FE)
3 33 3
4:T-273.15,W(FCC_A1#1,MN)
5:T-273.15,W(FCC_A1#1,MO)
0.8 6:T-273.15,W(FCC_A1#1,SI)
7:T-273.15,W(FCC_A1#1,V)
0.7 8:T-273.15,W(FCC_A1#1,W)

0.6
0.5

W(FCC,*)
0.4
0.3
0.2
0.1
2 22 2 2 8 2
8
5 28
5
22858 2 5 258
87654 1 54
6
18 46
18
75 7654 1 8 1 4567 7
578
4
6
16167
17
46417
6 14 1 467
0
600 800 1000 1200 1400 1600
TEMPERATURE_CELSIUS
THERMO-CALC (2008.05.27:16.13) :example 8d
DATABASE:TCFE6
W(C)=9E-3, W(CR)=4E-2, W(MN)=3E-3, W(SI)=3E-3, W(W)=8E-2, W(MO)=5E-2,
W(V)=2E-2, P=1E5, N=1.;
0.50 1:T-273.15,W(FCC_A1#1,CR)
2:T-273.15,W(FCC_A1#2,CR)
0.45 3:T-273.15,W(M6C,CR)
6 4:T-273.15,W(LIQUID,CR)
5:T-273.15,W(BCC_A2,CR)
0.40 6:T-273.15,W(M23C6,CR)

0.35 66

0.30
0.25

W(*,CR)
0.20
0.15
0.10
2 2
4
0.05 1 21 1 4 4
122
53 3 3 3
1 15
3 3 1
145 45
53
2
0
600 800 1000 1200 1400 1600
TEMPERATURE_CELSIUS
9

Calculation of Dew Point

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw psub
Current database: TCS Public Pure Substances TDB v1

VA DEFINED
TDB_PSUB: def-sp h2 h2o1
H2 H2O1 DEFINED
TDB_PSUB: get
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’TCS public data set for gaseous species, stoichiometric solids and
liquids in the Cu-Fe-H-N-O-S system.’
-OK-
TDB_PSUB: go p-3
POLY version 3.32, Dec 2007
POLY_3: s-c n=1 p=1e5 t=233
POLY_3: ch-st ph h2o_l=f 0
POLY_3: c-e
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 138 grid points in 0 s
22 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,,
Output from POLY-3, equilibrium = 1, label A0 , database: PSUB

Conditions:
N=1, P=1E5, T=233
FIXED PHASES
H2O_L=0
DEGREES OF FREEDOM 0

Temperature 233.00 K ( -40.15 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.00931E+00
Total Gibbs energy -1.53589E+04, Enthalpy -9.53654E+02, Volume 9.68549E-03

Component Moles W-Fraction Activity Potential Ref.stat

H 9.9991E-01 9.9851E-01 3.6499E-04 -1.5335E+04 SER
O 9.3928E-05 1.4889E-03 1.0377E-61 -2.7203E+05 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 1.0093E+00, Volume fraction 1.0000E+00 Mass fractions:
H 9.98511E-01 O 1.48890E-03
Constitution:
H2 9.99812E-01 H2O1 1.87874E-04

H2O_L Status FIXED Driving force 0.0000E+00

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
O 8.88103E-01 H 1.11897E-01
POLY_3: ent fun ph2_h2o=acr(h2,gas)/acr(h2o,gas);
POLY_3: s-a-v 1 t 173.15 373.15 ,
POLY_3: save dew y
POLY_3: step,,
No initial equilibrium, using default
Step will start from axis value 233.000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 233.000 for:

GAS
H2O_L
Global test at 2.73000E+02 .... OK
Global test at 3.23000E+02 .... OK
Global test at 3.73000E+02 .... OK
Terminating at 373.150
Calculated 32 equilibria

Phase Region from 233.000 for:

GAS
H2O_L
Global test at 1.93000E+02 .... OK
Terminating at 173.150
Calculated 15 equilibria
*** Buffer saved on file: dew.POLY3
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x ph2_h2o

POST: s-a-ty x log
POST: s-d-a y t-c
POST: pl
POST:
POST:
POST: set-inter
POST:POST: CPU time 1 seconds
THERMO-CALC (2008.05.27:16.13) :
DATABASE:PSUB
N=1, P=1E5, FIXED PHASES: H2O_L=0;
100
80
60
40
20
0
-20
-40
-60

TEMPERATURE_CELSIUS
-80
-100
10-4 10-2 100 102 104 106 108
FUNCTION PH2_H2O
10

Preventing clogging of Cr2O3

in a continuous casting process
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Example showing how to avoid clogging
SYS: @@ in a continuous casting process
SYS: @@
SYS: @@ The background to this example is that a manufacturer wanted
SYS: @@ to increase the Cr content of a material from 18 to 25 weight
SYS: @@ percent. He then had trouble in the continous casting of this
SYS: @@ material because solid Cr2O3 was formed. By calculating the
SYS: @@ equilibria in the steel/slag system a simple correction could
SYS: @@ be found: modify the Mn or Si content, thus decrease the oxygen
SYS: @@ potential.
SYS: @@ In Thermo-calc, one can FIX a phase with zero amount to simulate
SYS: @@ how to avoid forming this phase. One should then release one of the
SYS: @@ conditions, usually one of the compositions, and this composition
SYS: @@ is determined by the equilibrium calculation.
SYS: @@
SYS: set-log ex10,,,,
SYS: @@ The user goes to the database module to obtain data
SYS: go d
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: @@ Switch to the database with slag data
TDB_TCFE6: sw slag2
... the command in full is SWITCH_DATABASE
Current database: TCS Fe-containing Slag Database v1

FE O DEFINED
TDB_SLAG2: @@ Some information about the database is given by this command
TDB_SLAG2: d-i
... the command in full is DATABASE_INFORMATION
Current database: TCS Fe-containing Slag Database v1

SLAG2 -- TC Fe-containing Slag Database

*****************************************************
(Version 2.2, June 2006)

Copyright @ 1992-2006: Thermo-Calc Software, Stockholm, Sweden

This updated SLAG2 Slag Database contains a liquid slag phase, as well
as an Fe-rich liquid phase (dilute solution), a pure FeO liquid phase,
a large gaseous mixture phase, and many stoichiometric solids and
solid solution phases (e.g., oxides, silicates, sulfides, phosphates,
halites, etc.), within a wide chemical framework of 30 elements:
Ag Al Ar B C Ca Co Cr Cu F
Fe H Mg Mn Mo N Na Nb Ni O
P Pb S Si Sn Ti U V W Zr
Thermodynamic data for the liquid slag phase and oxide/silicate solid
phases in the Al2O3-CaO-CrO-Cr2O3-FeO-Fe2O3-MgO-MnO-Na2O-SiO2 system
were critically assessed by IRSID (1984), using the Kapoor-Frohberg-
Gaye Quasichemical Cell Model, i.e., the Kapoor-Frohberg Slag Model
with the extensions introduced by Gaye and Welfringer (1984) for
complex multicomponent slag solution systems.
Data for the additional components S, P and F (as sulfide, phosphate
and fluoride species in the framework of [Al+3, Ca+2, Cr+2, Cr+3,
Fe+2, Fe+3, Mg+2, Mn+2, Na+, Si+4, P+5, (PO)+3, O-2, S-2, and F-]
in the slag phase and some S-/P-/F-bearing solid phases, which were
critically assessed by IRSID (1997), have been added to the database,
and it thus allows calculations of sulfide capacities of liquid slag.
Note that composition-dependent parameters in solid solution phases have
not been considered in this particular database.
Data for a dilute solution of many elements in the Fe-rich liquid phase
are critically assessed and converted to regular solution parameters
according to Hillert (1986), with modified dilute solution parameters
(plus a quadratic term) in Fe-rich liquid from Sigworth and Elliot
(1974), so that it becomes a consistent thermodynamic model and also
generally improves the agreements of calculated results with available
experimental data. The following 26 dilute components are included in
the FE-Liquid solution phase:
Ag Al B C Ca Co Cr Cu H Mg Mn Mo N Nb Ni O P Pb S Si Sn Ti U V W Zr
Data are evaluated at infinite dilution and the recommended composition
limit of any minority component, in the 27-component diluted Fe-rich
liquid, is only 0.1wt%. In some cases, data could be used at much
higher concentrations in the Fe-rich liquid phase, but the user must
carefully check each of such cases.
The database is suitable for activity and phase equilibrium calculations
in metallurgical slag systems containing iron.
The first release (SLAG) was in 1992, and the last modification was made
in 1998. In this updated version (SLAG2 of 2002), many thermodynamic
parameters for the slag phase, Fe-rich liquid phase, and various solid
phases have been improved and implemented, and a greatly enlarged phase
description and thermodynamic properties for the gaseous mixture phase
(within the framework of all the covered 30 elements) has been included.
For steels and various alloys, as well as other substance or solution
phases, which are in interactions with the Fe-rich liquid phase or
the liquid slag phase, thermodynamic data can be appended from other
available databases, such as TCFE, TCNI, SSUB, SSOL, SALT, TCMP, TCES,
TTAL/MG/NI/TI, TCAQ, AQS, GCE, NUMT, NUOX, etc. For more information
on such databases, please consult Thermo-Calc Software.
Release History: Version 1.0 initial release, 1992
Version 1.1 with minor improvements, 1998
Version 2.0 with major improvements, 2002
Version 2.1 with major improvements, 2003
Version 2.2 with minor improvements, 2006
Edited by: Bo Sundman & Pingfang Shi (Thermo-Calc Software, Sept 2006).

TDB_SLAG2: @?<Hit_return_to_continue>
TDB_SLAG2: @@ The user defines his system by giving the elements. Note that Fe
TDB_SLAG2: @@ and O are included by default.
TDB_SLAG2: d-sys mn si cr al
... the command in full is DEFINE_SYSTEM
MN SI CR
AL DEFINED
TDB_SLAG2: @@ ’GET’ reads thermodynamic data from the database files to the
TDB_SLAG2: @@ program
TDB_SLAG2: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’SLAG2 (2006): TCS Fe-Containing Slag Database, V2.2, owned and provided
by Thermo-Calc Software.’
’TCMP2 (2004): TCS Materials Processing Database, V2.3, owned and provided
by Thermo-Calc Software.’
-OK-
TDB_SLAG2:
TDB_SLAG2: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3:
POLY_3: @@ There are many commands in the POLY-3 module
POLY_3: ?
... the command in full is HELP
ADD_INITIAL_EQUILIBRIUM EXIT REINITIATE_MODULE
ADVANCED_OPTIONS GOTO_MODULE SAVE_WORKSPACES
AMEND_STORED_EQUILIBRIA HELP SELECT_EQUILIBRIUM
BACK INFORMATION SET_ALL_START_VALUES
CHANGE_STATUS LIST_AXIS_VARIABLE SET_AXIS_VARIABLE
COMPUTE_EQUILIBRIUM LIST_CONDITIONS SET_CONDITION
COMPUTE_TRANSITION LIST_EQUILIBRIUM SET_INPUT_AMOUNTS
CREATE_NEW_EQUILIBRIUM LIST_INITIAL_EQUILIBRIA SET_INTERACTIVE
DEFINE_COMPONENTS LIST_STATUS SET_NUMERICAL_LIMITS
DEFINE_DIAGRAM LIST_SYMBOLS SET_REFERENCE_STATE
DEFINE_MATERIAL LOAD_INITIAL_EQUILIBRIUM SET_START_CONSTITUTION
DELETE_INITIAL_EQUILIB MACRO_FILE_OPEN SET_START_VALUE
DELETE_SYMBOL MAP SHOW_VALUE
ENTER_SYMBOL POST STEP_WITH_OPTIONS
EVALUATE_FUNCTIONS READ_WORKSPACES TABULATE
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Some basic information is given by the INFORMATION command
POLY_3: @@ Look at example 1 for more details.
POLY_3: info
... the command in full is INFORMATION
WHICH SUBJECT /PURPOSE/: ?
WHICH SUBJECT

Specify a subject (or its abbreviation as long as it is unique, e.g.,

SIN, SIT, SOL, SPE, STATE, STEP, SYM, SYS, SUB, etc.) on which information
should be given, from the following subjects that are important to the use
of the POLY module:

PURPOSE GETTING STARTED USER INTERFACE

If you are using the ED_EXP module (the sub-module of the PARROT model),
you can also get detailed information of the following subject keywords
which are relevant to the EX_EXP module:

EDEXP for Edit-Experiment Module (ED-EXP)

EDPOLY for Performance of POLY Commands in the ED_EXP Module
EDSPECIAL for Special Commands only available in the ED_EXP Module
EDPOP for Other Commands in the Experimental Data (POP or DOP) Files

WHICH SUBJECT /PURPOSE/:

PURPOSE

INTRODUCTION to the Equilibrium Calculation Module (POLY)

***********************************************************

Knowledge of the thermodynamic equilibrium is an important factor for

With the comprehensive Equilibrium Calculation module, POLY ß, it is possible

During calculations of a diagram, complete descriptions of all calculated

equilibria are stored, and in the diagram any state variable can be used as
axis.

The following commands are available in the POLY module:

Revision History of the POLY-Module User’s Guide:

WHICH SUBJECT:
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Now set the conditions i.e. the temperature, pressure and
POLY_3: @@ composition. We are interested in the situation at the
POLY_3: @@ outflow of steel
POLY_3: s-c t=1800,p=101325,n=1
... the command in full is SET_CONDITION
POLY_3: @@ As conditions one can specify that the steel should have
POLY_3: @@ 18 weight percent of Cr, 0.4 w/o Mn and 0.4 w/o Si
POLY_3: @@ (Note that the overall amount of Cr and Mn is not specified).
POLY_3: s-c w(mn)=.004,w(cr)=.18,w(si)=.004
... the command in full is SET_CONDITION
POLY_3: @@ The amount of Al is very small, assume 5 ppm
POLY_3: s-c w(al)=5e-6
... the command in full is SET_CONDITION
POLY_3: @@ We will later assume that the oxygen potential is determined
POLY_3: @@ by the equilibrium with liquid slag but initially we assume
POLY_3: @@ there is 100 ppm O
POLY_3: s-c w(o)=1e-4
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1800, P=1.01325E5, N=1, W(MN)=4E-3, W(CR)=0.18, W(SI)=4E-3, W(AL)=5E-6,
W(O)=1E-4
DEGREES OF FREEDOM 0
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Let us check what phases we have
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
WUSTITE ENTERED 0.00000000E+00 0.00000000E+00
SIO2 ENTERED 0.00000000E+00 0.00000000E+00
SI2O4_AL6O9 ENTERED 0.00000000E+00 0.00000000E+00
MNO_SIO2 ENTERED 0.00000000E+00 0.00000000E+00
MNO_AL2O3 ENTERED 0.00000000E+00 0.00000000E+00
MNO ENTERED 0.00000000E+00 0.00000000E+00
MN2O2_SIO2 ENTERED 0.00000000E+00 0.00000000E+00
FEO_AL2O3 ENTERED 0.00000000E+00 0.00000000E+00
FEOLIQ ENTERED 0.00000000E+00 0.00000000E+00
FE2O3 ENTERED 0.00000000E+00 0.00000000E+00
FE2O2_SIO2 ENTERED 0.00000000E+00 0.00000000E+00
CR2O3 ENTERED 0.00000000E+00 0.00000000E+00
AL2O3 ENTERED 0.00000000E+00 0.00000000E+00
SLAG ENTERED 0.00000000E+00 0.00000000E+00
FE_LIQUID ENTERED 0.00000000E+00 0.00000000E+00
GAS ENTERED 0.00000000E+00 0.00000000E+00
POLY_3: @@ We start by assuming all other phases except FE_LIQUID are suspended
POLY_3: ch-st p *
... the command in full is CHANGE_STATUS
Status: /ENTERED/: sus
POLY_3: ch-st p fe-l=ent
... the command in full is CHANGE_STATUS
Start value, number of moles /0/: 0
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1800, P=1.01325E5, N=1, W(MN)=4E-3, W(CR)=0.18, W(SI)=4E-3, W(AL)=5E-6,
W(O)=1E-4
DEGREES OF FREEDOM 0
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ The degree of freedoms is zero and we can make a calculation.
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 20 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: @@ Now set the suspended phases as dormant
POLY_3: c-st p *s=d
... the command in full is CHANGE_STATUS
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 20 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FE_LIQUID ENTERED 0.00000000E+00 1.00000000E+00
AL2O3 DORMANT -1.37900950E-01
SI2O4_AL6O9 DORMANT -1.39085603E-01
SLAG DORMANT -1.41634184E-01
MNO_AL2O3 DORMANT -2.58619718E-01
CR2O3 DORMANT -3.21091155E-01
FEO_AL2O3 DORMANT -4.73834466E-01
SIO2 DORMANT -4.97094549E-01
MNO_SIO2 DORMANT -5.72185921E-01
MN2O2_SIO2 DORMANT -6.74259142E-01
FE2O2_SIO2 DORMANT -1.35589759E+00
DORMANT PHASES WITH DRIVING FORCE LESS THAN -1.45
MNO FEOLIQ WUSTITE FE2O3 GAS m
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ If the stable phases do not change in 12 iterations the program
POLY_3: @@ terminates even if the program has not calculated the correct
POLY_3: @@ driving forces for the metastable phases.
POLY_3: @@ You can change that and other things by the command SET-NUMERICAL-LIMITS
POLY_3: @@ We now use that to change the lowest value of a fraction variable.
POLY_3: s-n-l
... the command in full is SET_NUMERICAL_LIMITS
LIMITATIONS of the present version of Thermo-Calc
Max number of elements : 40
Max number of species :1000
Max number of sublattices in a phase : 10
Max number of constituents in a phase: : 200
Max number of constituents in an ideal phase :1000

Maximum number of iterations /500/: 500

Required accuracy /1E-06/: 1E-6
Smallest fraction /1E-12/: 1E-12
Approximate driving force for metastable phases /Y/: n
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Calculate once more
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FE_LIQUID ENTERED 0.00000000E+00 1.00000000E+00
AL2O3 DORMANT -1.37900950E-01
SI2O4_AL6O9 DORMANT -1.39085603E-01
SLAG DORMANT -1.41634257E-01
MNO_AL2O3 DORMANT -2.58619718E-01
CR2O3 DORMANT -3.21091155E-01
FEO_AL2O3 DORMANT -4.73834466E-01
SIO2 DORMANT -4.97094549E-01
MNO_SIO2 DORMANT -5.72185921E-01
MN2O2_SIO2 DORMANT -6.74259142E-01
FE2O2_SIO2 DORMANT -1.35589759E+00
DORMANT PHASES WITH DRIVING FORCE LESS THAN -1.45
MNO FEOLIQ WUSTITE FE2O3 GAS m
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ The driving forces are quite stable.
POLY_3: @@ Now set the slag phase stable and let the program
POLY_3: @@ adjust the amount of oxygen to make it stable
POLY_3: c-st p slag=fix 0
... the command in full is CHANGE_STATUS
POLY_3: s-c w(o)
... the command in full is SET_CONDITION
Value /1E-04/: none
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1800, P=1.01325E5, N=1, W(MN)=4E-3, W(CR)=0.18, W(SI)=4E-3, W(AL)=5E-6
FIXED PHASES
SLAG=0
DEGREES OF FREEDOM 0
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 426 grid points in 1 s
91 ITS, CPU TIME USED 46 SECONDS
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: SLAG2

Conditions:
T=1800, P=1.01325E5, N=1, W(MN)=4E-3, W(CR)=0.18, W(SI)=4E-3, W(AL)=5E-6
FIXED PHASES
SLAG=0
DEGREES OF FREEDOM 0

Temperature 1800.00 K (1526.85 C), Pressure 1.013250E+05

Number of moles of components 1.00000E+00, Mass in grams 5.48772E+01
Total Gibbs energy -1.12619E+05, Enthalpy 7.09970E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
AL 1.0169E-05 5.0000E-06 1.4560E-10 -3.3899E+05 SER
CR 1.8997E-01 1.8000E-01 5.0814E-04 -1.1351E+05 SER
FE 7.9777E-01 8.1187E-01 6.2367E-04 -1.1045E+05 SER
MN 3.9956E-03 4.0000E-03 2.3982E-06 -1.9367E+05 SER
O 4.3479E-04 1.2676E-04 4.3110E-13 -4.2612E+05 SER
SI 7.8159E-03 4.0000E-03 4.4707E-08 -2.5327E+05 SER

FE_LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 5.4877E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 8.11868E-01 MN 4.00000E-03 O 1.26759E-04
CR 1.80000E-01 SI 4.00000E-03 AL 5.00000E-06

SLAG Status FIXED Driving force 0.0000E+00

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
O 4.05346E-01 MN 1.66460E-01 CR 9.18504E-02
AL 2.10106E-01 SI 1.06467E-01 FE 1.97705E-02
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ List also the status of the phases.
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
SLAG FIXED 0.00000000E+00 0.00000000E+00
FE_LIQUID ENTERED 0.00000000E+00 1.00000000E+00
SI2O4_AL6O9 DORMANT -5.64798607E-03
AL2O3 DORMANT -1.38163468E-02
MNO_AL2O3 DORMANT -1.36363403E-01
CR2O3 DORMANT -1.79788873E-01
SIO2 DORMANT -3.40274398E-01
FEO_AL2O3 DORMANT -3.51488173E-01
MNO_SIO2 DORMANT -4.31019594E-01
MN2O2_SIO2 DORMANT -5.39801595E-01
FE2O2_SIO2 DORMANT -1.22126009E+00
MNO DORMANT -1.33594063E+00
DORMANT PHASES WITH DRIVING FORCE LESS THAN -1.93
FEOLIQ WUSTITE FE2O3 GAS ù
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Note that mullite and corundum are almost stable!
POLY_3: @@ The amount of Al is probably too high, set it
POLY_3: @@ to half of the initial value
POLY_3: s-c w(al)
... the command in full is SET_CONDITION
Value /5E-06/: 2.5e-6
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
84 ITS, CPU TIME USED 42 SECONDS
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
SLAG FIXED 0.00000000E+00 0.00000000E+00
FE_LIQUID ENTERED 0.00000000E+00 1.00000000E+00
CR2O3 DORMANT -6.84854556E-02
SI2O4_AL6O9 DORMANT -1.00726645E-01
AL2O3 DORMANT -1.96319643E-01
SIO2 DORMANT -2.16791462E-01
MNO_AL2O3 DORMANT -2.40246372E-01
MNO_SIO2 DORMANT -3.19862691E-01
MN2O2_SIO2 DORMANT -4.33927279E-01
FEO_AL2O3 DORMANT -4.55278097E-01
FE2O2_SIO2 DORMANT -1.11519968E+00
MNO DORMANT -1.24327277E+00
DORMANT PHASES WITH DRIVING FORCE LESS THAN -1.83
FEOLIQ WUSTITE FE2O3 GAS 1
POLY_3: @@ The Al2O3 phases are now less close to be stable.
POLY_3: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SLAG2

Conditions:
T=1800, P=1.01325E5, N=1, W(MN)=4E-3, W(CR)=0.18, W(SI)=4E-3, W(AL)=2.5E-6
FIXED PHASES
SLAG=0
DEGREES OF FREEDOM 0

Temperature 1800.00 K (1526.85 C), Pressure 1.013250E+05

Number of moles of components 1.00000E+00, Mass in grams 5.48739E+01
Total Gibbs energy -1.12645E+05, Enthalpy 7.09808E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

AL 5.0843E-06 2.5000E-06 6.9805E-11 -3.4999E+05 SER
CR 1.8996E-01 1.8000E-01 5.0782E-04 -1.1352E+05 SER
FE 7.9770E-01 8.1185E-01 6.2371E-04 -1.1045E+05 SER
MN 3.9953E-03 4.0000E-03 2.3968E-06 -1.9368E+05 SER
O 5.2292E-04 1.5246E-04 5.1918E-13 -4.2334E+05 SER
SI 7.8154E-03 4.0000E-03 4.4645E-08 -2.5329E+05 SER

FE_LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 5.4874E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 8.11845E-01 MN 4.00000E-03 O 1.52461E-04
CR 1.80000E-01 SI 4.00000E-03 AL 2.50000E-06

SLAG Status FIXED Driving force 0.0000E+00

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
O 3.98382E-01 SI 1.47883E-01 CR 9.38150E-02
MN 2.04453E-01 AL 1.36163E-01 FE 1.93041E-02
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ We assume that this describes the situation at 18 w/o Cr. Some
POLY_3: @@ liquid slag that later will form mainly SiO2-Al2O3-MnO is present.
POLY_3: @@ Now increase the Cr-content to 25 w/o
POLY_3: s-c w(cr)
... the command in full is SET_CONDITION
Value /.18/: .25
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
92 ITS, CPU TIME USED 45 SECONDS
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SLAG2

Conditions:
T=1800, P=1.01325E5, N=1, W(MN)=4E-3, W(CR)=0.25, W(SI)=4E-3, W(AL)=2.5E-6
FIXED PHASES
SLAG=0
DEGREES OF FREEDOM 0

Temperature 1800.00 K (1526.85 C), Pressure 1.013250E+05

Number of moles of components 1.00000E+00, Mass in grams 5.45790E+01
Total Gibbs energy -1.12766E+05, Enthalpy 7.08286E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

AL 5.0570E-06 2.5000E-06 5.6802E-11 -3.5307E+05 SER
CR 2.6242E-01 2.5000E-01 6.9387E-04 -1.0885E+05 SER
FE 7.2488E-01 7.4172E-01 5.6877E-04 -1.1183E+05 SER
MN 3.9739E-03 4.0000E-03 2.5527E-06 -1.9274E+05 SER
O 9.4994E-04 2.7846E-04 5.2027E-13 -4.2331E+05 SER
SI 7.7734E-03 4.0000E-03 4.4234E-08 -2.5343E+05 SER

FE_LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 5.4579E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 7.41719E-01 MN 4.00000E-03 O 2.78462E-04
CR 2.50000E-01 SI 4.00000E-03 AL 2.50000E-06

SLAG Status FIXED Driving force 0.0000E+00

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
O 3.75965E-01 CR 1.46858E-01 AL 1.08555E-01
MN 2.29782E-01 SI 1.22510E-01 FE 1.63299E-02

CR2O3 Status DORMANT Driving force 5.7637E-02

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
CR 6.84207E-01 AL 0.00000E+00 FE 0.00000E+00
O 3.15793E-01 MN 0.00000E+00 SI 0.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Now Cr2O3 would like to be stable. The simplest correction is to modify
POLY_3: @@ the composition of the steel in order to decrease the oxygen potential.
POLY_3: @@ For example the Mn or Si content could be changed.
POLY_3: @@ In order to determine which of these has the largest influence
POLY_3: @@ on the oxygen potential, calculate this by the partial derivative
POLY_3: @@ of the oxygen activity w.r.t. the Mn and Si content.
POLY_3: s-ref-s o gas
... the command in full is SET_REFERENCE_STATE
Temperature /*/:
Pressure /1E5/:
POLY_3: show acr(o)
... the command in full is SHOW_VALUE
ACR(O)=7.6211757E-7
POLY_3: show acr(o).w(mn)
... the command in full is SHOW_VALUE
ACR(O).W(MN)=-3.8683236E-5
POLY_3: show acr(o).w(si)
... the command in full is SHOW_VALUE
ACR(O).W(SI)=-4.3891284E-5
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ The value is largest for Si and thus the smallest change is necessary
POLY_3: @@ for that. Instead of modifying this content in steps one may
POLY_3: @@ specify that the Cr2O3 phase should be on its limit of stability, i.e.
POLY_3: @@ set it FIX with zero amount and calculate the change in composition.
POLY_3: c-s p cr2o3
... the command in full is CHANGE_STATUS
Status: /ENTERED/: fix
Number of moles /0/: 0
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1800, P=1.01325E5, N=1, W(MN)=4E-3, W(CR)=0.25, W(SI)=4E-3, W(AL)=2.5E-6
FIXED PHASES
SLAG=0 CR2O3=0
DEGREES OF FREEDOM -1
POLY_3: s-c w(si)
... the command in full is SET_CONDITION
Value /.004/: none
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 427 grid points in 0 s
88 ITS, CPU TIME USED 45 SECONDS
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: SLAG2

Conditions:
T=1800, P=1.01325E5, N=1, W(MN)=4E-3, W(CR)=0.25, W(AL)=2.5E-6
FIXED PHASES
SLAG=0 CR2O3=0
DEGREES OF FREEDOM 0

Temperature 1800.00 K (1526.85 C), Pressure 1.013250E+05

Number of moles of components 1.00000E+00, Mass in grams 5.44917E+01
Total Gibbs energy -1.13206E+05, Enthalpy 7.04662E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

AL 5.0489E-06 2.5000E-06 5.9198E-11 -3.5245E+05 SER
CR 2.6200E-01 2.5000E-01 6.9265E-04 -1.0888E+05 SER
FE 7.2208E-01 7.4004E-01 5.6625E-04 -1.1189E+05 SER
MN 3.9675E-03 4.0000E-03 2.6126E-06 -1.9239E+05 SER
O 9.0829E-04 2.6668E-04 6.9312E-07 -2.1225E+05 GAS
SI 1.1038E-02 5.6888E-03 6.5540E-08 -2.4755E+05 SER

FE_LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 5.4492E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 7.40042E-01 SI 5.68880E-03 O 2.66678E-04
CR 2.50000E-01 MN 4.00000E-03 AL 2.50000E-06
SLAG Status FIXED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
O 3.99712E-01 SI 1.70607E-01 CR 9.75921E-02
MN 2.11040E-01 AL 1.05909E-01 FE 1.51403E-02

CR2O3 Status FIXED Driving force 0.0000E+00

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
CR 6.84207E-01 AL 0.00000E+00 FE 0.00000E+00
O 3.15793E-01 MN 0.00000E+00 SI 0.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ We can read the new Si content from this list but also
POLY_3: @@ show the value of a variable directly
POLY_3: SH W(SI)
... the command in full is SHOW_VALUE
W(SI)=5.6888014E-3
POLY_3: @@ We have to increase the Si content to almost 0.6 w/o to avoid
POLY_3: @@ forming Cr2O3. Calculate also how much the Mn content must be changed
POLY_3: s-c w(si)
... the command in full is SET_CONDITION
Value /.005688801443/: .004
POLY_3: s-c w(mn)
... the command in full is SET_CONDITION
Value /.004/: none
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
87 ITS, CPU TIME USED 42 SECONDS
POLY_3: sh w(mn)
... the command in full is SHOW_VALUE
W(MN)=6.06782E-3
POLY_3: @@ Check with Si content equal to 0.5. It should be consistent with
POLY_3: @@ the plot below, i.e. Mn content decreases with increasing Si content.
POLY_3: s-c w(si)=.005
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
81 ITS, CPU TIME USED 42 SECONDS
POLY_3: sh w(mn)
... the command in full is SHOW_VALUE
W(MN)=4.8422295E-3
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Plot how the Mn content varies when the Si content
POLY_3: @@ varies between 0.2 and 0.8 w/o.
POLY_3: s-a-v 1 w(si)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0.002
Max value /1/: 0.008
Increment /1.5E-04/: 0.0004
POLY_3: save tcex10 y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 0.500000E-02
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 0.500000E-02 for:

FE_LIQUID
SLAG
CR2O3
QBSMER trying to find equilibrium at 7.0800000E-03
QBSMER: Second global calculation
Calculated 8 equilibria
Sorry cannot continue 1717 55 1 7.0000000E-03

Phase Region from 0.500000E-02 for:

FE_LIQUID
SLAG
CR2O3
Global test at 2.00000E-03 .... OK
Terminating at 0.200000E-02
Calculated 11 equilibria
*** Buffer saved on file: tcex10.POLY3
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: s-d-a x w(si)

... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use MASS_FRACTION SI instead of W(SI)
POST: s-d-a y w(mn)
... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use MASS_FRACTION MN instead of W(MN)
POST:
POST:
POST: set-title example 10a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: add .005 .006 n
... the command in full is ADD_LABEL_TEXT
Text: LIQ+SLAG
Text size: /.3999999762/:
POST: add .003 .003 n
... the command in full is ADD_LABEL_TEXT
Text: LIQ+SLAG+CR2O3
Text size: /.3999999762/:
POST: set-title example 10b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 370 seconds
THERMO-CALC (2008.05.27:16.25) :example 10a
DATABASE:SLAG2
T=1800, P=1.01325E5, N=1, W(CR)=0.25, W(AL)=2.5E-6 FIXED PHASES: SLAG=0CR2O3
9

W(MN)
3

1
-3
10
0
20 25 30 35 40 45 50 55 60 65 70
10-4 W(SI)
THERMO-CALC (2008.05.27:16.25) :example 10b
DATABASE:SLAG2
T=1800, P=1.01325E5, N=1, W(CR)=0.25, W(AL)=2.5E-6 FIXED PHASES: SLAG=0CR2O3
9

6 LIQ+SLAG

W(MN)
3 LIQ+SLAG+CR2O3

1
-3
10
0
20 25 30 35 40 45 50 55 60 65 70
10-4 W(SI)
11

Oxidation of Cu2S with H2O/O2 gas

Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Oxidation of Cu2S with H2O and O2 gas mixture
SYS: @@ Different O/H ratio represents different oxygen potential. Certain
SYS: @@ oxygen potential can desulphurize Cu2S without forming copper oxides.
SYS: @@ This example demonstrates how to find the optimum O/H ratio (i.e. oxygen
SYS: @@ potential).
SYS: @@ In Thermo-calc, the problem reduces to perform equilibria calculations in
SYS: @@ Cu-S-H-O system. The amounts of the components should be kept to correct
SYS: @@ ratio corresponding to Cu2S and H2O, by using a command SET_INPUT_
SYS: @@ AMOUNTS in POLY_3. Initially, O/H = 0.5 is given. Optimum O/H ratio
SYS: @@ is calculated by giving desired calculation conditions. For example,
SYS: @@ to simulate one phase disappearing, one can FIX the phase with zero amount
SYS: @@ in Thermo-calc.
SYS: @@
SYS: set-log ex11,,,
SYS: go d
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw
... the command in full is SWITCH_DATABASE
Use one of these databases

TCFE6 = TCS Steels/Fe-Alloys Database v6

TCFE5 = TCS Steels/Fe-Alloys Database v5
TCFE4 = TCS Steels/Fe-Alloys Database v4
TCFE3 = TCS Steels/Fe-Alloys Database v3
TCFE2 = TCS Steels/Fe-Alloys Database v2
TCFE1 = TCS Steels/Fe-Alloys Database v1
FEDAT = TCS/TT Steels Database v1
TCNI1 = TCS Ni-Alloys Database v1
SSOL4 = SGTE Alloy Solutions Database v4
SSOL2 = SGTE Alloy Solutions Database v2
SBIN2 = SGTE Binary Alloys Database v2
SSUB4 = SGTE Substances Database v4
SPOT4 = SGTE Potential Database v4
SSUB3 = SGTE Substances Database v3
SPOT3 = SGTE Potential Database v3
SSUB2 = SGTE Substances Database v2
SPOT2 = SGTE Potential Database v2
SNOB1 = SGTE Nobel Metal Alloys Database v2
STBC1 = SGTE Thermal Barrier Coating TDB v1
SALT1 = SGTE Molten Salt Database v1
SNOX1 = SGTE Nuclear Oxide Database v1
SNUX6 = SGTE In-Vessel Nuclear Oxide Database v6.2
SEMC2 = TC Semi-Conductors Database v2
SLAG1 = TCS Fe-containing Slag Database v2
SLAG2 = TCS Fe-containing Slag Database v1
ION2 = TCS Ionic Solutions Database v2
ION1 = TCS Ionic Solutions Database v1
NSLD2 = NPL Solder Alloys Database v2
TCMP2 = TCS Materials Processing Database v2
TCES1 = TCS Combustion/Sintering Database v1
NUMT2 = TCS Nuclear Materials Database v2
NUOX4 = TCS Nuclear Oxides Database v4
NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1
NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1
TCNF2 = TCS Nuclear Fuels Database v2
TTNI7 = TT Ni-Alloys Database v7
TTNI6 = TT Ni-Alloys Database v6
TTNI = TT Ni-Alloys Database v6
TTNI5 = TT Ni-Alloys Database v5
TTNF5 = TT NiFe-Alloys Database v5
TTTI3 = TT Ti-Alloys Database v3
TTTI2 = TT Ti-Alloys Database v2
TTTI = TT Ti-Alloys Database v2
TTTIAL = TT TiAl-Alloys Database v1
TTTA1 = TT TiAl-Alloys Database v1
TTAL6 = TT Al-Alloys Database v6
TTAL5 = TT Al-Alloys Database v5
TTAL4 = TT Al-Alloys Database v4
TTAL = TT Al-Alloys Database v3
TTMG4 = TT Mg-Alloys Database v4
TTMG3 = TT Mg-Alloys Database v3
TTMG2 = TT Mg-Alloys Database v2
TTMG = TT Mg-Alloys Database v2
TTZR1 = TT Zr-Alloys Database v1
TCAQ2 = TCS Aqueous Solution Database v2
AQS2 = TGG Aqueous Solution Database v2
GCE2 = TGG Geochemical/Environmental TDB v2
CCC1 = CCT Cemented Carbides Database v1
PURE4 = SGTE Unary (Pure Elements) TDB v4
PSUB = TCS Public Pure Substances TDB v1
PBIN = TCS Public Binary Alloys TDB v1
PTERN = TCS Public Ternary Alloys TDB v1
PKP = Kaufman Binary Alloys TDB v1
PCHAT = Chatenay-Malabry Binary Alloys TDB v1
PG35 = G35 Binary Semi-Conductors TDB v1
PION = TCS Public Ionic Solutions TDB v2
PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2
PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2
PGEO = Saxena Pure Minerals Database v1
MOB2 = TCS Alloys Mobility Database v2
MOB1 = TCS Alloys Mobility Database v1
MOBNI1 = TCS Ni-Alloys Mobility Database v1
MOBAL1 = TCS Al-Alloys Mobility Database v1
BISH = Bishop Dilute Al-Alloys MDB v1
OIKA = Oikawa Dilute Fe-Alloys MDB v1
PFRIB = Fridberg Dilute Fe-Alloys MDB v1
USER = User defined Database

DATABASE NAME /TCFE6/: psub

Current database: TCS Public Pure Substances TDB v1

VA DEFINED
TDB_PSUB: def-sys cu s o h
... the command in full is DEFINE_SYSTEM
CU S O
H DEFINED
TDB_PSUB: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/:
GAS:G :H H2 O O2 O3 H1O1 H1O2 H2O1 H2O2 S S2 S3 S4 S5 S6 S7 S8 O1S1
O1S2 O2S1 O3S1 H1S1 H2S1 H2S2 H1O1S1_HSO H1O1S1_SOH H2O1S1_H2SO
H2O1S1_HSOH H2O4S1 CU CU2 CU1H1 CU1O1 CU1H1O1 CU1S1 CU2S1:
> Gaseous Mixture, using the ideal gas model
CU :CU:
> This is pure Cu_FCC(A1)
CU_L :CU:
S :S:
> This is pure S_FC_ORTHORHOMBIC
S_S2 :S:
> This is pure S_MONOCLINIC
S_L :S:
H2O_L :H2O1:
H2O2_L :H2O2:
H2SO4_L :H2O4S1:
CUO :CU1O1:
CU2O :CU2O1:
CU2O_L :CU2O1:
CUS :CU1S1:
CU2S :CU2S1:
CU2S_S2 :CU2S1:
CU2S_S3 :CU2S1:
CU2S_L :CU2S1:
CUSO4 :CU1O4S1:
CU2SO4 :CU2O4S1:
CU2SO5 :CU2O5S1:
TDB_PSUB: @?<Hit_return_to_continue>
TDB_PSUB: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
Reference REF2 missing
FUNCTIONS ....

List of references for assessed data

’TCS public data set for gaseous species, stoichiometric solids and
liquids in the Cu-Fe-H-N-O-S system.’
-OK-
TDB_PSUB: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: ?
... the command in full is HELP
ADD_INITIAL_EQUILIBRIUM EXIT REINITIATE_MODULE
ADVANCED_OPTIONS GOTO_MODULE SAVE_WORKSPACES
AMEND_STORED_EQUILIBRIA HELP SELECT_EQUILIBRIUM
BACK INFORMATION SET_ALL_START_VALUES
CHANGE_STATUS LIST_AXIS_VARIABLE SET_AXIS_VARIABLE
COMPUTE_EQUILIBRIUM LIST_CONDITIONS SET_CONDITION
COMPUTE_TRANSITION LIST_EQUILIBRIUM SET_INPUT_AMOUNTS
CREATE_NEW_EQUILIBRIUM LIST_INITIAL_EQUILIBRIA SET_INTERACTIVE
DEFINE_COMPONENTS LIST_STATUS SET_NUMERICAL_LIMITS
DEFINE_DIAGRAM LIST_SYMBOLS SET_REFERENCE_STATE
DEFINE_MATERIAL LOAD_INITIAL_EQUILIBRIUM SET_START_CONSTITUTION
DELETE_INITIAL_EQUILIB MACRO_FILE_OPEN SET_START_VALUE
DELETE_SYMBOL MAP SHOW_VALUE
ENTER_SYMBOL POST STEP_WITH_OPTIONS
EVALUATE_FUNCTIONS READ_WORKSPACES TABULATE
POLY_3: li-st
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
CU ENTERED SER
H ENTERED SER
O ENTERED SER
S ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
S_S2 ENTERED 0.00000000E+00 0.00000000E+00
S_L ENTERED 0.00000000E+00 0.00000000E+00
S ENTERED 0.00000000E+00 0.00000000E+00
H2SO4_L ENTERED 0.00000000E+00 0.00000000E+00
H2O_L ENTERED 0.00000000E+00 0.00000000E+00
H2O2_L ENTERED 0.00000000E+00 0.00000000E+00
CU_L ENTERED 0.00000000E+00 0.00000000E+00
CUSO4 ENTERED 0.00000000E+00 0.00000000E+00
CUS ENTERED 0.00000000E+00 0.00000000E+00
CUO ENTERED 0.00000000E+00 0.00000000E+00
CU2S_S3 ENTERED 0.00000000E+00 0.00000000E+00
CU2S_S2 ENTERED 0.00000000E+00 0.00000000E+00
CU2S_L ENTERED 0.00000000E+00 0.00000000E+00
CU2SO5 ENTERED 0.00000000E+00 0.00000000E+00
CU2SO4 ENTERED 0.00000000E+00 0.00000000E+00
CU2S ENTERED 0.00000000E+00 0.00000000E+00
CU2O_L ENTERED 0.00000000E+00 0.00000000E+00
CU2O ENTERED 0.00000000E+00 0.00000000E+00
CU ENTERED 0.00000000E+00 0.00000000E+00
GAS ENTERED 0.00000000E+00 0.00000000E+00
*** STATUS FOR ALL SPECIES
CU ENTERED H15O10.5S1 ENTERED O ENTERED
CU1H1 ENTERED H1O1 ENTERED O1S1 ENTERED
CU1H10O9S1 ENTERED H1O1S1_HSO ENTERED O1S2 ENTERED
CU1H1O1 ENTERED H1O1S1_SOH ENTERED O2 ENTERED
CU1H2O2 ENTERED H1O2 ENTERED O2S1 ENTERED
CU1H2O5S1 ENTERED H1S1 ENTERED O3 ENTERED
CU1H6O7S1 ENTERED H2 ENTERED O3S1 ENTERED
CU1O1 ENTERED H2O1 ENTERED S ENTERED
CU1O4S1 ENTERED H2O1S1_H2SO ENTERED S2 ENTERED
CU1S1 ENTERED H2O1S1_HSOH ENTERED S3 ENTERED
CU2 ENTERED H2O2 ENTERED S4 ENTERED
CU2O1 ENTERED H2O4S1 ENTERED S5 ENTERED
CU2O4S1 ENTERED H2S1 ENTERED S6 ENTERED
CU2O5S1 ENTERED H2S2 ENTERED S7 ENTERED
CU2S1 ENTERED H4O5S1 ENTERED S8 ENTERED
H ENTERED H6O6S1 ENTERED VA ENTERED
H10O8S1 ENTERED H8O7S1 ENTERED
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Assume initially that we have one mole of Cu2S and 50 moles water vapor
POLY_3: s-i-a n(cu2s1)=1,n(h2o1)=50
... the command in full is SET_INPUT_AMOUNTS
POLY_3: set-cond t=1400,p=101325
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
N(CU)=2, N(S)=1, N(H)=100, N(O)=50, T=1400, P=1.01325E5
DEGREES OF FREEDOM 0
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 685 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: PSUB

Conditions:
N(CU)=2, N(S)=1, N(H)=100, N(O)=50, T=1400, P=1.01325E5
DEGREES OF FREEDOM 0

Temperature 1400.00 K (1126.85 C), Pressure 1.013250E+05

Number of moles of components 1.53000E+02, Mass in grams 1.05989E+03
Total Gibbs energy -2.75931E+07, Enthalpy -9.82382E+06, Volume 5.76972E+00

Component Moles W-Fraction Activity Potential Ref.stat

CU 2.0000E+00 1.1991E-01 1.6098E-03 -7.4867E+04 SER
H 1.0000E+02 9.5095E-02 9.5714E-06 -1.3452E+05 SER
O 5.0000E+01 7.5475E-01 5.1729E-11 -2.7570E+05 SER
S 1.0000E+00 3.0248E-02 2.0746E-08 -2.0593E+05 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.5022E+02, Mass 9.0794E+02, Volume fraction 1.0000E+00 Mass fractions:
O 8.81060E-01 H 1.11009E-01 S 7.92556E-03 CU 5.01241E-06
Constitution:
H2O1 9.86660E-01 CU1H1O1 1.96753E-08 CU1O1 8.58177E-12
H2 8.86811E-03 O3S1 1.43507E-08 H2O2 5.46461E-12
O2S1 4.44169E-03 H2O1S1_HSOH 7.52014E-09 H2O1S1_H2SO 3.12748E-12
H2S1 2.10471E-05 S 4.30477E-09 H2O4S1 3.10120E-12
O1S1 5.63051E-06 O2 2.46248E-09 S3 1.29650E-12
CU 1.32327E-06 H1O1S1_SOH 1.77241E-09 H1O2 4.13438E-13
H1O1 1.00104E-06 CU1S1 1.23642E-09 S4 3.25596E-18
H 4.55656E-07 CU2 4.47851E-10 S5 1.21560E-21
H1S1 3.40802E-07 CU2S1 2.11636E-10 O3 1.70006E-22
S2 1.38936E-07 H2S2 1.77731E-10 S6 5.54892E-27
CU1H1 8.04525E-08 O 4.66615E-11 S8 1.00000E-30
O1S2 2.49875E-08 H1O1S1_HSO 3.35706E-11 S7 1.00000E-30

CU2S_S3 Status ENTERED Driving force 0.0000E+00

Moles 2.3266E+00, Mass 1.2343E+02, Volume fraction 0.0000E+00 Mass fractions:
CU 7.98557E-01 S 2.01443E-01 O 0.00000E+00 H 0.00000E+00

CU_L Status ENTERED Driving force 0.0000E+00

Moles 4.4883E-01, Mass 2.8522E+01, Volume fraction 0.0000E+00 Mass fractions:
CU 1.00000E+00 S 0.00000E+00 O 0.00000E+00 H 0.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Now set the status of the diginite (CU2S_S3) to be fixed with
POLY_3: @@ zero amount. This means that we will reduce this completely
POLY_3: c-s
... the command in full is CHANGE_STATUS
For phases, species or components? /PHASES/:
Phase name(s): cu2s_s3
Status: /ENTERED/: fix
Number of moles /0/: 0
POLY_3: @@ We have now too many conditions as we must allow the gas to vary
POLY_3: @@ in composition to find the correct oxygen potential
POLY_3: l-c
... the command in full is LIST_CONDITIONS
N(CU)=2, N(S)=1, N(H)=100, N(O)=50, T=1400, P=1.01325E5
FIXED PHASES
CU2S_S3=0
DEGREES OF FREEDOM -1
POLY_3: @?<Hit_return_to_continue>
POLY_3: set-c n(o)=none
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
N(CU)=2, N(S)=1, N(H)=100, T=1400, P=1.01325E5
FIXED PHASES
CU2S_S3=0
DEGREES OF FREEDOM 0
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 685 grid points in 0 s
10 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: PSUB

Conditions:
N(CU)=2, N(S)=1, N(H)=100, T=1400, P=1.01325E5
FIXED PHASES
CU2S_S3=0
DEGREES OF FREEDOM 0

Temperature 1400.00 K (1126.85 C), Pressure 1.013250E+05

Number of moles of components 1.54785E+02, Mass in grams 1.08845E+03
Total Gibbs energy -2.80759E+07, Enthalpy -1.00131E+07, Volume 5.85888E+00

Component Moles W-Fraction Activity Potential Ref.stat

CU 2.0000E+00 1.1676E-01 1.6098E-03 -7.4867E+04 SER
H 1.0000E+02 9.2600E-02 6.5700E-06 -1.3890E+05 SER
O 5.1785E+01 7.6118E-01 1.0863E-10 -2.6707E+05 SER
S 1.0000E+00 2.9455E-02 2.0746E-08 -2.0593E+05 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.5278E+02, Mass 9.6136E+02, Volume fraction 1.0000E+00 Mass fractions:
O 8.61805E-01 H 1.04841E-01 S 3.33486E-02 CU 4.75131E-06
Constitution:
H2O1 9.76211E-01 O1S2 5.24705E-08 H2O4S1 2.84109E-11
O2S1 1.95855E-02 CU1H1O1 2.83599E-08 CU1O1 1.80206E-11
H2 4.17844E-03 O2 1.08582E-08 H2O2 1.13535E-11
O1S1 1.18234E-05 H2O1S1_HSOH 7.44050E-09 H2O1S1_H2SO 3.09435E-12
H2S1 9.91688E-06 S 4.30477E-09 S3 1.29650E-12
H1O1 1.44290E-06 H1O1S1_SOH 2.55475E-09 H1O2 1.25138E-12
CU 1.32327E-06 CU1S1 1.23642E-09 S4 3.25596E-18
H 3.12773E-07 CU2 4.47851E-10 O3 1.57414E-21
H1S1 2.33934E-07 CU2S1 2.11636E-10 S5 1.21560E-21
S2 1.38936E-07 O 9.79832E-11 S6 5.54892E-27
O3S1 1.32878E-07 H2S2 8.37427E-11 S8 1.00000E-30
CU1H1 5.52244E-08 H1O1S1_HSO 4.83886E-11 S7 1.00000E-30

CU_L Status ENTERED Driving force 0.0000E+00

Moles 1.9999E+00, Mass 1.2709E+02, Volume fraction 0.0000E+00 Mass fractions:
CU 1.00000E+00 S 0.00000E+00 O 0.00000E+00 H 0.00000E+00

CU2S_S3 Status FIXED Driving force 0.0000E+00

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
CU 7.98557E-01 S 2.01443E-01 O 0.00000E+00 H 0.00000E+00
POLY_3: sh n(*)
... the command in full is SHOW_VALUE
N(CU)=2, N(H)=100., N(O)=51.784749, N(S)=1.
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ If we have too much oxygen we may get some copper oxides,
POLY_3: @@ check which one is the closest to be stable
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
CU2S_S3 FIXED 0.00000000E+00 0.00000000E+00
CU_L ENTERED 0.00000000E+00 1.99992812E+00
GAS ENTERED 0.00000000E+00 1.52784816E+02
CU2S_L ENTERED -3.93111389E-04 0.00000000E+00
CU2S_S2 ENTERED -3.30993574E-02 0.00000000E+00
CU ENTERED -3.54995984E-02 0.00000000E+00
CU2S ENTERED -3.33297445E-01 0.00000000E+00
CU2O ENTERED -1.08615273E+00 0.00000000E+00
CU2O_L ENTERED -1.23103598E+00 0.00000000E+00
H2O_L ENTERED -1.73886492E+00 0.00000000E+00
CUS ENTERED -3.17341693E+00 0.00000000E+00
CUO ENTERED -3.22972182E+00 0.00000000E+00
CU2SO4 ENTERED -3.32220551E+00 0.00000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -3.80
CU2SO5 CUSO4 H2SO4_L H2O2_L S_L S_S2 S
POLY_3: @@ Set Cu2O to fix with zero amount and remove the fix status of CU2S_S3
POLY_3: c-s p cu2o=fix 0
... the command in full is CHANGE_STATUS
POLY_3: c-s p cu2s_s3
... the command in full is CHANGE_STATUS
Status: /ENTERED/:
Start value, number of moles /0/:
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 685 grid points in 0 s
39 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PSUB

Conditions:
N(CU)=2, N(S)=1, N(H)=100, T=1400, P=1.01325E5
FIXED PHASES
CU2O=0
DEGREES OF FREEDOM 0

Temperature 1400.00 K (1126.85 C), Pressure 1.013250E+05

Number of moles of components 1.54993E+02, Mass in grams 1.09178E+03
Total Gibbs energy -2.81294E+07, Enthalpy -1.00609E+07, Volume 5.85900E+00

Component Moles W-Fraction Activity Potential Ref.stat

CU 2.0000E+00 1.1641E-01 1.6098E-03 -7.4867E+04 SER
H 1.0000E+02 9.2317E-02 1.2909E-06 -1.5784E+05 SER
O 5.1993E+01 7.6191E-01 2.8253E-09 -2.2914E+05 SER
S 1.0000E+00 2.9365E-02 3.0696E-11 -2.8178E+05 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.5299E+02, Mass 9.6469E+02, Volume fraction 1.0000E+00 Mass fractions:
O 8.62282E-01 H 1.04479E-01 S 3.32335E-02 CU 4.97350E-06
Constitution:
H2O1 9.80215E-01 H2O4S1 7.42671E-10 H1O1S1_HSO 3.65881E-13
O2S1 1.96037E-02 H2S1 5.66454E-10 CU2S1 3.13135E-13
H2 1.61310E-04 CU1O1 4.68706E-10 S2 3.04157E-13
H1O1 7.37378E-06 CU2 4.47851E-10 H2O1S1_H2SO 4.59716E-15
O2 7.34547E-06 H2O2 2.96508E-10 O3 2.76971E-17
O3S1 3.45929E-06 H1O2 1.66331E-10 H2S2 7.07748E-18
CU 1.32327E-06 H1S1 6.80080E-11 S3 4.19951E-21
O1S1 4.55002E-07 H1O1S1_SOH 1.93172E-11 S4 1.56044E-29
CU1H1O1 1.44930E-07 H2O1S1_HSOH 1.10541E-11 S7 1.00000E-30
H 6.14543E-08 S 6.36932E-12 S5 1.00000E-30
CU1H1 1.08506E-08 O1S2 2.98765E-12 S6 1.00000E-30
O 2.54848E-09 CU1S1 1.82939E-12 S8 1.00000E-30

CU_L Status ENTERED Driving force 0.0000E+00

Moles 1.9999E+00, Mass 1.2709E+02, Volume fraction 0.0000E+00 Mass fractions:
CU 1.00000E+00 S 0.00000E+00 O 0.00000E+00 H 0.00000E+00

CU2O Status FIXED Driving force 0.0000E+00

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
CU 8.88190E-01 O 1.11810E-01 S 0.00000E+00 H 0.00000E+00
POLY_3: show n(*)
... the command in full is SHOW_VALUE
N(CU)=2, N(H)=100., N(O)=51.992866, N(S)=1.
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ The ratio N(O) to N(H) should thus be between 0.5178 and 0.52
POLY_3: @@ in order to reduce all Cu2S and not forming any Cu2O
POLY_3: @@ Make a diagram showing this amounts of phases
POLY_3: c-st p cu2o
... the command in full is CHANGE_STATUS
Status: /ENTERED/:
Start value, number of moles /0/:
POLY_3: s-a-v 1 n(o)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 45
Max value /1/: 55
Increment /.25/:
POLY_3: s-c n(o)
... the command in full is SET_CONDITION
Value /51.99286556/:
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 685 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: save tcex11 y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 51.9929
Global calculation of initial equilibrium ....OK

Phase Region from 51.9929 for:

GAS
CU_L
Global check of adding phase at 5.19929E+01
Calculated 2 equilibria

Phase Region from 51.9929 for:

GAS
CU2O
CU_L
Global check of removing phase at 5.29928E+01
Calculated 6 equilibria

Phase Region from 52.9928 for:

GAS
CU2O
Global test at 5.49929E+01 .... OK
Terminating at 55.0000
Calculated 12 equilibria

Phase Region from 51.9929 for:

GAS
CU_L
Global check of adding phase at 5.17847E+01
Calculated 3 equilibria
Phase Region from 51.7847 for:
GAS
CU2S_S3
CU_L
Global test at 4.99929E+01 .... OK
Global test at 4.74929E+01 .... OK
Global test at 4.50000E+01 .... OK
Terminating at 45.0000
Calculated 31 equilibria
*** Buffer saved on file: tcex11.POLY3
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: s-d-a x n(o)

... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use NF(*,O) instead of N(O)
POST: s-d-a y np(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: set-title example 11a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-s y n 0 4
... the command in full is SET_SCALING_STATUS
POST: set-title example 11b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 2 seconds
THERMO-CALC (2008.05.27:16.25) :example 11a
DATABASE:PSUB
N(CU)=2, N(S)=1, N(H)=100, T=1400, P=1.01325E5;
160

140

120

100

NP(*)
60

0
45 46 47 48 49 50 51 52 53 54 55
N(O)
THERMO-CALC (2008.05.27:16.25) :example 11b
DATABASE:PSUB
N(CU)=2, N(S)=1, N(H)=100, T=1400, P=1.01325E5;
4.0 2:N(O),NP(CU_L)
3:N(O),NP(CU2O)
4:N(O),NP(CU2S_S3)
3.5

4 3
3.0

2.5

2
2.0

NP(*)
1.5

1.0

2
0.5
2 3
0
45 46 47 48 49 50 51 52 53 54 55
N(O)
12

Tabulation
of thermodynamic data for reactions
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ This example shows a number of independent cases using the
SYS: @@ tabulation module. This module is very rudimentary but still
SYS: @@ provides some facilities. Note that there is no on-line help available!
SYS: @@ Each case is separated by a line of ============================
SYS: set-log ex12,,
SYS: go tab
... the command in full is GOTO_MODULE
TAB: ?
... the command in full is HELP
BACK LIST_SUBSTANCES SWITCH_DATABASE
ENTER_FUNCTION MACRO_FILE_OPEN TABULATE_DERIVATIVES
ENTER_REACTION PATCH TABULATE_REACTION
EXIT SET_ENERGY_UNIT TABULATE_SUBSTANCE
GOTO_MODULE SET_INTERACTIVE
TAB: @@ Tabulate data for a reaction
TAB: tab-rea 3H2+N2=2N1H3;
... the command in full is TABULATE_REACTION
Use one of these databases

TCFE6 = TCS Steels/Fe-Alloys Database v6

DATABASE NAME /TCFE6/: SSUB3

THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: SGTE Substances Database v3

VA DEFINED
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
... the command in full is DEFINE_SPECIES
H2 N2 H3N1
DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

H2<G> JANAF THERMOCHEMICAL TABLES SGTE **

HYDROGEN<G>
STANDARD STATE FROM CODATA KEY VALUES. CP FROM JANAF PUB. 3/61
H3N1<G> T.C.R.A.S. Class: 2
AMMONIA <GAS>
N2<G> JANAF THERMOCHEMICAL TABLES SGTE **
NITROGEN <DIATOMIC GAS>
PUBLISHED BY JANAF AT 09/65
-OK-
Pressure /100000/: 100000
Low temperature limit /298.15/: 298.15
High temperature limit /2000/: 2000
Step in temperature /100/: 100
Output file /SCREEN/:

O U T P U T F R O M T H E R M O - C A L C
2008. 5.27 16.25.46

Reaction: 3H2<G>+N2<G>=2H3N1<G>
H2<GAS>
N2<GAS>
H3N1<GAS>
******************************************************************************
T Delta-Cp Delta-H Delta-S Delta-G
(K) (Joule/K) (Joule) (Joule/K) (Joule)
******************************************************************************
298.15 -4.44006E+01 -9.18800E+04 -1.98115E+02 -3.28120E+04
300.00 -4.43267E+01 -9.19621E+04 -1.98389E+02 -3.24452E+04
400.00 -3.92294E+01 -9.61533E+04 -2.10482E+02 -1.19604E+04
500.00 -3.34122E+01 -9.97861E+04 -2.18613E+02 9.52022E+03
600.00 -2.77768E+01 -1.02842E+05 -2.24200E+02 3.16779E+04
700.00 -2.26324E+01 -1.05358E+05 -2.28088E+02 5.43040E+04
800.00 -1.81080E+01 -1.07390E+05 -2.30808E+02 7.72568E+04
900.00 -1.41889E+01 -1.09000E+05 -2.32710E+02 1.00438E+05
1000.00 -1.08095E+01 -1.10245E+05 -2.34025E+02 1.23779E+05
1100.00 -7.77802E+00 -1.11169E+05 -2.34908E+02 1.47229E+05
1200.00 -5.07556E+00 -1.11807E+05 -2.35464E+02 1.70750E+05
1300.00 -2.93467E+00 -1.12203E+05 -2.35782E+02 1.94314E+05
1400.00 -1.19414E+00 -1.12407E+05 -2.35934E+02 2.17901E+05
1500.00 2.55400E-01 -1.12452E+05 -2.35966E+02 2.41497E+05
1600.00 1.49022E+00 -1.12363E+05 -2.35909E+02 2.65091E+05
1700.00 2.56484E+00 -1.12159E+05 -2.35785E+02 2.88676E+05
1800.00 3.51909E+00 -1.11854E+05 -2.35611E+02 3.12246E+05
1900.00 4.38259E+00 -1.11458E+05 -2.35397E+02 3.35797E+05
2000.00 5.17775E+00 -1.10980E+05 -2.35152E+02 3.59325E+05
TAB: @?<Hit_return_to_continue>
TAB: @@ Add a final column with a function. In this function
TAB: @@ you may use G, S, H, V, CP, T and R with their obvious
TAB: @@ meaning. You may also use H298 and ALPHA (thermal expansivity)
TAB: @@ and KAPPA (isothermal compressibility). In most databases
TAB: @@ there are no pressure dependence and thus V, ALPHA and KAPPA
TAB: @@ will not be correct.
TAB: e-fun
... the command in full is ENTER_FUNCTION
Name: fef
Function: (g-h298)/t
&
TAB: t-r
... the command in full is TABULATE_REACTION
Same reaction? /Y/: y
Pressure /100000/: 100000
Low temperature limit /298.15/: 298.15
High temperature limit /2000/: 2000
Step in temperature /100/: 100
Output file /SCREEN/:

O U T P U T F R O M T H E R M O - C A L C
2008. 5.27 16.25.46

Column 6: fef (G-H298 )/T

Reaction: 3H2<G>+N2<G>=2H3N1<G>
H2<GAS>
N2<GAS>
H3N1<GAS>

******************************************************************************
T Delta-Cp Delta-H Delta-S Delta-G fef
(K) (Joule/K) (Joule) (Joule/K) (Joule)
******************************************************************************
298.15 -4.44006E+01 -9.18800E+04 -1.98115E+02 -3.28120E+04 1.98115E+02
300.00 -4.43267E+01 -9.19621E+04 -1.98389E+02 -3.24452E+04 1.98116E+02
400.00 -3.92294E+01 -9.61533E+04 -2.10482E+02 -1.19604E+04 1.99799E+02
500.00 -3.34122E+01 -9.97861E+04 -2.18613E+02 9.52022E+03 2.02800E+02
600.00 -2.77768E+01 -1.02842E+05 -2.24200E+02 3.16779E+04 2.05930E+02
700.00 -2.26324E+01 -1.05358E+05 -2.28088E+02 5.43040E+04 2.08834E+02
800.00 -1.81080E+01 -1.07390E+05 -2.30808E+02 7.72568E+04 2.11421E+02
900.00 -1.41889E+01 -1.09000E+05 -2.32710E+02 1.00438E+05 2.13687E+02
1000.00 -1.08095E+01 -1.10245E+05 -2.34025E+02 1.23779E+05 2.15659E+02
1100.00 -7.77802E+00 -1.11169E+05 -2.34908E+02 1.47229E+05 2.17372E+02
1200.00 -5.07556E+00 -1.11807E+05 -2.35464E+02 1.70750E+05 2.18858E+02
1300.00 -2.93467E+00 -1.12203E+05 -2.35782E+02 1.94314E+05 2.20149E+02
1400.00 -1.19414E+00 -1.12407E+05 -2.35934E+02 2.17901E+05 2.21272E+02
1500.00 2.55400E-01 -1.12452E+05 -2.35966E+02 2.41497E+05 2.22251E+02
1600.00 1.49022E+00 -1.12363E+05 -2.35909E+02 2.65091E+05 2.23107E+02
1700.00 2.56484E+00 -1.12159E+05 -2.35785E+02 2.88676E+05 2.23857E+02
1800.00 3.51909E+00 -1.11854E+05 -2.35611E+02 3.12246E+05 2.24515E+02
1900.00 4.38259E+00 -1.11458E+05 -2.35397E+02 3.35797E+05 2.25093E+02
2000.00 5.17775E+00 -1.10980E+05 -2.35152E+02 3.59325E+05 2.25602E+02
TAB: @?<Hit_return_to_continue>
TAB: t-r
... the command in full is TABULATE_REACTION
Same reaction? /Y/: y
Pressure /100000/: 100000
Low temperature limit /298.15/: 298.15
High temperature limit /2000/: 2000
Step in temperature /100/: 100
Output file /SCREEN/: tcex12a
Grapical output? /Y/: y
Plot column? /2/: 6
O U T P U T F R O M T H E R M O - C A L C
2008. 5.27 16.25.46

Column 6: fef (G-H298 )/T

Reaction: 3H2<G>+N2<G>=2H3N1<G>
H2<GAS>
N2<GAS>
H3N1<GAS>

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

... the command in full is QUICK_EXPERIMENTAL_PLOT

... the command in full is SET_SCALING_STATUS
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: set-title example 12a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: back
TAB:
TAB:
TAB: @@ In the Gibbs-Enery-System we can list the data we use
TAB: go g
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM version 5.2
GES: l-d
... the command in full is LIST_DATA
OUTPUT FILE: /SCREEN/:
OPTIONS?: ?
OPTIONS?

Choose one or several of the following options for output:

* N the output is written as a ’’user’’ database format.
* P the output is written as a MACRO file for future input.
This is useful for creating setup files for assessments.
* S the symbols are suppressed.
* R the references for the parameters are listed
(only for some databases in which references are available)
* L the output is written suitable for a LaTeX preprocessor.

OPTIONS?: rs
1OUTPUT FROM GIBBS ENERGY SYSTEM ON UNIX / KTH DATE 2008- 5-27
FROM DATABASE: SSUB3

ALL DATA IN SI UNITS

FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

0 VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00
1 H 1/2_MOLE_H2(GAS) 1.0079E+00 4.2340E+03 6.5285E+01
2 N 1/2_MOLE_N2(GAS) 1.4007E+01 4.3350E+03 9.5751E+01

SPECIES STOICHIOMETRY
1 H H
2 H2 H2
3 H3N1 H3N1
4 N N
5 N2 N2
6 VA VA

GAS
CONSTITUENTS: H2,H3N1,N2

G(GAS,H2;0)- 2 H298(1/2_MOLE_H2(GAS),H;0) = +F10854T+RTLN(1E-05*P)

REFERENCE: 6138
G(GAS,H3N1;0)- 3 H298(1/2_MOLE_H2(GAS),H;0)-H298(1/2_MOLE_N2(GAS),N;0)
= +F11101T+R*T*LN(1E-05*P)
REFERENCE: 6263
G(GAS,N2;0)- 2 H298(1/2_MOLE_N2(GAS),N;0) = +F12981T+R*T*LN(1E-05*P)
REFERENCE: 7357

LIST_OF_REFERENCES
NUMBER SOURCE
REF6138 H2<G> JANAF THERMOCHEMICAL TABLES SGTE **
HYDROGEN<G>
STANDARD STATE FROM CODATA KEY VALUES. CP FROM JANAF PUB. 3/61
REF6263 H3N1<G> T.C.R.A.S. Class: 2
AMMONIA <GAS>
REF7357 N2<G> JANAF THERMOCHEMICAL TABLES SGTE **
NITROGEN <DIATOMIC GAS>
PUBLISHED BY JANAF AT 09/65

GES: @?<Hit_return_to_continue>
GES: back
TAB:
TAB: @@ Tabulate another reaction ===============================================
TAB: t-r
... the command in full is TABULATE_REACTION
Same reaction? /Y/: n
Reaction: INP+GA=GAP+IN;
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
... the command in full is DEFINE_SPECIES
GA IN1P1 IN
GA1P1 DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

GA1<G> T.C.R.A.S. Class: 1

GALLIUM <GAS>
GA1P1<G> S.G.T.E.
GALLIUM PHOSPHIDE <GAS>
ASSESSED DATA BY C. CHATILLON MARCH 1994. Ga(g) and P2(g)
from T.C.R.A.S.
IN1<G> T.C.R.A.S. Class: 1
IN1P1<G> CHATILLON(1994 March)
ASSESSED DATA BY C. CHATILLON MARCH 1994. In(g) and P2(g)
from T.C.R.A.S.
GA1P1 S.G.T.E.
GALLIUM PHOSPHIDE. Calphad, 18, 2, 177-222 (1994).
GA1 S.G.T.E. **
GALLIUM
Data from SGTE Unary DB , based on 81GLU/GUR (Ivtan Vol. 3)
IN1P1 I. BARIN 3rd. Edition
INDIUM MONOPHOSPHIDE. Data taken from Calphad, 18, 2, 177-222
(1994)
IN1 S.G.T.E. **
INDIUM
Data from SGTE Unary DB
-OK-
Pressure /100000/: 100000
Low temperature limit /298.15/: 298.15
High temperature limit /2000/: 2000
Step in temperature /100/: 100
Output file /tcex12a/: tcex12b
Grapical output? /Y/: Y
Plot column? /2/: 2
O U T P U T F R O M T H E R M O - C A L C
2008. 5.27 16.25.46

Column 6: fef (G-H298 )/T

Reaction: GA+IN1P1=IN+GA1P1
GA stable as GA_S
IN1P1 stable as IN1P1_S
IN stable as IN_S
GA1P1 stable as GA1P1_S

... the command in full is QUICK_EXPERIMENTAL_PLOT

... the command in full is SET_SCALING_STATUS
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: set-title example 12b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: back
TAB:
TAB:
TAB: @@ By default a species in a gas is not included in
TAB: @@ a tabulation, you must specify <GAS> if you want that
TAB: t-r n
... the command in full is TABULATE_REACTION
Reaction: INP<gas>+GA=GAP+IN;
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
... the command in full is DEFINE_SPECIES
GA IN1P1 IN
GA1P1 DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

GA1<G> T.C.R.A.S. Class: 1

GALLIUM <GAS>
GA1P1<G> S.G.T.E.
GALLIUM PHOSPHIDE <GAS>
ASSESSED DATA BY C. CHATILLON MARCH 1994. Ga(g) and P2(g)
from T.C.R.A.S.
IN1<G> T.C.R.A.S. Class: 1
IN1P1<G> CHATILLON(1994 March)
ASSESSED DATA BY C. CHATILLON MARCH 1994. In(g) and P2(g)
from T.C.R.A.S.
GA1P1 S.G.T.E.
GALLIUM PHOSPHIDE. Calphad, 18, 2, 177-222 (1994).
GA1 S.G.T.E. **
GALLIUM
Data from SGTE Unary DB , based on 81GLU/GUR (Ivtan Vol. 3)
IN1P1 I. BARIN 3rd. Edition
INDIUM MONOPHOSPHIDE. Data taken from Calphad, 18, 2, 177-222
(1994)
IN1 S.G.T.E. **
INDIUM
Data from SGTE Unary DB
-OK-
Pressure /100000/: 100000
Low temperature limit /298.15/: 1000
High temperature limit /2000/: 2000
Step in temperature /100/: 100
Output file /tcex12b/:
Grapical output? /Y/: N
O U T P U T F R O M T H E R M O - C A L C
2008. 5.27 16.25.46

Column 6: fef (G-H298 )/T

Reaction: GA+IN1P1<G>=IN+GA1P1
GA stable as GA_L
IN1P1<GAS>
IN1P1<GAS>
IN stable as IN_L
GA1P1 stable as GA1P1_S

******************************************************************************
T Delta-Cp Delta-H Delta-S Delta-G fef
(K) (Joule/K) (Joule) (Joule/K) (Joule)
******************************************************************************
1000.00 1.57503E+01 -4.65760E+05 -1.78780E+02 -2.86980E+05 1.86368E+02
1000.00 1.57503E+01 -4.65760E+05 -1.78780E+02 -2.86980E+05 1.86368E+02
1100.00 1.60263E+01 -4.64172E+05 -1.77266E+02 -2.69179E+05 1.85608E+02
1100.00 1.60263E+01 -4.64172E+05 -1.77266E+02 -2.69179E+05 1.85608E+02
1200.00 1.63030E+01 -4.62555E+05 -1.75860E+02 -2.51523E+05 1.84854E+02
1200.00 1.63030E+01 -4.62555E+05 -1.75860E+02 -2.51523E+05 1.84854E+02
1300.00 1.65828E+01 -4.60911E+05 -1.74544E+02 -2.34004E+05 1.84111E+02
1300.00 1.65828E+01 -4.60911E+05 -1.74544E+02 -2.34004E+05 1.84111E+02
1400.00 1.68674E+01 -4.59238E+05 -1.73305E+02 -2.16612E+05 1.83383E+02
1400.00 1.68674E+01 -4.59238E+05 -1.73305E+02 -2.16612E+05 1.83383E+02
1500.00 1.71578E+01 -4.57537E+05 -1.72131E+02 -1.99341E+05 1.82672E+02
1500.00 1.71578E+01 -4.57537E+05 -1.72131E+02 -1.99341E+05 1.82672E+02
1600.00 1.74548E+01 -4.55807E+05 -1.71014E+02 -1.82184E+05 1.81978E+02
1600.00 1.74548E+01 -4.55807E+05 -1.71014E+02 -1.82184E+05 1.81978E+02
1700.00 1.77582E+01 -4.54046E+05 -1.69947E+02 -1.65136E+05 1.81301E+02
1700.00 1.77582E+01 -4.54046E+05 -1.69947E+02 -1.65136E+05 1.81301E+02
Temperature range exceeded for GA1P1
TAB: @?<Hit_return_to_continue>
TAB: @@ ======================================================================
TAB: @@ You can list substances in the database
TAB: li-sub
... the command in full is LIST_SUBSTANCES
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
... the command in full is DEFINE_SPECIES
AG DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

AG1<G> T.C.R.A.S. Class: 1

SILVER <GAS>
AG1 HULTGREN SELECTED VAL. SGTE **
SILVER
CODATA KEY VALUE.MPT=1234.93K.
--U.D. 30/10/85 .
-OK-
With elements /*/: IN P
Exclusivly with those elements? /Y/:
IN P IN2
IN1P1 P2 P3
P4
TAB: @@ or all substances with Fe
TAB: li-sub
... the command in full is LIST_SUBSTANCES
With elements /*/: FE
Exclusivly with those elements? /Y/: N
FE AL2FE1O4 AS1FE1O4
AS2FE3O8 B1FE1 B1FE2
BR1FE1 BR2FE1 BR3FE1
BR4FE2 BR6FE2 C1FE1O3
C1FE3 C5FE1O5 CA1FE2O4
CA2FE2O5 CD1FE2O4 CL1FE1
CL1FE1O1 CL2FE1 CL3FE1
CL4FE2 CL6FE2 CO1FE2O4
CR2FE1O4 CU1FE1O2 CU1FE1S2
CU1FE2O4 CU2FE2O4 CU5FE1S4
F1FE1 F2FE1 F3FE1
F4FE2 F6FE2 FE1/+1
FE1/-1 FE2 FE1H1
FE1H1O1 FE1H1O2 FE1H2O2
FE1H3O3 FE1H4O6P1 FE1I1
FE1I2 FE1I3 FE1K1O2
FE1K2O2 FE1K4O3 FE1LI1O2
FE1LI5O4 FE1MO1O4 FE1NA1O2
FE.877S1 FE.947O1 FE1O1
FE1O2 FE1O3SI1 FE1O3TI1
FE1O4S1 FE1O4V2 FE1O4W1
FE1O6V2 FE1P1 FE1P2
FE1S1 FE1S2 FE1SE.966
FE1SE1 FE1SI1 FE1SI2
FE1SI2.33 FE1TE.99 FE1TE1
FE1TE2 FE1TI1 FE2H2O4
FE2I4 FE2I6 FE2LI2O4
FE2MG1O4 FE2MN1O4 FE2N1
FE2NB1 FE2NI1O4 FE2O12S3
FE2O3 FE2O4SI1 FE2O4TI1
FE2O4ZN1 FE2P1 FE2TA1
FE2TI1 FE2U1 FE3LI2O5
FE3MO2 FE3O4 FE3P1
FE3W2 FE4N1 FE5LI1O8
TAB:
TAB: @?<Hit_return_to_continue>
TAB: @@ ======================================================================
TAB: @@ You can tabulate data for a substance or phase also, this is equivalent
TAB: @@ with tabels you may find in JANAF for example
TAB: t-sub IN1P1
... the command in full is TABULATE_SUBSTANCE
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
... the command in full is DEFINE_SPECIES
IN1P1 DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

IN1P1<G> CHATILLON(1994 March)

ASSESSED DATA BY C. CHATILLON MARCH 1994. In(g) and P2(g)
from T.C.R.A.S.
IN1P1 I. BARIN 3rd. Edition
INDIUM MONOPHOSPHIDE. Data taken from Calphad, 18, 2, 177-222
(1994)
-OK-
Pressure /100000/: 100000
Low temperature limit /1000/: 300
High temperature limit /2000/: 1300
Step in temperature /100/: 100
Output file /tcex12b/: tcex12c
Grapical output? /Y/: Y
Plot column? /2/: 2
O U T P U T F R O M T H E R M O - C A L C
2008. 5.27 16.25.47

Column 6: fef (G-H298 )/T

Phase : IN1P1_S Pressure : 100000.00

Specie: IN1P1

******************************************************************************
T Cp H S G fef
(K) (Joule/K) (Joule) (Joule/K) (Joule)
******************************************************************************
300.00 4.62734E+01 -7.44015E+04 6.42060E+01 -9.36633E+04 -6.39209E+01
400.00 4.89412E+01 -6.96137E+04 7.79614E+01 -1.00798E+05 -6.57782E+01
500.00 4.97376E+01 -6.46723E+04 8.89845E+01 -1.09165E+05 -6.93552E+01
600.00 5.00615E+01 -5.96811E+04 9.80837E+01 -1.18531E+05 -7.34072E+01
700.00 5.03923E+01 -5.46595E+04 1.05824E+02 -1.28736E+05 -7.74989E+01
800.00 5.09302E+01 -4.95956E+04 1.12585E+02 -1.39664E+05 -8.14708E+01
900.00 5.17709E+01 -4.44633E+04 1.18629E+02 -1.51229E+05 -8.52694E+01
1000.00 5.29647E+01 -3.92297E+04 1.24142E+02 -1.63372E+05 -8.88848E+01
1100.00 5.45403E+01 -3.38577E+04 1.29261E+02 -1.76045E+05 -9.23252E+01
1200.00 5.65148E+01 -2.83083E+04 1.34088E+02 -1.89214E+05 -9.56061E+01
Temperature range exceeded
... the command in full is QUICK_EXPERIMENTAL_PLOT
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST: @?<Hit_return_to_continue>
POST:
POST: set-title example 12c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: back
TAB: @@ ======================================================================
TAB: @@ In order to obtain the partial pressure of a species in
TAB: @@ the gas in its pure condenced state you can enter a reaction
TAB: @@ like this for KOH. The partial pressure is entered as a
TAB: @@ function exp(-G/R/T)
TAB: e-fun
... the command in full is ENTER_FUNCTION
Name: pp
Function: exp(-g/r/t);
TAB:
TAB: tab-r n K1O1H1=K1H1O1<g>
... the command in full is TABULATE_REACTION
&
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
... the command in full is DEFINE_SPECIES
H1K1O1 DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

H1K1O1<G> J. Phys. Chem. Ref. Data

Data taken from JPCRD, 26, 4 1031-1110 (1997)
H1K1O1 J. Phys. Chem. Ref. Data
Data taken from JPCRD, 26, 4 1031-1110 (1997)
-OK-
Pressure /100000/: 100000
Low temperature limit /300/: 300
High temperature limit /1300/: 2000
Step in temperature /100/: 100
Output file /tcex12c/: tcex12d
Grapical output? /Y/: Y
Plot column? /2/: 6
O U T P U T F R O M T H E R M O - C A L C
2008. 5.27 16.25.47

Column 6: pp EXP(-G/R/T )
Reaction: H1K1O1=H1K1O1<G>
H1K1O1 stable as H1K1O1_S
H1K1O1<GAS>

******************************************************************************
T Delta-Cp Delta-H Delta-S Delta-G pp
(K) (Joule/K) (Joule) (Joule/K) (Joule)
******************************************************************************
300.00 -1.97899E+01 1.92543E+05 1.56915E+02 1.45469E+05 4.70147E-26
400.00 -2.31294E+01 1.90409E+05 1.50797E+02 1.30090E+05 1.02900E-17
500.00 -2.73216E+01 1.87890E+05 1.45195E+02 1.15293E+05 9.03075E-13
517. ---- H1K1O1 becomes H1K1O1_S2 ,delta-H = 5600.00
600.00 -2.71797E+01 1.79542E+05 1.29351E+02 1.01932E+05 1.33747E-09
680. ---- H1K1O1 becomes H1K1O1_L ,delta-H = 7900.00
700.00 -3.36564E+01 1.68804E+05 1.13354E+02 8.94566E+04 2.11269E-07
800.00 -3.31914E+01 1.65462E+05 1.08890E+02 7.83499E+04 7.66317E-06
900.00 -3.27453E+01 1.62165E+05 1.05007E+02 6.76592E+04 1.18375E-04
1000.00 -3.22973E+01 1.58913E+05 1.01580E+02 5.73333E+04 1.01226E-03
1100.00 -3.18358E+01 1.55706E+05 9.85231E+01 4.73310E+04 5.65583E-03
1200.00 -3.13536E+01 1.52547E+05 9.57735E+01 3.76185E+04 2.30437E-02
1300.00 -3.08482E+01 1.49436E+05 9.32837E+01 2.81676E+04 7.38312E-02
1400.00 -3.03294E+01 1.46378E+05 9.10171E+01 1.89543E+04 1.96257E-01
1500.00 -2.98854E+01 1.43368E+05 8.89402E+01 9.95788E+03 4.50033E-01
1600.00 -2.94990E+01 1.40399E+05 8.70240E+01 1.16091E+03 9.16434E-01
1700.00 -2.91580E+01 1.37467E+05 8.52461E+01 -7.45152E+03 1.69415E+00
1800.00 -2.88535E+01 1.34567E+05 8.35882E+01 -1.58923E+04 2.89182E+00
1900.00 -2.85787E+01 1.31695E+05 8.20357E+01 -2.41727E+04 4.61888E+00
Temperature range exceeded for H1K1O1

... the command in full is QUICK_EXPERIMENTAL_PLOT

... the command in full is SET_SCALING_STATUS
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: set-title example 12d
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-a-ty y
... the command in full is SET_AXIS_TYPE
AXIS TYPE /LINEAR/: log
POST: set-title example 12e
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: back
TAB: set-inter
... the command in full is SET_INTERACTIVE
TAB: CPU time 2 seconds
THERMO-CALC (2008.05.27:16.25) :example 12a

230

225

220

215

210

Column 6
205

200

195
0 500 1000 1500 2000
Temperature
THERMO-CALC (2008.05.27:16.25) :example 12b

1.5

1.0

0.5

-0.5

-1.0

Column 2
-1.5

-2.0

-2.5

-3.0
0 500 1000 1500 2000
Temperature
THERMO-CALC (2008.05.27:16.25) :example 12c

Column 2
20

0
200 400 600 800 1000 1200 1400
Temperature
THERMO-CALC (2008.05.27:16.25) :example 12d

5.0
4.5
4.0
3.5
3.0
2.5

Column 6
2.0
1.5
1.0
0.5
0
0 500 1000 1500 2000
Temperature
THERMO-CALC (2008.05.27:16.25) :example 12e

103
100
10-3
10-6
10-9
10-12

Column 6
10-15
10-18
10-21
10-24
10-27
0 500 1000 1500 2000
Temperature
13

Calculation
of phase diagram and G curve
using the BINARY module
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Binary Al-Cu phase diagram and G curve
SYS: @@
SYS: set-log ex13,,,
SYS: GO BIN
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED

Simple binary phase diagram calculation module

Database: /TCBIN/: PBIN

Current database: TCS Public Binary Alloys TDB v1

VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
First element: ?
The following assessed systems
AG-CU AL-CU AL-NI AL-TI AL-ZN C-CR C-FE C-MN C-MO C-NB
CO-FE CO-MN CR-N CO-NI CR-FE CU-FE CU-ZN FE-MO FE-O FE-S
FE-V MO-NB MO-W PB-SN C-CO C-MO C-NI C-NB C-SI C-V C-W
CO-CR CR-MO CR-W CU-ZN FE-MN FE-MO FE-N FE-NB FE-W N-V
MO-NB MO-W

First element: AL TI
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/:
... the command in full is REJECT
VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
REINITIATING GES5 .....
... the command in full is DEFINE_ELEMENTS
AL TI DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE TIAL
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE TI3AL
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE AL2TI
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE AL3M_DO22
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE AL11TI5
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

90Din ’Alan Dinsdale, SGTE Data for Pure Elements, NPL Report
DMA(A)195, Rev. August 1990’
91Din ’A.T. Dinsdale, SGTE Data for Pure Elements, CALPHAD, Vol.15,
No.4, pp.317-425, (1991)’
NIG-ALTI ’Nigel Saunders, COST 507 round 1, (1991); Al-Ti’
NIG-ALCU ’Nigel Saunders, COST 507 round 1, (1993); Al-Cu’
DUP-ALNI ’Nathalie Dupin, J Alloy and Compounds, (1997); Al-Ni’
-OK-
... the command in full is SET_AXIS_VARIABLE
The condition X(TI)=.1234 created
... the command in full is SET_AXIS_VARIABLE
The condition T=1319.08 created
... the command in full is SET_REFERENCE_STATE
... the command in full is SET_REFERENCE_STATE
... the command in full is SAVE_WORKSPACES
... the command in full is SET_CONDITION
... the command in full is SET_ALL_START_VALUES
Forcing automatic start values
Automatic start values will be set
... the command in full is COMPUTE_EQUILIBRIUM
... the command in full is COMPUTE_EQUILIBRIUM
Start points provided by database
... the command in full is SAVE_WORKSPACES
Version S mapping is selected

Organizing start points

Generating start point 1

Generating start point 2

Phase region boundary 1 at: 5.740E-01 1.000E+03

** TI3AL
TIAL
*** Buffer saved on file: BINARY.POLY3
Calculated.. 30 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 6.006E-01 3.000E+02

** TI3AL
TIAL
Calculated. 45 equilibria

Phase region boundary 3 at: 5.622E-01 1.384E+03

** HCP_A3
** TI3AL
TIAL

Phase region boundary 4 at: 5.566E-01 1.384E+03

** HCP_A3
TIAL
Calculated. 15 equilibria

:
:
:

Phase region boundary 26 at: 5.477E-01 1.776E+03

** BCC_A2
HCP_A3
Calculated 50 equilibria

Phase region boundary 27 at: 5.233E-01 1.776E+03

LIQUID
** BCC_A2
Calculated 46 equilibria

Phase region boundary 28 at: 6.013E-01 1.384E+03

** HCP_A3
TI3AL
Calculated.. 63 equilibria
Terminating at axis limit.

Phase region boundary 29 at: 5.740E-01 1.000E+03

** TI3AL
TIAL
Calculated. 17 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: BINARY.POLY3
CPU time for maping 5 seconds

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is SET_TIELINE_STATUS

... the command in full is SET_LABEL_CURVE_OPTION
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST: @@ Set some phase labels
POST: ADD
... the command in full is ADD_LABEL_TEXT
Give X coordinate in axis units: .7 1400
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 4191 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: BCC_A2
Text size: /.3400000036/:
POST: ADD
... the command in full is ADD_LABEL_TEXT
Give X coordinate in axis units: .51 400
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 4191 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: TI3AL+TIAL
Text size: /.3400000036/:
POST: @#1Plotformat
POST:
POST: s-p-f ##1,,,,,,,,,,,
POST:
POST: set-title example 13a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ We may plot the activites as well
POST: S-D-A
... the command in full is SET_DIAGRAM_AXIS
AXIS (X, Y OR Z) : X
VARIABLE : AC
FOR COMPONENT : AL
POST: s-l e
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 13b
POST: PLOT
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: S-A-TY X
... the command in full is SET_AXIS_TYPE
AXIS TYPE /LINEAR/: LOG
POST: S-S X N 1E-4 1
... the command in full is SET_SCALING_STATUS
POST: set-title example 13c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Now use inverse of T as y axis
POST: ent fun it=1000/T;
... the command in full is ENTER_SYMBOL
POST: s-d-a y it
... the command in full is SET_DIAGRAM_AXIS
POST: s-s y n .5 1.5
... the command in full is SET_SCALING_STATUS
POST: set-title example 13d
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Now the G curves for the same system
POST: BA
... the command in full is BACK
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
SYS: GO BIN
... the command in full is GOTO_MODULE
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED

Simple binary phase diagram calculation module

Database: /TCBIN/: PBIN

Current database: TCS Public Binary Alloys TDB v1

VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
First element: AL TI
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/: G
Temperature (C): /1000/: 1000
... the command in full is REJECT
VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
REINITIATING GES5 .....
... the command in full is DEFINE_ELEMENTS
AL TI DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE TIAL
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE TI3AL
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE AL2TI
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE AL3M_DO22
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE AL11TI5
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

90Din ’Alan Dinsdale, SGTE Data for Pure Elements, NPL Report
DMA(A)195, Rev. August 1990’
91Din ’A.T. Dinsdale, SGTE Data for Pure Elements, CALPHAD, Vol.15,
No.4, pp.317-425, (1991)’
NIG-ALTI ’Nigel Saunders, COST 507 round 1, (1991); Al-Ti’
NIG-ALCU ’Nigel Saunders, COST 507 round 1, (1993); Al-Cu’
DUP-ALNI ’Nathalie Dupin, J Alloy and Compounds, (1997); Al-Ni’
-OK-
... the command in full is SET_AXIS_VARIABLE
The condition X(TI)=.1234 created
... the command in full is SET_CONDITION
... the command in full is COMPUTE_EQUILIBRIUM
... the command in full is SET_REFERENCE_STATE
... the command in full is SET_REFERENCE_STATE
... the command in full is SAVE_WORKSPACES
... the command in full is SET_ALL_START_VALUES
Forcing automatic start values
Automatic start values will be set
... the command in full is COMPUTE_EQUILIBRIUM
... the command in full is COMPUTE_EQUILIBRIUM
... the command in full is SAVE_WORKSPACES
... the command in full is STEP_WITH_OPTIONS
Phase Region from 0.502463 for:
LIQUID
BCC_A2
FCC_A1
HCP_A3
TI3AL
TIAL

Phase Region from 0.502463 for:

LIQUID
BCC_A2
FCC_A1
HCP_A3
TI3AL
TIAL

Phase Region from 0.320000 for:

AL11TI5

Phase Region from 0.333000 for:

AL2TI

Phase Region from 0.250000 for:

AL3M_DO22

Phase Region from 0.00000 for:

AL3NI2

Phase Region from 0.00000 for:

ALCU_THETA
*** Buffer saved on file *** GCURVE.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

... the command in full is SET_TIELINE_STATUS

... the command in full is SET_LABEL_CURVE_OPTION
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: s-p-f ##1,,,,,,,,,,,
POST:
POST: set-label F
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 13e
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
SYS: set-inter
... the command in full is SET_INTERACTIVE_MODE
SYS: CPU time 11 seconds
THERMO-CALC (2008.05.27:16.26) :example 13a
DATABASE:PBIN
P=1E5, N=1
1800 1:TI3AL
4 9
2:TIAL
1600 3:HCP_A3
4:LIQUID
2 4 3 5:AL11TI5
1400 47 5
54
BCC_A2 6:AL2TI
2 3 7:AL3M_DO22
5 2
8:FCC_A1
1200 56 9:BCC_A2

1000 4
7 39
800 1
3
8
4
2 2 1
600
6
7 6 TI3AL+TIAL
400

TEMPERATURE_CELSIUS
8 7
2
8 7
200
2
0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION TI
THERMO-CALC (2008.05.27:16.26) :example 13b
DATABASE:PBIN
P=1E5, N=1
1800 1:*TI3AL TIAL
17 2:*HCP_A3 TIAL
1600 3:*LIQUID TIAL
4:*AL11TI5 TIAL
15 5:*AL2TI TIAL
3 8 6:*AL2TI AL11TI5
1400 7
2 7:*AL3M_DO22 AL11TI5
8:*LIQUID AL11TI5
1200 64 9:*LIQUID AL3M_DO22
10:*FCC_A1 AL3M_DO22
11:*TIAL AL3M_DO22
1000 12:*TIAL FCC_A1
16 9 13:*FCC_A1 LIQUID
14:*AL3M_DO22 AL2TI
800 15:*LIQUID HCP_A3
13 16:*BCC_A2 HCP_A3
1 17:*BCC_A2 LIQUID
600 18:*HCP_A3 TI3AL
5

400 18

TEMPERATURE_CELSIUS
14 10
12
200
11
0
0 0.2 0.4 0.6 0.8 1.0
ACTIVITY AL
THERMO-CALC (2008.05.27:16.26) :example 13c
DATABASE:PBIN
P=1E5, N=1
1800 1:*TI3AL TIAL
17
2:*HCP_A3 TIAL
1600 3:*LIQUID TIAL
4:*AL11TI5 TIAL
15 5:*AL2TI TIAL
1400 38 6:*AL2TI AL11TI5
2 7 7:*AL3M_DO22 AL11TI5
16 8:*LIQUID AL11TI5
1200 18 64 9:*LIQUID AL3M_DO22
10:*FCC_A1 AL3M_DO22
11:*TIAL AL3M_DO22
1000 12:*TIAL FCC_A1
9 13:*FCC_A1 LIQUID
14:*AL3M_DO22 AL2TI
800 15:*LIQUID HCP_A3
13 16:*BCC_A2 HCP_A3
1 17:*BCC_A2 LIQUID
600 18:*HCP_A3 TI3AL
5

400

TEMPERATURE_CELSIUS
14 10
12
200
11
0
10-4 10-3 10-2 10-1 100
ACTIVITY AL
THERMO-CALC (2008.05.27:16.26) :example 13d
DATABASE:PBIN
P=1E5, N=1
1.5 1:*TI3AL TIAL
2:*HCP_A3 TIAL
1.4 3:*LIQUID TIAL
4:*AL11TI5 TIAL
5:*AL2TI TIAL
1.3 5 6:*AL2TI AL11TI5
7:*AL3M_DO22 AL11TI5
1.2 1 10 8:*LIQUID AL11TI5
9:*LIQUID AL3M_DO22
10:*FCC_A1 AL3M_DO22
1.1 13 13:*FCC_A1 LIQUID
14:*AL3M_DO22 AL2TI
14 15:*LIQUID HCP_A3
1.0
16:*BCC_A2 HCP_A3
17:*BCC_A2 LIQUID
0.9 9 18:*HCP_A3 TI3AL

FUNCTION IT
0.8
18
0.7 16
64
2
3 87
0.6 15

17
0.5
10-4 10-3 10-2 10-1 100
ACTIVITY AL
THERMO-CALC (2008.05.27:16.26) :example 13e
DATABASE:PBIN
P=1E5, N=1, T=1273.15;
10 10 1:X(TI),GMR(LIQUID)
2:X(TI),GMR(BCC_A2)
3:X(TI),GMR(FCC_A1)
5 11 4:X(TI),GMR(HCP_A3)
5:X(TI),GMR(TI3AL)
6:X(TI),GMR(TIAL)
0 7:X(TI),GMR(AL11TI5)
8:X(TI),GMR(AL2TI)
9:X(TI),GMR(AL3M_DO22)
-5 10:X(TI),GMR(AL3NI2)
6 11:X(TI),GMR(ALCU_THETA)
6
-10 54 3
2 5
3 1 4
-15
1 2

Gibbs energy J/mol

-20
9
-25 78
3
10
-30
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION TI
14

Calculation
of heat and heat capacity
variations during solidification
of an Al-Mg-Si alloy
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculation of the variation of the heat and the heat capacity
SYS: @@ during solidification of an Al-Mg-Si alloy
SYS: @@
SYS: set-log ex14,,,,,
SYS: go d
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw PTERN
... the command in full is SWITCH_DATABASE
Current database: TCS Public Ternary Alloys TDB v1

VA DEFINED
TDB_PTERN: d-sys al mg si
... the command in full is DEFINE_SYSTEM
AL MG SI
DEFINED
TDB_PTERN: l-s c
... the command in full is LIST_SYSTEM
LIQUID:L :AL MG SI:
> This is metallic liquid solution phase, with C species
FCC_A1 :AL MG SI:VA:
HCP_A3 :AL MG SI:VA:
DIAMOND_A4 :AL SI:
ALMG_BETA :AL:MG:
ALMG_DZETA :AL:MG:
ALMG_EPSILON :AL:MG:
AL12MG17 :MG:AL MG:AL MG:
MG2SI :MG:SI:
TDB_PTERN: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

POLY version 3.32, Dec 2007

POLY_3: @@ The composition
POLY_3: s-c w(si)=.09,w(mg)=.15,t=1000,p=1e5,n=1
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
W(SI)=9E-2, W(MG)=0.15, T=1000, P=1E5, N=1
DEGREES OF FREEDOM 0
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7891 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: PTERN

Conditions:
W(SI)=9E-2, W(MG)=0.15, T=1000, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 1000.00 K ( 726.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 2.66361E+01
Total Gibbs energy -4.84600E+04, Enthalpy 3.06712E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

AL 7.5026E-01 7.6000E-01 4.6614E-03 -4.4636E+04 SER
MG 1.6439E-01 1.5000E-01 3.1193E-04 -6.7121E+04 SER
SI 8.5357E-02 9.0000E-02 3.8932E-03 -4.6133E+04 SER

LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 2.6636E+01, Volume fraction 0.0000E+00 Mass fractions:
AL 7.60000E-01 MG 1.50000E-01 SI 9.00000E-02
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Set termperature as axis
POLY_3: s-a-v
... the command in full is SET_AXIS_VARIABLE
Axis number: /1/: 1
Condition /NONE/: t
Min value /0/: 500
Max value /1/: 1000
Increment /12.5/: 12.5
POLY_3: save tcex14 y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 1000.00
Global calculation of initial equilibrium ....OK

Phase Region from 1000.00 for:

LIQUID
Global check of adding phase at 9.50336E+02
Calculated 7 equilibria

Phase Region from 950.336 for:

LIQUID
MG2SI
Global test at 8.80000E+02 .... OK
Global check of adding phase at 8.66207E+02
Calculated 12 equilibria

Phase Region from 866.207 for:

LIQUID
FCC_A1
MG2SI
Global check of removing phase at 8.47625E+02
Calculated 5 equilibria

Phase Region from 847.625 for:

FCC_A1
MG2SI
Global test at 7.70000E+02 .... OK
Global check of adding phase at 7.39271E+02
Calculated 14 equilibria

Phase Region from 739.271 for:

DIAMOND_A4
FCC_A1
MG2SI
Global test at 6.60000E+02 .... OK
Global test at 5.60000E+02 .... OK
Terminating at 500.000
Calculated 27 equilibria
*** Buffer saved on file: tcex14.POLY3
POLY_3: POST
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: @@ Plot phase fractions

POST: S-D-A X T
... the command in full is SET_DIAGRAM_AXIS
POST: S-D-A Y NP(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: S-LAB D
... the command in full is SET_LABEL_CURVE_OPTION
POST:
POST: set-title example 14a
POST: PLOT
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Plot the total enthalpy (heat)
POST: S-D-A Y HM
... the command in full is SET_DIAGRAM_AXIS
POST: S-LAB B
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 14b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Plot the heat capacity. This must first be entered as
POST: @@ a function as derivatives cannot be plotted directly.
POST: ENT FUN CP=HM.T;
... the command in full is ENTER_SYMBOL
POST: S-D-A Y CP
... the command in full is SET_DIAGRAM_AXIS
POST: S-S
... the command in full is SET_SCALING_STATUS
AXIS (X, Y OR Z) : Y
AUTOMATIC SCALING (Y OR N) /N/: N
MIN VALUE : 0
MAX VALUE : 140
POST: S-A-T-S
... the command in full is SET_AXIS_TEXT_STATUS
AXIS (X, Y OR Z) : Y
AUTOMATIC AXIS TEXT (Y OR N) /N/: N
AXIS TEXT : HEAT CAPACITY (J/MOL/K)
POST: set-title example 14c
POST: PLOT
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 3 seconds
THERMO-CALC (2008.05.27:16.26) :example 14a
DATABASE:PTERN
W(SI)=9E-2, W(MG)=0.15, P=1E5, N=1;
1
1.0 1:T,NP(LIQUID)
1 2:T,NP(MG2SI)
0.9 3:T,NP(FCC_A1)
4:T,NP(DIAMOND_A4)
0.8 3
3
0.7
0.6
0.5

NP(*)
0.4
0.3
2 2
0.2
2
0.1 2

4 13
0
500 600 700 800 900 1000
T
THERMO-CALC (2008.05.27:16.26) :example 14b
DATABASE:PTERN
W(SI)=9E-2, W(MG)=0.15, P=1E5, N=1;
35 1: LIQUID
2: LIQUID MG2SI
1 3: LIQUID FCC_A1 MG2SI
30 4: FCC_A1 MG2SI
5: DIAMOND_A4 FCC_A1 MG2SI
25 2
3

HM
10
4

5
5
0
103
-5
500 600 700 800 900 1000
T
THERMO-CALC (2008.05.27:16.26) :example 14c
DATABASE:PTERN
W(SI)=9E-2, W(MG)=0.15, P=1E5, N=1;
140 1: LIQUID
2: LIQUID MG2SI
3: LIQUID FCC_A1 MG2SI
120 4: FCC_A1 MG2SI
5: DIAMOND_A4 FCC_A1 MG2SI
3
100

80
2

40
4 1
5

HEAT CAPACITY (J/MOL/K)

0
500 600 700 800 900 1000
T
15

Solidification simulation
of a Cr-Ni alloy
using the SCHEIL module
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ This is an example of a solidification simulation of a Cr-Ni alloy.
SYS: @@ No back diffusion in the solid, i.e. Scheil-Gulliver model.
SYS: @@
SYS: SET-LOG ex15,,,
SYS: GO SCHEIL
... the command in full is GOTO_MODULE

SCHEIL_GULLIVER SIMULATION MODULE VERSION 4.0

...........................................................
. .
. 1. Start new simulation .
. 2. Open old file and plot diagram .
. 3. Open old file and make another simulation .
. .
...........................................................

Select option /1/: 1

THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
Database /TCFE6/: TCFE6
Major element or alloy: cr
Composition input in mass (weight) percent? /Y/: n
Composition will be taken to be in mole percent
1st alloying element: ni 10
2nd alloying element:
Temperature (C) /2000/: 2000
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
... the command in full is DEFINE_ELEMENTS
CR DEFINED
... the command in full is DEFINE_ELEMENTS
NI DEFINED

This database has following phases for the defined system

LIQUID:L BCC_A2 FCC_A1

HCP_A3 SIGMA CHI_A12
LAVES_PHASE_C14 CR3SI NBNI3

Reject phase(s) /NONE/: *

LIQUID:L BCC_A2 FCC_A1
HCP_A3 SIGMA CHI_A12
LAVES_PHASE_C14 CR3SI NBNI3
REJECTED
Restore phase(s):: liq fcc bcc
LIQUID:L FCC_A1 BCC_A2
RESTORED
Restore phase(s): /NONE/:

........................................................

The following phases are retained in this system:

LIQUID:L BCC_A2 FCC_A1

........................................................

OK? /Y/: y
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’
’J. Brillo and I. Egry, Int. J. Thermophysics, 24, pp. 1155-1170’
’A. Dinsdale and T. Chart, MTDS NPL, Unpublished work (1986); CR-NI’
’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89;
Molar volumes’
’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’
-OK-
Should any phase have a miscibility gap check? /N/: n
... the command in full is SET_ALL_START_VALUES
Forcing automatic start values
Automatic start values will be set
Calculated liquidus temperature is 1786.00(C)
Please enter simulation conditions !

Temperature step (C) /1/: 5

Default stop point? /Y/: y
Fast diffusing components: /NONE/: none
Buffer-saving file name /scheil/:
... the command in full is ADD_INITIAL_EQUILIBRIUM
... the command in full is ADVANCED_OPTIONS
... the command in full is STEP_WITH_OPTIONS

Phase Region from 2059.15 for:

LIQUID
Calculated 4 equilibria

Phase Region from 2058.59 for:

LIQUID
BCC_A2
Calculated 35 equilibria

Phase Region from 1897.34 for:

BCC_A2
*** Buffer saved on file: scheil.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is ENTER_SYMBOL

... the command in full is MAKE_EXPERIMENTAL_DATAFI
An EXP file scheil_EQ.EXP
has been created to store the equilibrium solidification results.
... the command in full is READ_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

... the command in full is ADD_INITIAL_EQUILIBRIUM

Phase Region from 2059.15 for:

LIQUID
Calculated 4 equilibria

Phase Region from 2058.59 for:

LIQUID
BCC_A2

Phase Region from 1617.95 for:

LIQUID
BCC_A2
FCC_A1
Calculated 91 equilibria

Phase Region from 1617.95 for:

BCC_A2
FCC_A1
Calculated 3 equilibria
*** Buffer saved on file: scheil.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is APPEND_EXPERIMENTAL_DATA

...........................................................

The following axis variables are available

T --- Temperature in Celsius

NL/BL --- Mole/mass fraction of liquid
NS/BS --- Mole/mass fraction of all solid phases
NS(ph)/BS(ph) --- Mole/mass fraction of a solid phase
W(ph,el) --- Weight fraction of an element in a phase
X(ph,el) --- Mole fraction of an element in a phase
Y(ph,el) --- Site fraction of an element in a phase
NN(ph,el) --- Distribution of an element in a phases
NH/BH --- Heat release and Latent heat per mole/gram
CP/BCP --- Apparent heat capacity per mole/gram
NV/NV(ph) --- Molar volume of the system or a phase
DS/DS(ph) --- Average density of the system or a phase
BT --- Apparent volumetric TEC of the system

"el" and "ph" are name of element and phase, respectively

"*" can be used as a wild character for "el" and "ph"

..........................................................

X-axis Variable: t
Y-axis Variable: nh
POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

Zoom in? /N/: n

Hard copy of the diagram? /N/: n
Save coordinates of curve on text file? /N/: n
... the command in full is APPEND_EXPERIMENTAL_DATA
... the command in full is SET_LABEL_CURVE_OPTION
Any more diagrams? /Y/: n
SYS: set-inter
... the command in full is SET_INTERACTIVE_MODE
SYS:SYS: CPU time 3 seconds
THERMO-CALC (2006.08.31:09.48) :example 15a
DATABASE:TCFE4
X(NI)=XNI, P=1E5, N=1;
1800 1 1: LIQUID
2: LIQUID BCC_A2
1750 3: LIQUID BCC_A2 FCC_A1

1700
1650
1600
2
1550
1500

Temperature, C
1450
1400
1350 3

1300
0 0.2 0.4 0.6 0.8 1.0
Mole Fraction of Solid
THERMO-CALC (2006.08.31:09.50) :example 15b
DATABASE:TCFE4
X(NI)=XNI, P=1E5, N=1;
1
0 1: LIQUID
2: LIQUID BCC_A2
-2 3: LIQUID BCC_A2 FCC_A1

-4
-6
-8
-10
-12
-14
-16 2

Latent Heat Evolution, J/mol

-18 3
3
10
-20
1300 1400 1500 1600 1700 1800
Temperature, C
16

Calculation
of the second order transition line
in the Bcc field of the Al-Fe system
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculation of a second order transition line in Al-Fe
SYS: @@
SYS: SET-LOG ex16,,
SYS: GO D
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: SW SSOL2
... the command in full is SWITCH_DATABASE
Current database: SGTE Alloy Solutions Database v2

VA DEFINED
B2_BCC L12_FCC AL5FE4:
REJECTED
GAS:G AQUEOUS:A WATER:A
REJECTED
TDB_SSOL2: D-SYS AL FE
... the command in full is DEFINE_SYSTEM
AL FE DEFINED
TDB_SSOL2: REJ PH /ALL
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
HCP_A3 CBCC_A12 CUB_A13
FE4N AL13FE4 AL2FE
AL5FE2 TI3AL TIAL
AL3NI2 ALNI_B2 ALCU_THETA
REJECTED
TDB_SSOL2: @@ The BCC phase has B2 ordering in this system
TDB_SSOL2: @@ Note that this is modelled with two sublattices
TDB_SSOL2: @@ with both components in both sublattices
TDB_SSOL2: REST PH LIQ B2 BCC
... the command in full is RESTORE
LIQUID:L B2_BCC BCC_A2
RESTORED
TDB_SSOL2: LI-SYS
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/:
LIQUID:L :AL FE:
> Liquid solution, mainly metallic but also with CaO-SiO2
BCC_A2 :AL FE:VA:
B2_BCC :AL FE:AL FE:VA:
> This is B2, the ordered BCC phase
TDB_SSOL2: GET
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements,

Calphad Vol 15(1991) p 317-425,
also in NPL Report DMA(A)195 Rev. August 1990’
’Marion Seiersten, unpublished work (1989); Al-Fe’
’Alan Dinsdale, SGTE Data for Pure Elements, NPL Report DMA(A)195
September 1989’
UNARY G0 PARAMETERS ARE MISSING
BINARY L0 PARAMETERS ARE MISSING
CHECK THE FILE MISSING.LIS FOR COMPLETE INFO
-OK-
TDB_SSOL2: GO P-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: @@ Set conditions where the B2 phase should be ordered
POLY_3: SET-COND P=1E5,N=1,T=400,X(AL)=.4
... the command in full is SET_CONDITION
POLY_3: COMP-EQ
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1956 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: @@ Use option N in order to see how Al and Fe distribute
POLY_3: @@ on the sublattices
POLY_3: LIST-EQ
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: N
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL2

Conditions:
P=1E5, N=1, T=400, X(AL)=0.4
DEGREES OF FREEDOM 0

Temperature 400.00 K ( 126.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 4.43008E+01
Total Gibbs energy -3.81516E+04, Enthalpy -2.55845E+04, Volume 4.27477E-06

Component Moles W-Fraction Activity Potential Ref.stat

AL 4.0000E-01 2.4362E-01 4.1865E-08 -5.6501E+04 SER
FE 6.0000E-01 7.5638E-01 4.1257E-04 -2.5918E+04 SER

B2_BCC Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 4.4301E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 7.56379E-01 AL 2.43621E-01
Constitution:
Sublattice 1, Number of sites 5.0000E-01
FE 9.99996E-01 AL 4.22881E-06
Sublattice 2, Number of sites 5.0000E-01
AL 7.99996E-01 FE 2.00004E-01
Sublattice 3, Number of sites 3.0000E+00
VA 1.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Change the condition of Al amount to be that the site-fractions
POLY_3: @@ in the two sublattices will have a certain difference. If they
POLY_3: @@ are the same the B2 phase is disordered
POLY_3: SET-COND X(AL)=NONE
... the command in full is SET_CONDITION
POLY_3: SET-COND Y(B2_BCC,FE#1)-Y(B2_BCC,FE#2)=0.1
... the command in full is SET_CONDITION
POLY_3: COMP-EQ
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
26 ITS, CPU TIME USED 0 SECONDS
POLY_3: LIST-EQ
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWNS/:
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL2

Conditions:
P=1E5, N=1, T=400, Y(B2_BCC,FE)-Y(B2_BCC,FE#2)=0.1
DEGREES OF FREEDOM 0

Temperature 400.00 K ( 126.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.36842E+01
Total Gibbs energy -1.86969E+04, Enthalpy -4.69408E+03, Volume 6.59079E-06

Component Moles W-Fraction Activity Potential Ref.stat

AL 7.4926E-02 3.7658E-02 7.3603E-14 -1.0057E+05 SER
FE 9.2507E-01 9.6234E-01 2.6575E-02 -1.2065E+04 SER

B2_BCC Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 5.3684E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 9.62342E-01 AL 3.76578E-02
Constitution:
Sublattice 1, Number of sites 5.0000E-01
FE 9.75074E-01 AL 2.49265E-02
Sublattice 2, Number of sites 5.0000E-01
FE 8.75074E-01 AL 1.24926E-01
Sublattice 3, Number of sites 3.0000E+00
VA 1.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Set the difference smaller. This is as close to the second order
POLY_3: @@ transition as it is possible to be
POLY_3: SET-COND Y(B2_BCC,FE#1)-Y(B2_BCC,FE#2)=1E-4
... the command in full is SET_CONDITION
POLY_3: COMP-EQ
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
14 ITS, CPU TIME USED 0 SECONDS
POLY_3: @@ Now vary the temperature using these conditions
POLY_3: SET-AXIS-VAR 1
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: T
Min value /0/: 400
Max value /1/: 2000
Increment /40/: 10
POLY_3: @@ Always save before STEP or MAP (unless you want to overlay the new
POLY_3: @@ results on some previous results)
POLY_3: SAVE tcex16 Y
... the command in full is SAVE_WORKSPACES
POLY_3: STEP NORMAL
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 400.000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 400.000 for:

B2_BCC
Global test at 4.80000E+02 .... OK
Global test at 5.80000E+02 .... OK
Global test at 6.80000E+02 .... OK
Global test at 7.80000E+02 .... OK
Global test at 8.80000E+02 .... OK
Global test at 9.80000E+02 .... OK
Global test at 1.08000E+03 .... OK
Global test at 1.18000E+03 .... OK
Global test at 1.28000E+03 .... OK
Global test at 1.38000E+03 .... OK
Global test at 1.48000E+03 .... OK
Global test at 1.58000E+03 .... OK
Global check of adding phase at 1.64523E+03
Calculated 127 equilibria

Phase Region from 1645.23 for:

LIQUID
B2_BCC
Global check of removing phase at 1.64523E+03
Calculated 3 equilibria

Phase Region from 1645.23 for:

B2_BCC
Global check of adding phase at 1.64523E+03
Calculated 3 equilibria

Phase Region from 1645.23 for:

LIQUID
B2_BCC
Calculated 3 equilibria
Sorry cannot continue 0 189 1 1.6452267E+03
*** Buffer saved on file: tcex16.POLY3
POLY_3: POST
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: SET-DIA-AXIS X X(B2_BCC,FE)

... the command in full is SET_DIAGRAM_AXIS
POST: SET-DIA-AXIS Y T-K
... the command in full is SET_DIAGRAM_AXIS
POST: SET-SCAL X N 0 1
... the command in full is SET_SCALING_STATUS
POST: SET-SCAL Y N 400 2000
... the command in full is SET_SCALING_STATUS
POST: @#1Plotformat
POST:
POST: s-p-f ##1,,,,,,
POST:
POST: set-title example 16a
POST: PLOT
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Write on file for plotting together with phase diagram
POST: MAKE TCEX16
... the command in full is MAKE_EXPERIMENTAL_DATAFI
FILE EXISTS, OVERWRITE (Y OR N) /N/: Y
POST: BACK
POLY_3: GO D
... the command in full is GOTO_MODULE
TDB_SSOL2: @@ Get data for all phases stable in Al-Fe
TDB_SSOL2: REJ-SYS
... the command in full is REJECT
VA DEFINED
B2_BCC L12_FCC AL5FE4:
REJECTED
GAS:G AQUEOUS:A WATER:A
REJECTED
REINITIATING GES5 .....
TDB_SSOL2: D-SYS AL FE
... the command in full is DEFINE_SYSTEM
AL FE DEFINED
TDB_SSOL2: L-SYS
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENTS/: CONSTITUENT
LIQUID:L :AL FE:
> Liquid solution, mainly metallic but also with CaO-SiO2
FCC_A1 :AL FE:VA:
> This is also the MC(1-x) carbide or nitride
BCC_A2 :AL FE:VA:
HCP_A3 :AL FE:VA:
> This is also the M2C carbide and M2N nitride
CBCC_A12 :AL FE:VA:
> This is also the alpha-Mn phase
CUB_A13 :AL FE:VA:
> This is also the beta-Mn phase
FE4N :FE:VA:
AL13FE4 :AL:FE:AL VA:
AL2FE :AL:FE:
AL5FE2 :AL:FE:
TI3AL :AL:AL:
TIAL :AL:AL:
AL3NI2 :AL:AL:
>This is the ordered HCP phase in Al-Ni
ALNI_B2 :VA:AL:
>This is the B2 phase in Al-Ni
ALCU_THETA :AL:AL:
TDB_SSOL2: REJ PH /ALL
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
HCP_A3 CBCC_A12 CUB_A13
FE4N AL13FE4 AL2FE
AL5FE2 TI3AL TIAL
AL3NI2 ALNI_B2 ALCU_THETA
REJECTED
TDB_SSOL2: REST PH LIQ FCC B2 BCC AL13FE4 AL2FE AL5FE2 AL5FE4
... the command in full is RESTORE
LIQUID:L FCC_A1 B2_BCC
BCC_A2 AL13FE4 AL2FE
AL5FE2 AL5FE4: RESTORED
TDB_SSOL2: GET
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements,

POLY version 3.32, Dec 2007

POLY_3: @@ Calculate an equilibrium where BCC is ordered
POLY_3: S-C T=1300,P=1E5,N=1,X(AL)=.3
... the command in full is SET_CONDITION
POLY_3: C-E
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 2369 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: @@ List the equilibrium. Note that option N gives the
POLY_3: @@ constitution of the BCC phase and this shows that the
POLY_3: @@ site-fractions are different in the two sublattices,
POLY_3: @@ i.e. the BCC is ordered
POLY_3: L-E
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWNS/: N
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL2

Conditions:
T=1300, P=1E5, N=1, X(AL)=0.3
DEGREES OF FREEDOM 0

Temperature 1300.00 K (1026.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 4.71874E+01
Total Gibbs energy -8.63082E+04, Enthalpy 1.26388E+04, Volume 5.19721E-06

Component Moles W-Fraction Activity Potential Ref.stat

AL 3.0000E-01 1.7154E-01 3.1524E-05 -1.1203E+05 SER
FE 7.0000E-01 8.2846E-01 9.4433E-04 -7.5284E+04 SER

B2_BCC Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 4.7187E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 8.28461E-01 AL 1.71539E-01
Constitution:
Sublattice 1, Number of sites 5.0000E-01
FE 8.77450E-01 AL 1.22550E-01
Sublattice 2, Number of sites 5.0000E-01
FE 5.22550E-01 AL 4.77450E-01
Sublattice 3, Number of sites 3.0000E+00
VA 1.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Set axis
POLY_3: S-A-V 1 X(AL)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .025
POLY_3: S-A-V 2 T
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 500
Max value /1/: 2000
Increment /37.5/: 25
POLY_3: SAVE tcex16 Y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

POLY_3: MAP
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Generating start point 1

Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Trying global minimization! 1
Creating a new composition set B2_BCC#2
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24

Phase region boundary 1 at: 8.364E-03 1.237E+03

B2_BCC#1
** FCC_A1
Calculated 20 equilibria

Phase region boundary 2 at: 8.364E-03 1.237E+03

B2_BCC#1
** FCC_A1
Calculated 35 equilibria

Phase region boundary 3 at: 3.562E-01 1.702E+03

** LIQUID
B2_BCC#1
Calculated 49 equilibria

Phase region boundary 4 at: 3.562E-01 1.702E+03

** LIQUID
B2_BCC#1
Calculated. 16 equilibria
Calculated 16 equilibria

:
:
:

Phase region boundary 44 at: 6.423E-01 1.458E+03

LIQUID
** AL5FE4
Calculated. 7 equilibria
Terminating at known equilibrium

Phase region boundary 45 at: 6.423E-01 1.458E+03

LIQUID
** AL5FE4
Calculated. 3 equilibria
Terminating at known equilibrium

Phase region boundary 46 at: 8.763E-01 9.397E+02

LIQUID
** AL13FE4
Calculated. 28 equilibria
Terminating at known equilibrium

Phase region boundary 47 at: 8.763E-01 9.397E+02

LIQUID
** AL13FE4
Calculated. 2 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: tcex16.POLY3
CPU time for maping 14 seconds
POLY_3:
POLY_3: POST
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-p-f ##1,,,,,,,,,,,,,

POST:
POST: S-D-A X M-F FE
... the command in full is SET_DIAGRAM_AXIS
POST: S-D-A Y T
... the command in full is SET_DIAGRAM_AXIS
POST: @@ Append the previous line for the 2nd order transition
POST: A-E-D Y TCEX16
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: set-title example 16b
POST: PLOT
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
The composition set B2_BCC#3 created from the store file
POST:
POST: @?<Hit_return_to_continue>
CPU time 23 seconds
THERMO-CALC (2008.05.27:16.26) :example 16a
DATABASE:SSOL2
P=1E5, N=1, Y(B2_BCC,FE)-Y(B2_BCC,FE#2)=1E-4;
2000

1800

1600

1400

1200

1000

800

TEMPERATURE_KELVIN
600

400
0 0.2 0.4 0.6 0.8 1.0
X(B2_BCC,FE)
THERMO-CALC (2008.05.27:16.27) :example 16b
DATABASE:SSOL2
P=1E5, N=1
2000

1800

1600

1400

T
1200

1000

800

600

400
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION FE
17

Calculation
of pseudo-binary phase diagram
in the CaO-SiO2 system
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculation of the pseudo-binary system CaO-SiO2
SYS: @@ using the ionic database
SYS: @@
SYS: set-log ex17,,,,
SYS: go d
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: @@ This database can be used both for pseudobinary systems like
TDB_TCFE6: @@ the one in this case, CaO-SiO2, or for full ternary systems
TDB_TCFE6: @@ like Ca-Fe-O.
TDB_TCFE6: sw pion
... the command in full is SWITCH_DATABASE
Current database: TCS Public Ionic Solutions TDB v2

VA /- DEFINED
LIQUID:L REJECTED
TDB_PION: @@ Note that /- represent the electon.
TDB_PION: d-sys ca si o
... the command in full is DEFINE_SYSTEM
CA SI O
DEFINED
TDB_PION: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/: CONSTITUENT
GAS:G :O2:
> This is the pure O2 gaseous phase
IONIC_LIQ:Y :CA+2 SI+4:O-2 SIO4-4 VA SIO2:
> Ionic Liquid Solution: using the ionic two-sublattice model
FCC_A1 :CA O SI:VA:
BCC_A2 :CA O SI:VA:
DIAMOND_FCC_A4 :O SI:
OLIVINE :CA+2:CA+2:SI+4:O-2:
HALITE:I :CA+2 VA:O-2:
WOLLASTONITE :CA+2:SI+4:O-2:
PSEUDO_WOLLASTONITE :CA+2:SI+4:O-2:
RANKINITE :CA+2:SI+4:O-2:
HATRURITE :CA+2:SI+4:O-2:
LARNITE :CA+2:SI+4:O-2:
ALPHA_CA2SIO4 :CA+2:SI+4:O-2:
ALPHA_PRIME_CA2SIO4 :CA+2:SI+4:O-2:
QUARTZ :SIO2:
TRIDYMITE :SIO2:
CRISTOBALITE :SIO2:
HCP_A3 :CA SI:VA:
CBCC_A12 :SI:VA:
CUB_A13 :SI:VA:
CA2SI :CA:SI:
CASI :CA:SI:
CASI2 :CA:SI:
CR3SI :SI:SI:
CRSI2 :SI:SI:
TDB_PION: @@ If we want to calculate a pseudobinary system
TDB_PION: @@ we must take away all phases and constituents that make it
TDB_PION: @@ possible for the phase to exist outside the composition line
TDB_PION: @@ from CaO to SiO2.
TDB_PION: @@ This means that for the IONIC_LIQ phase the constituent Va should
TDB_PION: @@ be suspended for systems with no degree of freedom with
TDB_PION: @@ respect to oxygen
TDB_PION: rej const
... the command in full is REJECT
PHASE: ion
SUBLATTICE NUMBER: 2
CONSTITUENT: va
VA IN IONIC_LIQ:Y SUBLATTICE 2 REJECTED
CONSTITUENT:
TDB_PION: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENTS/: CONSTITUENTS
GAS:G :O2:
> This is the pure O2 gaseous phase
IONIC_LIQ:Y :CA+2 SI+4:O-2 SIO4-4 SIO2:
> Ionic Liquid Solution: using the ionic two-sublattice model
FCC_A1 :CA O SI:VA:
BCC_A2 :CA O SI:VA:
DIAMOND_FCC_A4 :O SI:
OLIVINE :CA+2:CA+2:SI+4:O-2:
HALITE:I :CA+2 VA:O-2:
WOLLASTONITE :CA+2:SI+4:O-2:
PSEUDO_WOLLASTONITE :CA+2:SI+4:O-2:
RANKINITE :CA+2:SI+4:O-2:
HATRURITE :CA+2:SI+4:O-2:
LARNITE :CA+2:SI+4:O-2:
ALPHA_CA2SIO4 :CA+2:SI+4:O-2:
ALPHA_PRIME_CA2SIO4 :CA+2:SI+4:O-2:
QUARTZ :SIO2:
TRIDYMITE :SIO2:
CRISTOBALITE :SIO2:
HCP_A3 :CA SI:VA:
CBCC_A12 :SI:VA:
CUB_A13 :SI:VA:
CA2SI :CA:SI:
CASI :CA:SI:
CASI2 :CA:SI:
CR3SI :SI:SI:
CRSI2 :SI:SI:
TDB_PION: @?<Hit_return_to_continue>
TDB_PION: @@ The phase names may seem unfamiliar but this is due to the
TDB_PION: @@ attempt to create a general database. Thus lime (CaO) is
TDB_PION: @@ called HALITE which is the generic phase name for this structure.
TDB_PION: @@ HALITE is also the wudstite phase (FeO) and the periclase phase (MgO)
TDB_PION: @@ Note also that many phases are modelled with sublattices and
TDB_PION: @@ vacancies in order to allow for non-stoichiometry in higher
TDB_PION: @@ order system.
TDB_PION: @@ For simplicity we reject all phases except those we know
TDB_PION: @@ should be stable in this system.
TDB_PION: @@
TDB_PION: rej ph /all
... the command in full is REJECT
GAS:G IONIC_LIQ:Y FCC_A1
BCC_A2 DIAMOND_FCC_A4 OLIVINE
HALITE:I WOLLASTONITE PSEUDO_WOLLASTONITE
RANKINITE HATRURITE LARNITE
ALPHA_CA2SIO4 ALPHA_PRIME_CA2SIO4 QUARTZ
TRIDYMITE CRISTOBALITE HCP_A3
CBCC_A12 CUB_A13 CA2SI
CASI CASI2 CR3SI
CRSI2 REJECTED
TDB_PION: rest ph ion alpha_ca2sio4 alpha_prime crist halite hatru
... the command in full is RESTORE
IONIC_LIQ:Y ALPHA_CA2SIO4 ALPHA_PRIME_CA2SIO4
CRISTOBALITE HALITE:I HATRURITE
RESTORED
TDB_PION: rest ph larn oliv pseudo quartz rank tri wolla
... the command in full is RESTORE
LARNITE OLIVINE PSEUDO_WOLLASTONITE
QUARTZ RANKINITE TRIDYMITE
WOLLASTONITE RESTORED
TDB_PION: @@ To avoid complications we should also reject the Si+4 in the
TDB_PION: @@ first sublattice in the liquid phase. When there is oxygen present
TDB_PION: @@ all Si will form SiO2 or SiO4/-4. The Si+4 ion is needed only
TDB_PION: @@ for the liquid in systems without oxygen.
TDB_PION: rej const ion
... the command in full is REJECT
SUBLATTICE NUMBER: 1
CONSTITUENT: si+4
SI+4 IN IONIC_LIQ:Y SUBLATTICE 1 REJECTED
CONSTITUENT:
TDB_PION: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENTS/:
IONIC_LIQ:Y :CA+2:O-2 SIO4-4 SIO2:
> Ionic Liquid Solution: using the ionic two-sublattice model
OLIVINE :CA+2:CA+2:SI+4:O-2:
HALITE:I :CA+2 VA:O-2:
WOLLASTONITE :CA+2:SI+4:O-2:
PSEUDO_WOLLASTONITE :CA+2:SI+4:O-2:
RANKINITE :CA+2:SI+4:O-2:
HATRURITE :CA+2:SI+4:O-2:
LARNITE :CA+2:SI+4:O-2:
ALPHA_CA2SIO4 :CA+2:SI+4:O-2:
ALPHA_PRIME_CA2SIO4 :CA+2:SI+4:O-2:
QUARTZ :SIO2:
TRIDYMITE :SIO2:
CRISTOBALITE :SIO2:
TDB_PION: @?<Hit_return_to_continue>
TDB_PION:
TDB_PION: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, Private Communication, (liquid and solid Al2O3,CaO,MgO). ’

’M. Hillert, B. Sundman and X. Wang, Calphad, 15 (1991), 53-58,
[Reassessm. CaO-SiO2 (rank, ps, alpha, ion)]. ’
’T.I. Barry (1987): NPL, UK, Unpublished research (liquid and solid SiO2). ’
’M. Hillert, B. Sundman and X. Wang (1990): Metall Trans B, 21B, 303-312
(CaO-SiO2). ’
’W. Huang, M. Hillert and X. Wang (1995): Metall Mater Trans A, 26A, 2293
-231 (CaO-MgO-SiO2). ’
-OK-
TDB_PION:
TDB_PION: @@ There is a miscibility gap in the ionic liquid close to SiO2.
TDB_PION: @@ In this database two composition sets will be created automatically
TDB_PION: @@ and one will have SiO2 as major constituent
TDB_PION:
TDB_PION: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: @@ Define more convenient components than the elements
POLY_3: list-stat
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
CA ENTERED SER
O ENTERED SER
SI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
WOLLASTONITE ENTERED 0.00000000E+00 0.00000000E+00
TRIDYMITE ENTERED 0.00000000E+00 0.00000000E+00
RANKINITE ENTERED 0.00000000E+00 0.00000000E+00
QUARTZ ENTERED 0.00000000E+00 0.00000000E+00
PSEUDO_WOLLASTONITE ENTERED 0.00000000E+00 0.00000000E+00
OLIVINE ENTERED 0.00000000E+00 0.00000000E+00
LARNITE ENTERED 0.00000000E+00 0.00000000E+00
HATRURITE ENTERED 0.00000000E+00 0.00000000E+00
HALITE ENTERED 0.00000000E+00 0.00000000E+00
CRISTOBALITE ENTERED 0.00000000E+00 0.00000000E+00
ALPHA_PRIME_CA2SIO4 ENTERED 0.00000000E+00 0.00000000E+00
ALPHA_CA2SIO4 ENTERED 0.00000000E+00 0.00000000E+00
IONIC_LIQ#3 ENTERED 0.00000000E+00 0.00000000E+00
IONIC_LIQ#2 ENTERED 0.00000000E+00 0.00000000E+00
IONIC_LIQ#1 ENTERED 0.00000000E+00 0.00000000E+00
*** STATUS FOR ALL SPECIES
CA ENTERED O ENTERED SI ENTERED SIO4-4 ENTERED
CA+2 ENTERED O-2 ENTERED SI+4 ENTERED VA ENTERED
CAO ENTERED O2 ENTERED SIO2 ENTERED
POLY_3: def-com cao sio2 o
... the command in full is DEFINE_COMPONENTS
POLY_3: l-st
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
CAO ENTERED SER
SIO2 ENTERED SER
O ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
WOLLASTONITE ENTERED 0.00000000E+00 0.00000000E+00
TRIDYMITE ENTERED 0.00000000E+00 0.00000000E+00
RANKINITE ENTERED 0.00000000E+00 0.00000000E+00
QUARTZ ENTERED 0.00000000E+00 0.00000000E+00
PSEUDO_WOLLASTONITE ENTERED 0.00000000E+00 0.00000000E+00
OLIVINE ENTERED 0.00000000E+00 0.00000000E+00
LARNITE ENTERED 0.00000000E+00 0.00000000E+00
HATRURITE ENTERED 0.00000000E+00 0.00000000E+00
HALITE ENTERED 0.00000000E+00 0.00000000E+00
CRISTOBALITE ENTERED 0.00000000E+00 0.00000000E+00
ALPHA_PRIME_CA2SIO4 ENTERED 0.00000000E+00 0.00000000E+00
ALPHA_CA2SIO4 ENTERED 0.00000000E+00 0.00000000E+00
IONIC_LIQ#3 ENTERED 0.00000000E+00 0.00000000E+00
IONIC_LIQ#2 ENTERED 0.00000000E+00 0.00000000E+00
IONIC_LIQ#1 ENTERED 0.00000000E+00 0.00000000E+00
*** STATUS FOR ALL SPECIES
CA ENTERED O ENTERED SI ENTERED SIO4-4 ENTERED
CA+2 ENTERED O-2 ENTERED SI+4 ENTERED VA ENTERED
CAO ENTERED O2 ENTERED SIO2 ENTERED
POLY_3: @?<Hit_return_to_continue>
POLY_3: s-c t=2000,p=1e5,n=1,w(sio2)=.9
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=2000, P=1E5, N=1, W(SIO2)=0.9
DEGREES OF FREEDOM 1
POLY_3: @@ There is one degree of freedom due to the oxygen. As the oxygen content
POLY_3: @@ is determined by the Ca/Si ration there is no possibility to vary
POLY_3: @@ the oxygen content in this system independently. Thus the
POLY_3: @@ oxygen potential can be set to any value (larger than zero).
POLY_3: s-c ac(o)=1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2021 grid points in 0 s
43 ITS, CPU TIME USED 0 SECONDS
POLY_3:
POLY_3: @@ Option N is used to include information on the
POLY_3: @@ constitution of the phases.
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: n
Output from POLY-3, equilibrium = 1, label A0 , database: PION

Conditions:
T=2000, P=1E5, N=1, W(SIO2)=0.9, AC(O)=1
DEGREES OF FREEDOM 0

Temperature 2000.00 K (1726.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.96571E+01
Total Gibbs energy -1.10541E+06, Enthalpy -7.53274E+05, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

CAO 1.0638E-01 1.0000E-01 6.4224E-25 -9.2632E+05 SER
SIO2 8.9362E-01 9.0000E-01 3.7467E-30 -1.1267E+06 SER
O 0.0000E+00 1.0361E-18 1.0000E+00 0.0000E+00 SER

IONIC_LIQ#2 Status ENTERED Driving force 0.0000E+00

Moles 6.7245E-01, Mass 4.0314E+01, Volume fraction 0.0000E+00 Mass fractions:
SIO2 9.69163E-01 CAO 3.08366E-02 O 0.00000E+00
Constitution:
Sublattice 1, Number of sites 6.8156E-02
CA+2 1.00000E+00
Sublattice 2, Number of sites 2.0000E+00
SIO2 9.82793E-01 SIO4-4 1.68709E-02 O-2 3.36172E-04

IONIC_LIQ#3 Status ENTERED Driving force 0.0000E+00

Moles 3.2755E-01, Mass 1.9343E+01, Volume fraction 0.0000E+00 Mass fractions:
SIO2 7.55851E-01 CAO 2.44149E-01 O 0.00000E+00
Constitution:
Sublattice 1, Number of sites 6.9176E-01
CA+2 1.00000E+00
Sublattice 2, Number of sites 2.0000E+00
SIO2 8.26780E-01 SIO4-4 1.72662E-01 O-2 5.57209E-04
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ The result shows the expected miscibility gap. However, in some
POLY_3: @@ cases the first calculation may fail. In such cases try to simplify the
POLY_3: @@ calculation by suspending all phases but the important ones.
POLY_3: @@ Save the results so far on file
POLY_3: save tcex17 y
... the command in full is SAVE_WORKSPACES
POLY_3: @@ Set the axis
POLY_3: s-a-v 1 w(sio2)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .025
POLY_3: s-a-v 2 t
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 1500
Max value /1/: 3500
Increment /50/: 20
POLY_3: save tcex17 Y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 1.765E-01 1.510E+03

** ALPHA_PRIME_CA2SIO4
HALITE
*** Buffer saved on file: tcex17.POLY3
Calculated.. 2 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 1.765E-01 1.500E+03

** ALPHA_PRIME_CA2SIO4
HALITE
Calculated. 3 equilibria

Phase region boundary 3 at: 1.765E-01 1.525E+03

** ALPHA_PRIME_CA2SIO4
HALITE
** HATRURITE

Phase region boundary 4 at: 1.327E-01 1.525E+03

HALITE
** HATRURITE
Calculated. 46 equilibria

Phase region boundary 5 at: 1.327E-01 2.422E+03

** IONIC_LIQ#3
HALITE
** HATRURITE

Phase region boundary 6 at: 1.433E-01 2.422E+03

** IONIC_LIQ#3
HALITE
Calculated 53 equilibria

Phase region boundary 7 at: 2.736E-01 2.422E+03

** IONIC_LIQ#3
HATRURITE
Calculated. 6 equilibria

Phase region boundary 8 at: 2.928E-01 2.333E+03

** IONIC_LIQ#3
** ALPHA_CA2SIO4
HATRURITE

Phase region boundary 9 at: 3.061E-01 2.333E+03

** ALPHA_CA2SIO4
HATRURITE
Calculated. 33 equilibria

Phase region boundary 10 at: 3.061E-01 1.710E+03

** ALPHA_CA2SIO4
** ALPHA_PRIME_CA2SIO4
HATRURITE

Phase region boundary 11 at: 3.061E-01 1.710E+03

** ALPHA_PRIME_CA2SIO4
HATRURITE
Calculated. 11 equilibria
Terminating at known equilibrium

Phase region boundary 12 at: 3.488E-01 1.710E+03

ALPHA_CA2SIO4
** ALPHA_PRIME_CA2SIO4

+
Terminating at known equilibrium
LINE NOT DELETED! REDUNDANT

Phase region boundary 13 at: 3.322E-01 2.333E+03

IONIC_LIQ#3
** ALPHA_CA2SIO4
Calculated. 55 equilibria

Phase region boundary 14 at: 3.955E-01 1.732E+03

IONIC_LIQ#3
** ALPHA_CA2SIO4
** RANKINITE

Phase region boundary 15 at: 4.293E-01 1.732E+03

IONIC_LIQ#3
** RANKINITE
Calculated. 2 equilibria

Phase region boundary 16 at: 4.309E-01 1.727E+03

IONIC_LIQ#3
** PSEUDO_WOLLASTONITE
** RANKINITE

Phase region boundary 17 at: 4.813E-01 1.727E+03

IONIC_LIQ#3
** PSEUDO_WOLLASTONITE
Calculated. 29 equilibria

Phase region boundary 18 at: 5.740E-01 1.714E+03

IONIC_LIQ#3
** PSEUDO_WOLLASTONITE
** TRIDYMITE

Phase region boundary 19 at: 8.175E-01 1.714E+03

IONIC_LIQ#3
** TRIDYMITE
Calculated. 3 equilibria

Phase region boundary 20 at: 8.222E-01 1.744E+03

IONIC_LIQ#3
** CRISTOBALITE
** TRIDYMITE

Phase region boundary 21 at: 8.222E-01 1.744E+03

IONIC_LIQ#3
** CRISTOBALITE
Calculated. 12 equilibria

Phase region boundary 22 at: 8.695E-01 1.959E+03

** IONIC_LIQ#1
IONIC_LIQ#3
** CRISTOBALITE

Phase region boundary 23 at: 8.574E-01 1.959E+03

** IONIC_LIQ#1
IONIC_LIQ#3
Calculated 29 equilibria

Phase region boundary 24 at: 9.882E-01 1.959E+03

** IONIC_LIQ#1
CRISTOBALITE
Calculated 18 equilibria

Phase region boundary 25 at: 1.000E+00 1.744E+03

** CRISTOBALITE
TRIDYMITE

Phase region boundary 26 at: 7.627E-01 1.714E+03

PSEUDO_WOLLASTONITE
** TRIDYMITE
Calculated.. 12 equilibria
Terminating at axis limit.

Phase region boundary 27 at: 4.671E-01 1.727E+03

** PSEUDO_WOLLASTONITE
RANKINITE
Calculated.. 13 equilibria
Terminating at axis limit.

Phase region boundary 28 at: 3.828E-01 1.732E+03

ALPHA_CA2SIO4
** RANKINITE
Calculated. 3 equilibria

Phase region boundary 29 at: 3.828E-01 1.710E+03

ALPHA_CA2SIO4
** ALPHA_PRIME_CA2SIO4
** RANKINITE

Phase region boundary 30 at: 3.488E-01 1.710E+03

ALPHA_CA2SIO4
** ALPHA_PRIME_CA2SIO4

+++++
++++
+++
++
+
Terminating at known equilibrium
LINE NOT DELETED! REDUNDANT

Phase region boundary 31 at: 3.828E-01 1.710E+03

** ALPHA_PRIME_CA2SIO4
RANKINITE
Calculated.. 12 equilibria
Terminating at axis limit.

Phase region boundary 32 at: 1.765E-01 1.510E+03

** ALPHA_PRIME_CA2SIO4
HALITE
Calculated. 2 equilibria
Terminating at known equilibrium

Phase region boundary 33 at: 1.765E-01 1.510E+03

** ALPHA_PRIME_CA2SIO4
HALITE
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 34 at: 1.765E-01 1.510E+03

** ALPHA_PRIME_CA2SIO4
HALITE
Calculated. 2 equilibria
Terminating at known equilibrium

Phase region boundary 35 at: 1.765E-01 1.510E+03

** ALPHA_PRIME_CA2SIO4
HALITE
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 36 at: 1.765E-01 1.510E+03

** ALPHA_PRIME_CA2SIO4
HALITE
Calculated. 2 equilibria
Terminating at known equilibrium

Phase region boundary 37 at: 7.627E-01 1.510E+03

** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 38 at: 7.627E-01 1.510E+03

** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated. 13 equilibria
Calculated 13 equilibria

Phase region boundary 39 at: 7.627E-01 1.510E+03

** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated. 12 equilibria
Terminating at known equilibrium

Phase region boundary 40 at: 7.627E-01 1.510E+03

** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 41 at: 7.627E-01 1.510E+03

** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated. 13 equilibria
Calculated 13 equilibria

Phase region boundary 42 at: 7.627E-01 1.510E+03

** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated. 12 equilibria
Terminating at known equilibrium

Phase region boundary 43 at: 7.627E-01 1.510E+03

** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 44 at: 7.627E-01 1.510E+03

** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated. 13 equilibria
Calculated 13 equilibria

Phase region boundary 45 at: 7.627E-01 1.510E+03

** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated. 12 equilibria
Terminating at known equilibrium

Phase region boundary 46 at: 1.327E-01 2.170E+03

HALITE
** HATRURITE
Calculated. 34 equilibria
Terminating at known equilibrium

Phase region boundary 47 at: 1.327E-01 2.170E+03

HALITE
** HATRURITE
Calculated. 14 equilibria
Terminating at known equilibrium

Phase region boundary 48 at: 3.724E-01 2.170E+03

IONIC_LIQ#3
** ALPHA_CA2SIO4
Calculated. 23 equilibria
Terminating at known equilibrium

Phase region boundary 49 at: 3.724E-01 2.170E+03

IONIC_LIQ#3
** ALPHA_CA2SIO4
Calculated. 30 equilibria
Terminating at known equilibrium

Phase region boundary 50 at: 9.885E-02 2.830E+03

IONIC_LIQ#3
** HALITE
Calculated. 22 equilibria
Terminating at known equilibrium

Phase region boundary 51 at: 9.885E-02 2.830E+03

IONIC_LIQ#3
** HALITE
Calculated 30 equilibria

Phase region boundary 52 at: 9.885E-02 2.830E+03

IONIC_LIQ#3
** HALITE
Calculated. 22 equilibria
Terminating at known equilibrium

Phase region boundary 53 at: 9.885E-02 2.830E+03

IONIC_LIQ#3
** HALITE
Calculated 30 equilibria

Phase region boundary 54 at: 5.002E-03 3.162E+03

IONIC_LIQ#3
** HALITE
Calculated 9 equilibria

Phase region boundary 55 at: 5.002E-03 3.162E+03

IONIC_LIQ#3
** HALITE
Calculated. 40 equilibria
Terminating at known equilibrium

Phase region boundary 56 at: 3.428E-01 2.392E+03

IONIC_LIQ#3
** ALPHA_CA2SIO4
Calculated. 4 equilibria
Terminating at known equilibrium

Phase region boundary 57 at: 3.428E-01 2.392E+03

IONIC_LIQ#3
** ALPHA_CA2SIO4
Calculated. 55 equilibria
Terminating at known equilibrium

Phase region boundary 58 at: 8.337E-01 1.812E+03

IONIC_LIQ#3
** CRISTOBALITE
Calculated. 5 equilibria
Terminating at known equilibrium

Phase region boundary 59 at: 8.337E-01 1.812E+03

IONIC_LIQ#3
** CRISTOBALITE
Calculated 10 equilibria

Phase region boundary 60 at: 8.337E-01 1.812E+03

IONIC_LIQ#3
** CRISTOBALITE
Calculated. 9 equilibria
Terminating at known equilibrium

Phase region boundary 61 at: 9.950E-01 1.978E+03

IONIC_LIQ#3
** CRISTOBALITE
Calculated 7 equilibria

Phase region boundary 62 at: 9.950E-01 1.978E+03

IONIC_LIQ#3
** CRISTOBALITE
Calculated. 2 equilibria
Terminating at known equilibrium

Phase region boundary 63 at: 9.950E-01 1.978E+03

IONIC_LIQ#3
** CRISTOBALITE
Calculated 20 equilibria
*** BUFFER SAVED ON FILE: tcex17.POLY3
CPU time for maping 12 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x w-p sio2

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t-c
... the command in full is SET_DIAGRAM_AXIS
POST:
POST: set-title example 17a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Indentify the phases with labels
POST: s-lab
... the command in full is SET_LABEL_CURVE_OPTION
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /A/: f
POST: @@ Set font size to smaller to make room for all labels
POST: set-font
CURRENT FONT: Cartographic Roman
SELECT FONTNUMBER /1/:
NEW FONT: Cartographic Roman
FONT SIZE /.3400000036/: .25
POST: set-title example 17b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 14 seconds
THERMO-CALC (2008.05.27:16.27) :example 17a
DATABASE:PION
P=1E5, N=1, AC(O)=1;
3000

2800

2600

2400

2200

2000

1800

1600

TEMPERATURE_CELSIUS
1400

1200
0 20 40 60 80 100
MASS_PERCENT SIO2
THERMO-CALC (2008.05.27:16.27) :example 17b
DATABASE:PION
P=1E5, N=1, AC(O)=1;
3000 1:ALPHA_PRIME_CA2SIO4
4
2
2 2:HALITE
2800 3:HATRURITE
4 4:IONIC_LIQ#3
2 5:ALPHA_CA2SIO4
2600 6:RANKINITE
7:PSEUDO_WOLLASTONITE
8:TRIDYMITE
2400 9:CRISTOBALITE
10:IONIC_LIQ#1
2200 4
3
2000
5 4
4
10
1800 3 9
4
2 3 109
5 4
1600 4
7

TEMPERATURE_CELSIUS
5
1 64 7 4 9
8
1400 1
3
2 1 6
1200
0 20 40 60 80 100
MASS_PERCENT SIO2
18

Calculation
of the A3 temperature
of a steel and the influence
of each alloying element on
this temperature
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ A3 temperature is the temperature where ferrite starts to form from
SYS: @@ austenite. One can easily read A3 from Fe-C phase diagram. But for
SYS: @@ complex multicomponent steels, no simple diagram can be used.
SYS: @@ This example shows how to calculate the A3 temperature of a steel.
SYS: @@ Using the facility in POLY, it is easy to find out the influence
SYS: @@ of each alloying element on A3 temperature. This information is
SYS: @@ useful if one wants to modify the compositions of a steel but keep
SYS: @@ A3 unchanged.
SYS: @@
SYS: set-log ex18,,
SYS: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: def-mat
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
Database /TCFE6/: tcfe6
Major element or alloy: fe
Composition input in mass (weight) percent? /Y/:
1st alloying element: cr 1.5 mn .5 c .3 si .3 nb .1
Next alloying element:
Temperature (C) /1000/: 1100
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
CR DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
NB DEFINED

This database has following phases for the defined system

LIQUID:L BCC_A2 FCC_A1

HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M6C M5C2 M3C2
KSI_CARBIDE Z_PHASE FE4N_LP1
FECN_CHI SIGMA MU_PHASE
CHI_A12 LAVES_PHASE_C14 M3SI
CR3SI FE2SI MSI
M5SI3 NBNI3 AL4C3
FE8SI2C SIC

Reject phase(s) /NONE/: ?

Reject phase(s)

This is a question generated by the database allowing the user to select

the phases. Normally, all phases should be included and the user just
presses <RETURN>.
If a phase is to be rejected, the name of the phase must be supplied.
Several phase names can be specified in one line.

It is possible to reject all phase by giving an asterisk "*". If the

number of phases to be included is much smaller than the total number
of phases, it may be convenient to first reject all phases and then
restore just those that should be included.

Note: This question will be repeated until the user press <RETURN>
after rejected all undesired phases or an asterisk "*".

Reject phase(s) /NONE/: *

LIQUID:L BCC_A2 FCC_A1
HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M6C M5C2 M3C2
KSI_CARBIDE Z_PHASE FE4N_LP1
FECN_CHI SIGMA MU_PHASE
CHI_A12 LAVES_PHASE_C14 M3SI
CR3SI FE2SI MSI
M5SI3 NBNI3 AL4C3
FE8SI2C SIC REJECTED
Restore phase(s):: liq fcc bcc hcp gra cem m23 m7
LIQUID:L FCC_A1 BCC_A2
HCP_A3 GRAPHITE CEMENTITE
M23C6 M7C3 RESTORED
Restore phase(s): /NONE/:

........................................................

The following phases are retained in this system:

LIQUID:L BCC_A2 FCC_A1

HCP_A3 GRAPHITE CEMENTITE
M23C6 M7C3

........................................................

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’J-O. Andersson, Calphad, 11 (1987), 271-276; TRITA 0314; C-CR’
’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C
-FE’
’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’
’B.-J. Lee, estimated parameter 1999’
’J. Grobner, H.L. Lukas and F. Aldinger, Calphad, 20 (1996), 247-254; Si-C
and Al-Si-C’
:
:
:
’K. Frisk, Calphad, 17 (1993), 335-349; Cr-Mn-N’
’P. Gustafson, Metall. Trans. A, 19A (1988), 2547-2554; TRITA-MAC 348,
(1987); C-CR-FE-W’
’C. Qiu, Metall. Trans. A, 24A (1993), 2393-2409; Cr-Fe-Mn-N’
’W. Huang, Z. fur Metallkde., 81 (1990), 397-404; TRITA-MAC 390 (1989);
FE-NB, C-FE-NB’
’P. Villars and L.D. Calvert (1985). Pearson´s handbook of
crystallographic data for intermetallic phases. Metals park, Ohio.
American Society for Metals; Molar volumes’
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 10004 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3:
POLY_3:
POLY_3:
POLY_3: @@ In the TCFE database the number of phases is very large.
POLY_3: @@ It is strongly recommended that one rejects all phases
POLY_3: @@ that one knows should not be stable
POLY_3:
POLY_3: l-e,,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=1373.15, W(CR)=1.5E-2, W(MN)=5E-3, W(C)=3E-3, W(SI)=3E-3, W(NB)=1E-3,
P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 1373.15 K (1100.00 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.50375E+01
Total Gibbs energy -7.21999E+04, Enthalpy 4.05686E+04, Volume 7.32058E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 1.3747E-02 3.0000E-03 1.0740E-02 -5.1763E+04 SER
CR 1.5877E-02 1.5000E-02 1.3123E-04 -1.0205E+05 SER
FE 9.5890E-01 9.7300E-01 2.0390E-03 -7.0732E+04 SER
MN 5.0091E-03 5.0000E-03 4.2846E-06 -1.4112E+05 SER
NB 5.9240E-04 1.0000E-03 1.3310E-07 -1.8076E+05 SER
SI 5.8788E-03 3.0000E-03 1.1131E-08 -2.0909E+05 SER

FCC_A1#1 Status ENTERED Driving force 0.0000E+00

Moles 9.9900E-01, Mass 5.4984E+01, Volume fraction 9.9904E-01 Mass fractions:
FE 9.73932E-01 MN 5.00479E-03 C 2.89608E-03
CR 1.50122E-02 SI 3.00290E-03 NB 1.51584E-04

FCC_A1#2 Status ENTERED Driving force 0.0000E+00

Moles 1.0011E-03, Mass 5.3091E-02, Volume fraction 9.5720E-04 Mass fractions:
NB 8.79676E-01 FE 7.33072E-03 MN 3.71964E-05
C 1.10624E-01 CR 2.33143E-03 SI 1.24275E-09
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Two FCC phases are stable, one with mainly Fe and
POLY_3: @@ one with mainly Nb and C, which is the NbC carbide.
POLY_3: @@ The second fcc is called FCC#2. The digit after # is
POLY_3: @@ called composition set but can be ignored if it is unity.
POLY_3:
POLY_3: li-st
... the command in full is LIST_STATUS
Option /CPS/: CPS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED SER
CR ENTERED SER
FE ENTERED SER
MN ENTERED SER
NB ENTERED SER
SI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1#2 ENTERED 0.00000000E+00 1.00105304E-03
FCC_A1#1 ENTERED 0.00000000E+00 9.98998937E-01
BCC_A2 ENTERED -1.87737409E-02 0.00000000E+00
LIQUID ENTERED -2.07400432E-01 0.00000000E+00
HCP_A3#1 ENTERED -3.23829327E-01 0.00000000E+00
HCP_A3#2 ENTERED -3.23829327E-01 0.00000000E+00
M23C6 ENTERED -3.97577114E-01 0.00000000E+00
CEMENTITE ENTERED -4.57991155E-01 0.00000000E+00
M7C3 ENTERED -6.05087890E-01 0.00000000E+00
GRAPHITE ENTERED -2.50468908E+00 0.00000000E+00
*** STATUS FOR ALL SPECIES
C ENTERED FE ENTERED NB ENTERED VA ENTERED
CR ENTERED MN ENTERED SI ENTERED
POLY_3:
POLY_3: @@ Fcc appears twice on the list above. The HCP phase also has
POLY_3: @@ two composition sets.
POLY_3:
POLY_3: @@ This result looks reasonable, save it on a file
POLY_3: save tcex18 y
... the command in full is SAVE_WORKSPACES
POLY_3:
POLY_3: @@ Now calculate when bcc (ferrite) begins to form
POLY_3: @@ using the COMPUTE-TRANSITION command
POLY_3: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: bcc
You must release one of these conditions
T=1373.15, W(CR)=1.5E-2, W(MN)=5E-3, W(C)=3E-3, W(SI)=3E-3, W(NB)=1E-3,
P=1E5, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: t
Testing POLY result by global minimization procedure
Calculated 10004 grid points in 0 s
To form BCC the condition is set to T=1071.60881565
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ We may expect BCC to form at a lower temperature, because sometimes
POLY_3: @@ a higer temperature is found as there is a delta-ferrite stable
POLY_3: @@ at high temperatures.
POLY_3: @@
POLY_3: @@ Calculate again the equilibrium at lower temperature. You can
POLY_3: @@ do this by just a SET-COND T=... command but then the temperature must
POLY_3: @@ be given in Kelvin. You can use the DEF-MAT command to do this
POLY_3: @@ in Celsius
POLY_3: def-mat
... the command in full is DEFINE_MATERIAL
Same elements as before? /Y/: Y
Mass (weight) percent of C /.3/: .3
Mass (weight) percent of CR /1.5/: 1.5
Mass (weight) percent of MN /.5/: .5
Mass (weight) percent of NB /.1/: .1
Mass (weight) percent of SI /.3/: .3
Temperature (C) /798/: 800
Using global minimization procedure
Calculated 10004 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=1073.15, W(CR)=1.5E-2, W(MN)=5E-3, W(C)=3E-3, W(SI)=3E-3, W(NB)=1E-3,
P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 1073.15 K ( 800.00 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.50375E+01
Total Gibbs energy -4.87895E+04, Enthalpy 3.03117E+04, Volume 7.17692E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 1.3747E-02 3.0000E-03 4.4068E-02 -2.7857E+04 SER
CR 1.5877E-02 1.5000E-02 3.5554E-04 -7.0863E+04 SER
FE 9.5890E-01 9.7300E-01 4.8677E-03 -4.7515E+04 SER
MN 5.0091E-03 5.0000E-03 8.2064E-06 -1.0449E+05 SER
NB 5.9240E-04 1.0000E-03 2.9934E-09 -1.7512E+05 SER
SI 5.8788E-03 3.0000E-03 8.9756E-10 -1.8587E+05 SER

FCC_A1#1 Status ENTERED Driving force 0.0000E+00

Moles 9.9870E-01, Mass 5.4971E+01, Volume fraction 9.9878E-01 Mass fractions:
FE 9.74156E-01 MN 5.00593E-03 C 2.86369E-03
CR 1.49685E-02 SI 3.00361E-03 NB 2.74704E-06

FCC_A1#2 Status ENTERED Driving force 0.0000E+00

Moles 1.2984E-03, Mass 6.6134E-02, Volume fraction 1.2211E-03 Mass fractions:
NB 8.29930E-01 CR 4.11711E-02 MN 7.37925E-05
C 1.16301E-01 FE 1.25236E-02 SI 1.74994E-10
POLY_3:
POLY_3: @@ Try a slightly different COMPUTE-TRANSITION command.
POLY_3: @@ This finds the first phase change in the specified direction.
POLY_3: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: any
You must release one of these conditions
T=1073.15, W(CR)=1.5E-2, W(MN)=5E-3, W(C)=3E-3, W(SI)=3E-3, W(NB)=1E-3,
P=1E5, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: t
Estimated change (with sign) /1/: ?
Estimated change (with sign)

A given varying direction sign and an estimated change of the released

condition, in this case X(FE), must be given here: a negative sign means
at a lower value of the released condition any new phase is to be found,
and a positive sign at a higher value; an estimated change of the released
condition implies where any new phase is expected (but it is only estimated
value, so any value within its reasonable scale would be enough).

For instance, if a combination of -.02 is input, the following message may

come up (after a successful calculation):

To form BCC_A2#1 the condition is set to X(FE)=.493708756187

This calculated value will then be assign as the parameter of that removed
condition, in this case, the X(FE) variable. So the following message will
be shown on the screen, if the LIST_CONDITIONS command is typed:

P=100000, T=800, N=1, X(FE)=4.93708756E-1

DEGREES OF FREEDOM 0

Estimated change (with sign) /1/: -1

Testing POLY result by global minimization procedure
Calculated 10004 grid points in 0 s
To form BCC_A2#1 the condition is set to T=1071.60881565
POLY_3: show t
... the command in full is SHOW_VALUE
T=1071.6088
POLY_3: @@ The transition temperature to form BCC is the same.
POLY_3: @@ If we want it in Celsius enter a function for that.
POLY_3: enter fun tc=t-273;
... the command in full is ENTER_SYMBOL
POLY_3: show tc
... the command in full is SHOW_VALUE
TC=798.60882
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ This is the minimum temperature for hardening because below this
POLY_3: @@ temperature ferrite will form from austenite. Check how a small
POLY_3: @@ change of the composition can change this temperature. We must
POLY_3: @@ then set bcc as fix and release the condition on the temperature.
POLY_3: c-st p bcc=fix 0
... the command in full is CHANGE_STATUS
POLY_3: s-c t=none
... the command in full is SET_CONDITION
POLY_3: @@ The change of the calculated temperature for a small change of
POLY_3: @@ the amount of a component can be calculated as a derivative
POLY_3: @@ using the dot "." between the calculated variable and the condition.
POLY_3: sh t.w(mn)
... the command in full is SHOW_VALUE
T.W(MN)=-2592.1917
POLY_3: sh t.w(cr)
... the command in full is SHOW_VALUE
T.W(CR)=-781.45507
POLY_3: sh t.w(nb)
... the command in full is SHOW_VALUE
T.W(NB)=3005.9537
POLY_3: sh t.w(c)
... the command in full is SHOW_VALUE
T.W(C)=-21796.295
POLY_3: sh t.w(si)
... the command in full is SHOW_VALUE
T.W(SI)=2990.1116
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ A negative value means the temperature will decrease if the
POLY_3: @@ amount is increased. Check for Mn
POLY_3: s-c w(mn)
... the command in full is SET_CONDITION
Value /.005/: .01
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 10004 grid points in 0 s
9 ITS, CPU TIME USED 0 SECONDS
POLY_3: sh t
... the command in full is SHOW_VALUE
T=1058.9661
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ The temperature decreased from 1072 to 1059 i.e. 13 degrees.
POLY_3: @@ According to the derivatives calculated above, one could increase
POLY_3: @@ the temperature with the same amount by increasing the amount of Si
POLY_3: @@ 2592/2990=0.8669 times of the change in Mn i.e. from 0.3 to 0.733 %
POLY_3: s-c w(si)
... the command in full is SET_CONDITION
Value /.003/: .00733
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 10004 grid points in 0 s
10 ITS, CPU TIME USED 1 SECONDS
POLY_3: sh t
... the command in full is SHOW_VALUE
T=1070.73
POLY_3: @@ The facility to calculate these derivatives is a powerful feature
POLY_3: @@ in order to find the best way to obtain a certain property of a material.
POLY_3: set-inter
... the command in full is SET_INTERACTIVE
POLY_3: CPU time 6 seconds
19

Mapping
of univariant equilibria
with the liquid in Al-Cu-Si

Part A. Step-by-step calculation

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw USER tcex19_cost2
... the command in full is SWITCH_DATABASE
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command

VA /- DEFINED
TDB_USER: d-sys
... the command in full is DEFINE_SYSTEM
ELEMENTS: cu al si
CU AL SI
DEFINED
TDB_USER: l-s c
... the command in full is LIST_SYSTEM
LIQUID:L :AL CU SI:
ALCE_AMORPHOUS :AL:
ALCUZN_T :AL:CU VA:
ALCU_DELTA :AL:CU:
ALCU_EPSILON :AL CU:CU:
ALCU_ETA :AL CU:CU:
ALCU_PRIME :AL:CU:
ALCU_THETA :AL:AL CU:
ALCU_ZETA :AL:CU:
ALLI :AL:VA:
ALMO :AL:AL:
ALM_D019 :AL:AL:
ALND_AMORPHOUS :AL:
ALTI :AL:AL:
BCC_A2 :AL CU SI:VA:
BCC_B2 :AL CU SI:AL CU SI:VA:
BCT_A5 :AL:
CBCC_A12 :AL SI:VA:
CR3SI_A15 :SI:AL SI:
CRSI2 :SI:SI:
CU19SI6_ETA :CU:SI:
CU33SI7_DELTA :CU:SI:
CU4SI_EPSILON :CU:SI:
CU56SI11_GAMMA :CU:SI:
CU6Y :CU:CU2:
CUB_A13 :AL SI:VA:
CUB_A15 :SI:AL SI:
DIAMOND_A4 :AL SI:
FCC_A1 :AL CU SI:VA:
GAMMA_D83 :AL:AL CU:CU:
GAMMA_H :AL:AL CU:CU:
HCP_A3 :AL CU SI:VA:
HCP_ZN :AL CU SI:VA:
LAVES_C14 :AL CU:AL CU:
LAVES_C15 :AL CU SI:AL CU SI:
LAVES_C36 :AL CU:AL CU:
SIV3 :SI:SI:
TDB_USER: get
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
Reference REF1 missing
Reference REF1 missing
Reference REF1 missing
FUNCTIONS ....

List of references for assessed data

’COST2 - TCOST507 Light Alloys Database (Version 2.1), provided by TCSAB,

1999/2003. ’
-OK-
TDB_USER: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=1300,p=101325,n=1
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1300, P=1.01325E5, N=1
DEGREES OF FREEDOM 2
POLY_3: s-c x(si)=.25,x(al)=.2
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 16220 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: vwcs
Output from POLY-3, equilibrium = 1, label A0 , database: USER

Conditions:
T=1300, P=1.01325E5, N=1, X(SI)=0.25, X(AL)=0.2
DEGREES OF FREEDOM 0

Temperature 1300.00 K (1026.85 C), Pressure 1.013250E+05

Number of moles of components 1.00000E+00, Mass in grams 4.73680E+01
Total Gibbs energy -8.02595E+04, Enthalpy 3.22931E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

AL 2.0000E-01 1.1393E-01 5.1836E-05 -1.0666E+05 SER
CU 5.5000E-01 7.3785E-01 4.1349E-04 -8.4211E+04 SER
SI 2.5000E-01 1.4823E-01 9.3957E-03 -5.0450E+04 SER

LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 4.7368E+01, Volume fraction 0.0000E+00 Mass fractions:
CU 7.37847E-01 SI 1.48228E-01 AL 1.13925E-01
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ we want to calculate the monovariant lines with liquid. Select
POLY_3: @@ two compositions and the temperature as axis
POLY_3: s-a-v 1 x(al)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .01
POLY_3: s-a-v 2 x(si)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .01
POLY_3: s-a-v 3 t 500 2000 25
... the command in full is SET_AXIS_VARIABLE
POLY_3: @@Set liquid as "present", otherwise all monovariant lines will be calculated.
POLY_3: @@ Previously, this was done by ’SPECIAL_OPTIONS’. In version S, it is
POLY_3: @@ regrouped into ’ADVANCED_OPTIONS’.
POLY_3: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: ?
EQUILIBRIUM_CALCUL OUTPUT_FILE_FOR_SHOW STABILITY_CHECK
GLOBAL_MINIMIZATION PARAEQUILIBRIUM STEP_AND_MAP
LIST_PHASE_ADDITION PHASE_ADDITION T-ZERO TEMPERATURE
MAJOR_CONSTITUENTS PRESENT_PHASE TOGGLE_ALTERNATE_MODE
NEW_COMPOSITION_SET SHOW_FOR_T=
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: liquid
POLY_3:
POLY_3: save tcex19a1 y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version R mapping is selected

Organizing start points

NO INITIAL EQUILIBRIUM ADDED, TRYING TO FIX ONE

Generating start point 1
Generating start point 2

Phase region boundary 1 at: 8.426E-02 2.500E-01 1.182E+03

LIQUID
** BCC_B2
** DIAMOND_A4
*** Buffer saved on file: tcex19a1.POLY3
CALCULATED 35 EQUILIBRIA

Phase region boundary 2 at: 4.045E-01 1.269E-01 9.785E+02

LIQUID
ALCU_EPSILON
** BCC_B2
** DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1

Phase region boundary 2 at: 4.045E-01 1.269E-01 9.785E+02

LIQUID
** ALCU_EPSILON
** BCC_B2
Terminating at diagram limit
CALCULATED 18 EQUILIBRIA

Phase region boundary 2 at: 4.045E-01 1.269E-01 9.785E+02

LIQUID
** ALCU_EPSILON
** DIAMOND_A4
CALCULATED 20 EQUILIBRIA

:
:
:

Phase region boundary 2 at: 8.426E-02 2.500E-01 1.182E+03

LIQUID
** BCC_B2
** DIAMOND_A4
CALCULATED 8 EQUILIBRIA

Phase region boundary 2 at: 3.577E-02 2.616E-01 1.025E+03

LIQUID
** BCC_B2
CU19SI6_ETA
** DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1

Phase region boundary 2 at: 3.577E-02 2.616E-01 1.025E+03

LIQUID
** BCC_B2
** CU19SI6_ETA
Terminating at diagram limit
CALCULATED 12 EQUILIBRIA
Phase region boundary 2 at: 3.577E-02 2.616E-01 1.025E+03
LIQUID
** CU19SI6_ETA
** DIAMOND_A4
Terminating at diagram limit
CALCULATED 9 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: tcex19a1.POLY3
CPU time for maping 2 seconds
POLY_3:
POLY_3: @@ The monovariant line FCC/BCC/LIQ in the Cu corner is not connected,
POLY_3: @@ so add a start point for that. This is different from a MAP with
POLY_3: @@ two axes, where all connected or non-connected lines can be found
POLY_3: @@ automatically.
POLY_3: read tcex19a1
... the command in full is READ_WORKSPACES
POLY_3:
POLY_3: s-c x(al)=.1 x(si)=.1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 16220 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: liq
POLY_3:
POLY_3: map
Version R mapping is selected

Organizing start points

NO INITIAL EQUILIBRIUM ADDED, TRYING TO FIX ONE

Generating start point 1
Generating start point 2

Phase region boundary 1 at: 4.390E-02 1.000E-01 1.285E+03

LIQUID
** BCC_B2
** FCC_A1
Terminating at diagram limit
CALCULATED 18 EQUILIBRIA

Phase region boundary 2 at: 4.390E-02 1.000E-01 1.285E+03

LIQUID
** BCC_B2
** FCC_A1
Terminating at diagram limit
CALCULATED 9 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: tcex19a1.POLY3
CPU time for maping 0 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: @@ we want the liquid compositions only

POST: s-d-a x x(liq,al)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y x(liq,si)
... the command in full is SET_DIAGRAM_AXIS
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: @#1Plotformat
POST:
POST: s-p-f ##1,,,,,,
POST:
POST:
POST: set-title example 19Aa
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Make it triangular and scale the axis
POST: s-d-t
... the command in full is SET_DIAGRAM_TYPE
TRIANGULAR DIAGRAM (Y OR N) /N/: y,,,,,,
POST: s-sc y n 0 1
... the command in full is SET_SCALING_STATUS
POST: s-sc x n 0 1
... the command in full is SET_SCALING_STATUS
POST: @@ Plot the phases stable along the lines
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Take away the phase labels and add
POST: @@ tic marks along the lines (the Z axis)
POST: s-lab n
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-d-a z t-c
... the command in full is SET_DIAGRAM_AXIS
POST: s-sc z n 500 1000
... the command in full is SET_SCALING_STATUS
POST: set-title example 19Ab
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ We will make a new calculation to overlay these monovariant lines
POST: @@ with isothermal calculations
POST: make tcex19a y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: back
POLY_3: read tcex19a1
... the command in full is READ_WORKSPACES
POLY_3:
POLY_3: s-a-v 3
... the command in full is SET_AXIS_VARIABLE
Condition /T/: none
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 16220 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: save tcex19a2 y
... the command in full is SAVE_WORKSPACES
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1300, P=1.01325E5, N=1, X(SI)=0.25, X(AL)=0.2
DEGREES OF FREEDOM 0
POLY_3: s-c x(al)
... the command in full is SET_CONDITION
Value /.2/: .10
POLY_3: @@ One must use ADD to have several start points at different temperatures.
POLY_3: @@ But do not use default direction as that will create a lot of start points.
POLY_3: @@ Increasing the Si content will most certainly make a solid phase stable.
POLY_3: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: liq
POLY_3: add 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add -2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3:
POLY_3: @@ One may have initial equilibria for several different
POLY_3: @@ conditions at the same time. Just the axis variables have
POLY_3: @@ to be the same
POLY_3: @@ To make nice isothermal curves is not easy, one has to try
POLY_3: @@ with several start points to find all curve sections.
POLY_3: s-c t
... the command in full is SET_CONDITION
Value /1300/: 1200
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 16220 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: liq
POLY_3: add 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add -2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3:
POLY_3: s-c t
... the command in full is SET_CONDITION
Value /1200/: 1100
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 16220 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: liq
POLY_3: add 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add -2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3:
POLY_3: @@ This line exists only in Al rich corner
POLY_3: s-c x(al)=.5 x(si)=.1
... the command in full is SET_CONDITION
POLY_3: s-c t
... the command in full is SET_CONDITION
Value /1100/: 1000
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 16220 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: liq
POLY_3: add 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add -2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3:
POLY_3: @@ A start point in the low melting Al corner too
POLY_3: s-c x(al)=.9 x(si)=.01 t=900
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 16220 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: liq
POLY_3: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add -1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3:
POLY_3: map
Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 5.000E-02 6.891E-01

LIQUID
** DIAMOND_A4
Calculated 12 equilibria

Phase region boundary 2 at: 5.000E-02 6.891E-01

LIQUID
** DIAMOND_A4
Calculated 52 equilibria

Phase region boundary 3 at: 1.004E-01 3.055E-02

LIQUID
** FCC_A1
Calculated 21 equilibria

Phase region boundary 4 at: 1.004E-01 3.055E-02

LIQUID
** FCC_A1
Calculated. 5 equilibria

:
:
:

Phase region boundary 36 at: 5.506E-01 5.000E-03

LIQUID
** ALCU_EPSILON
Calculated. 10 equilibria

Phase region boundary 37 at: 4.954E-01 4.888E-02

LIQUID
** ALCU_EPSILON
** DIAMOND_A4

Phase region boundary 38 at: 2.690E-01 5.489E-01

LIQUID
** DIAMOND_A4
Calculated 35 equilibria

Phase region boundary 39 at: 4.954E-01 4.888E-02

LIQUID
** ALCU_EPSILON
Calculated 22 equilibria
*** BUFFER SAVED ON FILE: tcex19a2.POLY3
CPU time for maping 31 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x x(liq,al)

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y x(liq,si)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-ty y,,,,
... the command in full is SET_DIAGRAM_TYPE
POST: s-p-f ##1,,,,,,
POST:
POST:
POST: set-title example 19Ac
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: a-e-d y tcex19a
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: set-title example 19Ad
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: add .1 .4 n 1300 K
... the command in full is ADD_LABEL_TEXT
Text size: /.3999999762/:
POST:
POST: add .1 .3 n 1200 K
... the command in full is ADD_LABEL_TEXT
Text size: /.3999999762/:
POST:
POST: set-title example 19Ae
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
CPU time 42 seconds
THERMO-CALC (2008.05.27:16.28) :example 19Aa
DATABASE:USER
P=1.01325E5, N=1;
0.35 1:*BCC_B2 LIQUID F0 DIAMOND_A4
2:*ALCU_EPSILON LIQUID F0 BCC_B2
3:*ALCU_EPSILON LIQUID F0 DIAMOND_A4
0.30 4:*ALCU_EPSILON LIQUID F0 ALCU_ETA
5:*ALCU_ETA LIQUID F0 DIAMOND_A4
111 6:*ALCU_ETA LIQUID F0 ALCU_THETA
7:*ALCU_THETA LIQUID F0 DIAMOND_A4
0.25 8:*ALCU_THETA LIQUID F0 FCC_A1
10 9:*DIAMOND_A4 LIQUID F0 FCC_A1
10:*BCC_B2 LIQUID F0 CU19SI6_ETA
0.20 11:*CU19SI6_ETA LIQUID F0 DIAMOND_A4
1 12:*BCC_B2 LIQUID F0 FCC_A1

0.15

X(LIQ,SI)
12 3
0.10 5
12 6 79
8
0.05 2

4
0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9
X(LIQ,AL)
THERMO-CALC (2008.05.27:16.28) :example 19Aa
DATABASE:USER
P=1.01325E5, N=1;

1.0 1:*BCC_B2 LIQUID F0 DIAMOND_A4

2:*ALCU_EPSILON LIQUID F0 BCC_B2
0.9 3:*ALCU_EPSILON LIQUID F0 DIAMOND_A4
4:*ALCU_EPSILON LIQUID F0 ALCU_ETA
0.8 5:*ALCU_ETA LIQUID F0 DIAMOND_A4
6:*ALCU_ETA LIQUID F0 ALCU_THETA
0.7 7:*ALCU_THETA LIQUID F0 DIAMOND_A4
8:*ALCU_THETA LIQUID F0 FCC_A1
9:*DIAMOND_A4 LIQUID F0 FCC_A1

)
0.6
10:*BCC_B2 LIQUID F0 CU19SI6_ETA

, SI
11:*CU19SI6_ETA LIQUID F0 DIAMOND_A4

Q
0.5 12:*BCC_B2 LIQUID F0 FCC_A1

LI
X(
0.4
0.3 11
1
10
0.2 1
12
12
3 5
0.1 6 79
8
2
4
0
0 0.2 0.4 0.6 0.8 1.0
X(LIQ,AL)
THERMO-CALC (2008.05.27:16.28) :example 19Ab
DATABASE:USER
Z-AXIS = 500.0 + 50.00 * Z

1.0
0.9
0.8
0.7

)
0.6

, SI
Q
0.5

LI
X(
0.4
6
0.3

76
6
0.2 6
5

4
3
1

910
1

0.1 5 2
7
0
0 0.2 0.4 0.6 0.8 1.0
X(LIQ,AL)
THERMO-CALC (2008.05.27:16.29) :example 19Ac
DATABASE:USER
T=1300, P=1.01325E5, N=1;

1.0
0.9
0.8
0.7

)
0.6

, SI
Q
0.5

LI
X(
0.4
0.3
0.2
0.1
0
0 0.2 0.4 0.6 0.8 1.0
X(LIQ,AL)
THERMO-CALC (2008.05.27:16.29) :example 19Ad
DATABASE:USER
T=1300, P=1.01325E5, N=1;

1.0
0.9
0.8
0.7

)
0.6

, SI
Q
0.5

LI
X(
0.4
0.3
0.2
0.1
0
0 0.2 0.4 0.6 0.8 1.0
X(LIQ,AL)
THERMO-CALC (2008.05.27:16.29) :example 19Ae
DATABASE:USER
T=1300, P=1.01325E5, N=1;

1.0
0.9
0.8
0.7

)
0.6

, SI
Q
0.5

LI
1300 K

X(
0.4
0.3 1200 K
0.2
0.1
0
0 0.2 0.4 0.6 0.8 1.0
X(LIQ,AL)
19

Mapping
of univariant equilibria
with the liquid in Al-Cu-Si

Part B. Using TERNARY module

Quick ternary phase diagram calculation module

THERMODYNAMIC DATABASE module running on UNIX / KTH

Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
Current database: TCS Public Ternary Alloys TDB v1

VA DEFINED
Database: /PTERN/: user
FILENAME: tcex19_cost2.TDB
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command

VA /- DEFINED
First element: al cu si
Phase Diagram, Monovariants, or Liquidus Surface: /Phase_Diagram/: L
Min temperature, C /25/: 25
Max temperature, C /2500/: 2500
Temperature interval /100/: 100
Global minimization on: /N/: N
VA /- DEFINED
REINITIATING GES5 .....
AL CU SI
DEFINED
*** GAS INPUT IGNORED

**********************************************************
* WARNING: This database has no list of assessed systems *
* The diagram may be wrong. *
**********************************************************

Quit? /Y/: N
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
Reference REF1 missing
Reference REF1 missing
Reference REF1 missing
FUNCTIONS ....

List of references for assessed data

’COST2 - TCOST507 Light Alloys Database (Version 2.1), provided by TCSAB,

1999/2003. ’
-OK-
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
T = 1673.15 K
Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Generating start point 1

Generating start point 2

Phase region boundary 1 at: 7.327E-03 9.853E-01

LIQUID
** DIAMOND_A4
*** Buffer saved on file: MONOVAR.POLY3
Calculated 15 equilibria

Phase region boundary 2 at: 7.327E-03 9.853E-01

LIQUID
** DIAMOND_A4
Calculated 15 equilibria
*** BUFFER SAVED ON FILE: MONOVAR.POLY3
CPU time for maping 1 seconds
T = 1573.15 K

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Generating start point 1

Generating start point 2

Phase region boundary 1 at: 7.453E-02 8.883E-01

LIQUID
** DIAMOND_A4
Calculated 23 equilibria

Phase region boundary 2 at: 7.453E-02 8.883E-01

LIQUID
** DIAMOND_A4
Calculated 25 equilibria
*** BUFFER SAVED ON FILE: MONOVAR.POLY3
CPU time for maping 1 seconds
T = 1473.15 K

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Generating start point 1

Generating start point 2

:
:
:

Phase region boundary 56 at: 3.646E-02 1.803E-02

LIQUID
** FCC_A1
Calculated 15 equilibria

Phase region boundary 57 at: 3.646E-02 1.803E-02

LIQUID
** FCC_A1
Calculated 33 equilibria

Phase region boundary 58 at: 4.151E-01 5.493E-03

LIQUID
** ALCU_ETA
Calculated 8 equilibria

Phase region boundary 59 at: 4.151E-01 5.493E-03

LIQUID
** ALCU_ETA
Calculated. 6 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: MONOVAR.POLY3
CPU time for maping 24 seconds

INVARIANT REACTIONS:

E 1: 751.65 C: LIQUID -> BCC_B2 + CU19SI6 + DIAMOND

U 1: 705.34 C: LIQUID + BCC_B2 -> ALCU_EPS + DIAMOND
U 2: 594.68 C: LIQUID + ALCU_EPS -> ALCU_ETA + DIAMOND
U 3: 555.98 C: LIQUID + ALCU_ETA -> ALCU_THE + DIAMOND
E 2: 512.07 C: LIQUID -> ALCU_THE + DIAMOND + FCC_A1

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST:
POST: s-d-a x x(liq,al)
... the command in full is SET_DIAGRAM_AXIS
POST: @#1Plotformat
POST:
POST: s-p-f ##1,,,,,,
POST:
POST: set-title example 19B
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:SYS: CPU time 77 seconds
THERMO-CALC (2008.05.27:16.31) :example 19B
DATABASE:USER
Z-AXIS = 500.0 + 100.0 * Z INVARIANT REACTIONS:
E1: 751.65 C: LIQUID -> BCC_B2 + CU19SI6 + DIAM
U1: 705.34 C: LIQUID + BCC_B2 -> ALCU_EPS + DI
1.0 U2: 594.68 C: LIQUID + ALCU_EPS -> ALCU_ETA +
U3: 555.98 C: LIQUID + ALCU_ETA -> ALCU_THE +
0.9 E2: 512.07 C: LIQUID -> ALCU_THE + DIAMOND +

0.8
0.7

)
0.6

, SI
Q
0.5

LI
X(
0.4
3
0.3

3
3
0.2 3

2
0.1 5 1 1
3

5
0
0 0.2 0.4 0.6 0.8 1.0
X(LIQ,AL)
20

Calculation
of adiabatic decompression
in a geological system
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Example showing how to calculate an adiabatic decompression
SYS: @@ using the geochemical database
SYS: @@
SYS: set-log ex20,,
SYS: go d
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw pgeo
... the command in full is SWITCH_DATABASE
Current database: Saxena Pure Minerals Database v1

O VA DEFINED
STEAM OXYGEN HYDROGEN
REJECTED
CARBON_MONOXIDE CARBON_DIOXIDE METHANE
REJECTED
TDB_PGEO: d-sys mg si
... the command in full is DEFINE_SYSTEM
MG SI DEFINED
TDB_PGEO: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/:
GAS:G :O2:
> Gaseous Mixture with C-H-O species, using ideal gas model
A_QUARTZ :SI1O2:
B_QUARTZ :SI1O2:
CRISTOBALITE :SI1O2:
TRIDYMITE :SI1O2:
COESITE :SI1O2:
STISHOVITE :SI1O2:
PERICLASE :MG1O1:
FORSTERITE :SI1MG2O4:
BETA_FORSTERITE :SI1MG2O4:
GAMMA_FORSTERITE :SI1MG2O4:
ILMENITE_MG :SI1MG1O3:
MG_PEROVSKITE :SI1MG1O3:
CLINOENSTATITE :SI1MG1O3:
ORTHOENSTATITE :SI1MG1O3:
PROTOENSTATITE :SI1MG1O3:
CLINOENSTHP :SI1MG1O3:
GARNET_MG :SI1MG1O3:
TDB_PGEO: rej ph gas proto
... the command in full is REJECT
GAS:G PROTOENSTATITE REJECTED
TDB_PGEO: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
-OK-
TDB_PGEO: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: @@ We define more convenient components
POLY_3: def-com mgo o sio2
... the command in full is DEFINE_COMPONENTS
POLY_3: l-st
... the command in full is LIST_STATUS
Option /CPS/: CPS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
MGO ENTERED SER
O ENTERED SER
SIO2 ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
TRIDYMITE ENTERED 0.00000000E+00 0.00000000E+00
STISHOVITE ENTERED 0.00000000E+00 0.00000000E+00
PERICLASE ENTERED 0.00000000E+00 0.00000000E+00
ORTHOENSTATITE ENTERED 0.00000000E+00 0.00000000E+00
MG_PEROVSKITE ENTERED 0.00000000E+00 0.00000000E+00
ILMENITE_MG ENTERED 0.00000000E+00 0.00000000E+00
GARNET_MG ENTERED 0.00000000E+00 0.00000000E+00
GAMMA_FORSTERITE ENTERED 0.00000000E+00 0.00000000E+00
FORSTERITE ENTERED 0.00000000E+00 0.00000000E+00
CRISTOBALITE ENTERED 0.00000000E+00 0.00000000E+00
COESITE ENTERED 0.00000000E+00 0.00000000E+00
CLINOENSTHP ENTERED 0.00000000E+00 0.00000000E+00
CLINOENSTATITE ENTERED 0.00000000E+00 0.00000000E+00
B_QUARTZ ENTERED 0.00000000E+00 0.00000000E+00
BETA_FORSTERITE ENTERED 0.00000000E+00 0.00000000E+00
A_QUARTZ ENTERED 0.00000000E+00 0.00000000E+00
*** STATUS FOR ALL SPECIES
MG ENTERED O ENTERED SI1MG1O3 ENTERED SIO2 ENTERED
MG1O1 ENTERED O2 ENTERED SI1MG2O4 ENTERED VA ENTERED
MGO ENTERED SI ENTERED SI1O2 ENTERED
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ and specify a composition assumed to be
POLY_3: @@ present in the earth mantle
POLY_3: s-i-a n(mgo)=80
... the command in full is SET_INPUT_AMOUNTS
POLY_3: s-i-a n(si1mg1o3)=100
... the command in full is SET_INPUT_AMOUNTS
POLY_3: l-c
... the command in full is LIST_CONDITIONS
N(MGO)=180, N(SIO2)=100
DEGREES OF FREEDOM 3
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ There is an error if mgsio3 is used instead of the defined si1mg1o3,
POLY_3: @@ since mgsio3 is not defined as a species.
POLY_3: s-c t=2200,p=2e10
... the command in full is SET_CONDITION
POLY_3: save tcex20 y
... the command in full is SAVE_WORKSPACES
POLY_3: @@ We have no degree of freedom with respect
POLY_3: @@ to oxygen so set its activity to unity (or
POLY_3: @@ any positive number)
POLY_3: s-c ac(o)=1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 16 grid points in 0 s
31 ITS, CPU TIME USED 0 SECONDS
POLY_3: save tcex20 y
... the command in full is SAVE_WORKSPACES
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
GARNET_MG ENTERED 0.00000000E+00 4.00000000E+01
BETA_FORSTERITE ENTERED 0.00000000E+00 2.40000000E+02
GAMMA_FORSTERITE ENTERED -5.94672975E-03 0.00000000E+00
MG_PEROVSKITE ENTERED -2.55835159E-02 0.00000000E+00
ILMENITE_MG ENTERED -4.82844546E-02 0.00000000E+00
PERICLASE ENTERED -9.57514325E-02 0.00000000E+00
CLINOENSTHP ENTERED -1.54163155E-01 0.00000000E+00
ORTHOENSTATITE ENTERED -2.19745018E-01 0.00000000E+00
CLINOENSTATITE ENTERED -2.39436864E-01 0.00000000E+00
FORSTERITE ENTERED -2.41718999E-01 0.00000000E+00
STISHOVITE ENTERED -3.05398375E-01 0.00000000E+00
COESITE ENTERED -3.77531570E+00 0.00000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -7.84
A_QUARTZ B_QUARTZ TRIDYMITE CRISTOBALITE
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: X
Output from POLY-3, equilibrium = 1, label A0 , database: PGEO

Conditions:
N(MGO)=180, N(SIO2)=100, T=2200, P=2E10, AC(O)=1
DEGREES OF FREEDOM 0

Temperature 2200.00 K (1926.85 C), Pressure 2.000000E+10

Number of moles of components 2.80000E+02, Mass in grams 1.32632E+04
Total Gibbs energy -1.80863E+08, Enthalpy -9.91578E+07, Volume 3.55512E-03

Component Moles M-Fraction Activity Potential Ref.stat

MGO 1.8000E+02 6.4286E-01 7.6674E-14 -5.5240E+05 SER
O 0.0000E+00 0.0000E+00 1.0000E+00 0.0000E+00 SER
SIO2 1.0000E+02 3.5714E-01 4.6393E-20 -8.1430E+05 SER

BETA_FORSTERITE Status ENTERED Driving force 0.0000E+00

Moles 2.4000E+02, Mass 1.1255E+04, Volume fraction 8.5320E-01 Mole fractions:
MGO 6.66667E-01 SIO2 3.33333E-01 O 0.00000E+00

GARNET_MG Status ENTERED Driving force 0.0000E+00

Moles 4.0000E+01, Mass 2.0078E+03, Volume fraction 1.4680E-01 Mole fractions:
MGO 5.00000E-01 SIO2 5.00000E-01 O 0.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: ent fun dens=1e-3*bm/vm;
... the command in full is ENTER_SYMBOL
POLY_3: sh dens
... the command in full is SHOW_VALUE
DENS=3730.7358
POLY_3: @@ We have now found the equilibrium at this
POLY_3: @@ pressure. Now assume this system is decompressed
POLY_3: @@ adiabatically. What will the new temperature become?
POLY_3: s-c h
... the command in full is SET_CONDITION
Value /-99157833.21/:
POLY_3: s-c t
... the command in full is SET_CONDITION
Value /2200/: none
POLY_3: l-c
... the command in full is LIST_CONDITIONS
N(MGO)=180, N(SIO2)=100, P=2E10, AC(O)=1, H=-9.91578E7
DEGREES OF FREEDOM 0
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Now t is independent, calculate the equilibrium and get t
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 16 grid points in 0 s
6 ITS, CPU TIME USED 0 SECONDS
POLY_3: sh t
... the command in full is SHOW_VALUE
T=2200.
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ No big surprise! the same temperature. Now change pressure
POLY_3: s-c p
... the command in full is SET_CONDITION
Value /2E+10/: 150e8
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 16 grid points in 0 s
17 ITS, CPU TIME USED 0 SECONDS
POLY_3: sh t
... the command in full is SHOW_VALUE
T=2977.6276
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ We will also have a new density and another set of
POLY_3: @@ stable phases.
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VXCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: PGEO

Conditions:
N(MGO)=180, N(SIO2)=100, P=1.5E10, AC(O)=1, H=-9.91578E7
DEGREES OF FREEDOM 0

Temperature 2977.63 K (2704.48 C), Pressure 1.500000E+10

Number of moles of components 2.80000E+02, Mass in grams 1.32632E+04
Total Gibbs energy -2.30661E+08, Enthalpy -9.91578E+07, Volume 3.59115E-03

Component Moles M-Fraction Activity Potential Ref.stat

MGO 1.8000E+02 6.4286E-01 4.6875E-13 -7.0283E+05 SER
O 0.0000E+00 0.0000E+00 1.0000E+00 0.0000E+00 SER
SIO2 1.0000E+02 3.5714E-01 5.3688E-19 -1.0415E+06 SER

GARNET_MG Status ENTERED Driving force 0.0000E+00

Moles 2.0000E+02, Mass 1.0039E+04, Volume fraction 7.4847E-01 Mole fractions:
MGO 5.00000E-01 SIO2 5.00000E-01 O 0.00000E+00

PERICLASE Status ENTERED Driving force 0.0000E+00

Moles 8.0000E+01, Mass 3.2244E+03, Volume fraction 2.5153E-01 Mole fractions:
MGO 1.00000E+00 SIO2 0.00000E+00 O 0.00000E+00
POLY_3: sh dens
... the command in full is SHOW_VALUE
DENS=3693.3029
POLY_3: sh v
... the command in full is SHOW_VALUE
V=3.5911547E-3
POLY_3: sh vm
... the command in full is SHOW_VALUE
VM=1.2825553E-5
POLY_3:
POLY_3:@?
POLY_3: set-inter
... the command in full is SET_INTERACTIVE
POLY_3: CPU time 1 seconds
21

Calculation
with a user defined database
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Show the use of your own database
SYS: @@ Calculate a ternary isotherm in Fe-Cr-Ni with a user database
SYS: @@
SYS: set-log ex21,,,
SYS: go d
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw user tcex21
... the command in full is SWITCH_DATABASE
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command

VA DEFINED
TDB_USER: def-sys *
... the command in full is DEFINE_SYSTEM
/- VA CR
FE NI DEFINED
TDB_USER: li-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/:
LIQUID:L :CR FE NI:
BCC_A2 :CR FE NI:VA:
FCC_A1 :CR FE NI:VA:
HCP_A3 :CR FE NI:VA:
SIGMA :FE NI:CR:CR FE NI:
TDB_USER: @?<Hit_return_to_continue>
TDB_USER: get
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A.T. Dinsdale, SGTE Data for Pure Elements, Calphad 15(1991)4, p 317-425; ’
’J.O. Andersson, B. Sundman, Calphad 11(1987)1 p 83-92 TRITA-MAC 270
(1986); Cr-Fe’
’Byeong-Joo Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’Byeong-Joo Lee, Calphad 16(1992)2, p 121-149; carbides’
’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); Fe-Ni’
’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); Cr-Ni’
’A.F. Guillermet, Z. Metallkde. 79(1988)8 p 524-536, TRITA-MAC 362 (1988);
C-Co-Ni, C-Co-Fe-Ni’
’K. Frisk, Metall. Trans. 21A (1990)9 p 2477-2488, Cr-Fe-N’
’Unassessed parameter, linear combination of unary data.’
’P. Gustafson, Calphad 12(1987)3 p 277-292, Cr-Ni-W ’
-OK-
TDB_USER: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: @@ With 3 components we must set 5 conditions
POLY_3: s-c t=1073 p=1e5 n=1 x(cr)=.2 x(ni)=.2
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1073, P=1E5, N=1, X(CR)=0.2, X(NI)=0.2
DEGREES OF FREEDOM 0
POLY_3:
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 9315 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: USER

Conditions:
T=1073, P=1E5, N=1, X(CR)=0.2, X(NI)=0.2
DEGREES OF FREEDOM 0

Temperature 1073.00 K ( 799.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.56454E+01
Total Gibbs energy -5.39559E+04, Enthalpy 3.01555E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

CR 2.0000E-01 1.8688E-01 5.8626E-03 -4.5849E+04 SER
FE 6.0000E-01 6.0217E-01 3.1002E-03 -5.1533E+04 SER
NI 2.0000E-01 2.1094E-01 4.2164E-04 -6.9332E+04 SER

FCC_A1 Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 5.5645E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 6.02174E-01 NI 2.10943E-01 CR 1.86883E-01
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Define axis
POLY_3: s-a-v 1 x(cr) 0 1,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 x(ni) 0 1,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: save tcex21 y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9

Organizing start points

Using ADDED start equilibria

Generating start point 1

Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
ERROR 1611 when calculating equilibrium
ERROR 1611 when calculating equilibrium
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18

Phase region boundary 1 at: 3.521E-02 1.510E-02

BCC_A2
** FCC_A1
*** Buffer saved on file: tcex21.POLY3
Calculated. 20 equilibria

Phase region boundary 2 at: 2.615E-01 6.190E-02

BCC_A2
** FCC_A1
** SIGMA

Phase region boundary 3 at: 3.723E-01 3.566E-02

BCC_A2
** SIGMA
Calculated 21 equilibria

Phase region boundary 4 at: 3.168E-01 6.107E-02

FCC_A1
** SIGMA
Calculated. 20 equilibria

:
:
:

Phase region boundary 22 at: 6.363E-01 2.710E-01

** BCC_A2
FCC_A1
Calculated. 16 equilibria
Terminating at known equilibrium

Phase region boundary 23 at: 6.363E-01 2.710E-01

** BCC_A2
FCC_A1
Calculated 26 equilibria

Phase region boundary 24 at: 6.789E-01 3.114E-01

** BCC_A2
FCC_A1
Calculated. 22 equilibria
Terminating at known equilibrium

Phase region boundary 25 at: 6.789E-01 3.114E-01

** BCC_A2
FCC_A1
Calculated 16 equilibria
*** BUFFER SAVED ON FILE: tcex21.POLY3
CPU time for maping 9 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST:
POST: set-title example 21a
POST: se-d-ty y,,,
... the command in full is SET_DIAGRAM_TYPE
POST: s-l b
... the command in full is SET_LABEL_CURVE_OPTION
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 10 seconds
THERMO-CALC (2008.05.27:16.31) :example 21a
DATABASE:USER
T=1073, P=1E5, N=1;

1.0 1:*SIGMA BCC_A2

2:*SIGMA FCC_A1
0.9 3:*BCC_A2 FCC_A1
4:*BCC_A2 SIGMA
0.8 5:*FCC_A1 BCC_A2

NI
0.7

N
33

IO
0.6

C T
A
0.5

R
_F
0.4

EL
O
0.3

M
2
0.2
0.1 2
33
5555
1 1 4
1 1
4 33
0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION CR
22

Calculation of heat balance

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw ssub4
... the command in full is SWITCH_DATABASE
Current database: SGTE Substances Database v4

VA DEFINED
TDB_SSUB4: def-sys c o h
... the command in full is DEFINE_SYSTEM
C O H
DEFINED
TDB_SSUB4: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

C1<G> T.C.R.A.S. Class: 1

C1H1<G> T.C.R.A.S. Class: 2
C1H1O1<G> T.C.R.A.S. Class: 4
FORMYL <GAS>
C1H1O2<G> T.C.R.A.S. Class: 6
C1H2<G> T.C.R.A.S. Class: 5
METHYLENE <GAS>
:
:
:
C1<DIAMOND> S.G.T.E. **
<DIAMOND>
Data from SGTE Unary DB, data added by atd 7/9/95, H298-H0 taken
from 1994 database (ex THERMODATA 01/93)
H2O1 T.C.R.A.S. Class: 4
WATER
T.C.R.A.S. Class: 4 cp modified by atd 12/9/94 and 5/7/2002
H2O2 THERMODATA 01/93
HYDROGEN PEROXIDE
28/01/93
-OK-
TDB_SSUB4: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: l-st
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED SER
H ENTERED SER
O ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
H2O2_L ENTERED 0.00000000E+00 0.00000000E+00
H2O1_L ENTERED 0.00000000E+00 0.00000000E+00
DIAMOND ENTERED 0.00000000E+00 0.00000000E+00
C_S ENTERED 0.00000000E+00 0.00000000E+00
C_L ENTERED 0.00000000E+00 0.00000000E+00
C6H6_L ENTERED 0.00000000E+00 0.00000000E+00
C60_S ENTERED 0.00000000E+00 0.00000000E+00
C2H6O2_L ENTERED 0.00000000E+00 0.00000000E+00
C2H6O1_L ENTERED 0.00000000E+00 0.00000000E+00
C2H4O2_L ENTERED 0.00000000E+00 0.00000000E+00
C1H4O1_L ENTERED 0.00000000E+00 0.00000000E+00
C1H2O2_L ENTERED 0.00000000E+00 0.00000000E+00
GAS ENTERED 0.00000000E+00 0.00000000E+00
*** STATUS FOR ALL SPECIES
C ENTERED C3H4_2 ENTERED
C1H1 ENTERED C3H6 ENTERED
C1H1O1 ENTERED C3H6O1 ENTERED
C1H1O2 ENTERED C3H6_2 ENTERED
C1H2 ENTERED C3H8 ENTERED
C1H2O1 ENTERED C3O2 ENTERED
C1H2O2 ENTERED C4 ENTERED
C1H2O2_CIS ENTERED C4H1 ENTERED
C1H2O2_DIOXIRANE ENTERED C4H10_1 ENTERED
C1H2O2_TRANS ENTERED C4H10_2 ENTERED
C1H3 ENTERED C4H2 ENTERED
C1H3O1_CH2OH ENTERED C4H4 ENTERED
C1H3O1_CH3O ENTERED C4H4_1_3 ENTERED
C1H4 ENTERED C4H6_1 ENTERED
C1H4O1 ENTERED C4H6_2 ENTERED
C1O1 ENTERED C4H6_3 ENTERED
C1O2 ENTERED C4H6_4 ENTERED
C2 ENTERED C4H6_5 ENTERED
C2H1 ENTERED C4H8 ENTERED
C2H2 ENTERED C4H8_1 ENTERED
C2H2O1 ENTERED C4H8_2 ENTERED
C2H3 ENTERED C4H8_3 ENTERED
C2H4 ENTERED C4H8_4 ENTERED
C2H4O1_ACETALDEHYDE ENTERED C4H8_5 ENTERED
C2H4O1_OXIRANE ENTERED C5 ENTERED
C2H4O2 ENTERED C60 ENTERED
C2H4O2_ACETICACID ENTERED C6H6 ENTERED
C2H4O2_DIOXETANE ENTERED C6H6O1 ENTERED
C2H4O3_123TRIOXOLANE ENTERED H ENTERED
C2H4O3_124TRIOXOLANE ENTERED H1O1 ENTERED
C2H5 ENTERED H1O2 ENTERED
C2H6 ENTERED H2 ENTERED
C2H6O1 ENTERED H2O1 ENTERED
C2H6O2 ENTERED H2O2 ENTERED
C2O1 ENTERED O ENTERED
C3 ENTERED O2 ENTERED
C3H1 ENTERED O3 ENTERED
C3H4_1 ENTERED VA ENTERED
POLY_3: @@ We need to know the heat content of C3H8<G> at room temperature.
POLY_3: @@ This is a simple number to look up in a table but actually quite
POLY_3: @@ tricky to calculate as pure C3H8 at room temperature does not
POLY_3: @@ represent an equilibrium state. However, one can obtain it by
POLY_3: @@ the following procedure.
POLY_3: s-c t=298.15,p=1e5,n(o)=1e-10
... the command in full is SET_CONDITION
POLY_3: s-i-a n(c3h8)=1
... the command in full is SET_INPUT_AMOUNTS
POLY_3: c-s p *=sus
... the command in full is CHANGE_STATUS
POLY_3: c-s p gas
... the command in full is CHANGE_STATUS
Status: /ENTERED/:
Start value, number of moles /0/:
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 73 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: @@ The equilibrium state at room temperature is listed
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSUB4

Conditions:
T=298.15, P=1E5, N(O)=1E-10, N(C)=3, N(H)=8
DEGREES OF FREEDOM 0

Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05

Number of moles of components 1.10000E+01, Mass in grams 4.40962E+01
Total Gibbs energy -2.20108E+05, Enthalpy -1.06064E+05, Volume 4.99502E-02

Component Moles W-Fraction Activity Potential Ref.stat

C 3.0000E+00 8.1715E-01 1.1356E+07 4.0271E+04 SER
H 8.0000E+00 1.8285E-01 3.4211E-08 -4.2615E+04 SER
O 1.0000E-10 3.6282E-11 1.2651E-49 -2.7911E+05 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.1000E+01, Mass 4.4096E+01, Volume fraction 1.0000E+00 Mass fractions:
C 8.17145E-01 H 1.82855E-01 O 3.62820E-11
Constitution:
C1H4 9.90348E-01 C2H6O1 1.83029E-24 C2H4O1_OXIRA 1.00000E-30
C60 8.16678E-03 C1H4O1 1.08754E-24 C4H6_5 1.00000E-30
C6H6 1.38456E-03 C1H2O1 4.96084E-27 C5 1.00000E-30
C2H6 1.00313E-04 C1H2O2_CIS 4.88436E-27 C2H3 1.00000E-30
C3H8 5.44582E-07 C4H6_4 3.94602E-28 C2H2O1 1.00000E-30
C4H10_2 3.84975E-08 C3H4_2 6.04110E-29 C2H2 1.00000E-30
H2 7.83769E-09 C2H5 1.32230E-29 C2H1 1.00000E-30
C4H10_1 6.16323E-09 C1H2O2_TRANS 6.61825E-30 C2 1.00000E-30
C1O2 2.32090E-11 C3H4_1 2.45341E-30 H 1.00000E-30
H2O1 2.50979E-12 C4H6_1 2.07866E-30 H1O1 1.00000E-30
C1O1 7.01016E-13 C 1.00000E-30 H1O2 1.00000E-30
C4H8_5 6.25907E-14 C3O2 1.00000E-30 H2O2 1.00000E-30
C3H6_2 5.52670E-14 C4 1.00000E-30 C1H3O1_CH3O 1.00000E-30
C3H6 5.28022E-14 C4H1 1.00000E-30 C1H3O1_CH2OH 1.00000E-30
C2H4 3.33175E-14 C3H1 1.00000E-30 C1H3 1.00000E-30
C4H8_3 8.77188E-15 C3 1.00000E-30 O 1.00000E-30
C4H8_2 2.73753E-15 C2O1 1.00000E-30 C1H2O2_DIOXI 1.00000E-30
C4H8_1 3.05059E-16 C2H6O2 1.00000E-30 O2 1.00000E-30
C6H6O1 1.02341E-18 C4H2 1.00000E-30 O3 1.00000E-30
C3H6O1 9.99430E-20 C4H4 1.00000E-30 C1H2 1.00000E-30
C4H6_2 4.91032E-22 C4H4_1_3 1.00000E-30 C1H1O2 1.00000E-30
C2H4O1_ACETA 1.25014E-22 C2H4O3_124TR 1.00000E-30 C1H1O1 1.00000E-30
C4H8 4.93171E-23 C2H4O3_123TR 1.00000E-30 C1H1 1.00000E-30
C4H8_4 2.16142E-23 C2H4O2_DIOXE 1.00000E-30
C2H4O2_ACETI 9.64309E-24 C4H6_3 1.00000E-30
POLY_3: @@ The enthalpy for the system is
POLY_3: sh h
... the command in full is SHOW_VALUE
H=-106064.27
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ But we want a gas with just C3H8. Use the set-all-startvalues command.
POLY_3: s-a-s
... the command in full is SET_ALL_START_VALUES
Automatic start values for phase constituents? /N/: n
Should GAS be stable? /Y/: 1
Major constituent(s): C3H8
POLY_3: sh h
... the command in full is SHOW_VALUE
H=-99422.043
POLY_3: @@ The difference in H for the two calculations is actually not very large.
POLY_3: @@ The value is approximate but rather good as the enthalpy is calculated
POLY_3: @@ for the following gas constitution
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSUB4

Conditions:
T=298.15, P=1E5, N(O)=1E-10, N(C)=3, N(H)=8
DEGREES OF FREEDOM 0
Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05
Number of moles of components 1.07453E+01, Mass in grams 4.32990E+01
Total Gibbs energy -1.78567E+05, Enthalpy -9.94220E+04, Volume 2.43003E-02

Component Moles W-Fraction Activity Potential Ref.stat

C 2.9417E+00 8.1603E-01 1.1356E+07 4.0271E+04 SER
H 7.7969E+00 1.8149E-01 3.4211E-08 -4.2615E+04 SER
O 6.7123E-03 2.4802E-03 1.2651E-49 -2.7911E+05 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.0745E+01, Mass 4.3299E+01, Volume fraction 1.0000E+00 Mass fractions:
C 8.16027E-01 H 1.81493E-01 O 2.48021E-03
Constitution:
C3H8 9.70396E-01 C4H4_1_3 1.36986E-04 C2H4O1_OXIRA 1.36986E-04
C 1.36986E-04 C4H4 1.36986E-04 C2H4O1_ACETA 1.36986E-04
O2 1.36986E-04 C4H2 1.36986E-04 C2H4 1.36986E-04
O 1.36986E-04 C4H10_2 1.36986E-04 C2H3 1.36986E-04
H2O2 1.36986E-04 C4H10_1 1.36986E-04 C2H2O1 1.36986E-04
H2O1 1.36986E-04 C4H1 1.36986E-04 C2H2 1.36986E-04
H2 1.36986E-04 C4 1.36986E-04 C2H1 1.36986E-04
H1O2 1.36986E-04 C3O2 1.36986E-04 C2 1.36986E-04
H1O1 1.36986E-04 O3 1.36986E-04 C1O2 1.36986E-04
H 1.36986E-04 C3H6_2 1.36986E-04 C1O1 1.36986E-04
C6H6O1 1.36986E-04 C3H6O1 1.36986E-04 C1H4O1 1.36986E-04
C6H6 1.36986E-04 C3H6 1.36986E-04 C1H4 1.36986E-04
C60 1.36986E-04 C3H4_2 1.36986E-04 C1H3O1_CH3O 1.36986E-04
C5 1.36986E-04 C3H4_1 1.36986E-04 C1H3O1_CH2OH 1.36986E-04
C4H8_5 1.36986E-04 C3H1 1.36986E-04 C1H3 1.36986E-04
C4H8_4 1.36986E-04 C3 1.36986E-04 C1H2O2_TRANS 1.36986E-04
C4H8_3 1.36986E-04 C2O1 1.36986E-04 C1H2O2_DIOXI 1.36986E-04
C4H8_2 1.36986E-04 C2H6O2 1.36986E-04 C1H2O2_CIS 1.36986E-04
C4H8_1 1.36986E-04 C2H6O1 1.36986E-04 C1H2O1 1.36986E-04
C4H8 1.36986E-04 C2H6 1.36986E-04 C1H2 1.36986E-04
C4H6_5 1.36986E-04 C2H5 1.36986E-04 C1H1O2 1.36986E-04
C4H6_4 1.36986E-04 C2H4O3_124TR 1.36986E-04 C1H1O1 1.36986E-04
C4H6_3 1.36986E-04 C2H4O3_123TR 1.36986E-04 C1H1 1.36986E-04
C4H6_2 1.36986E-04 C2H4O2_DIOXE 1.36986E-04
C4H6_1 1.36986E-04 C2H4O2_ACETI 1.36986E-04
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ We now have the initial amount of heat. Assuming an excess
POLY_3: @@ of oxygen we can calulate the temperature where the
POLY_3: @@ heat content whould be the same
POLY_3: sh h
... the command in full is SHOW_VALUE
H=-99422.043
POLY_3: @@ H is just 11 times HM as there are 11 atoms in C3H8, save that value
POLY_3: @@ in a variable
POLY_3: enter var h298=h;
... the command in full is ENTER_SYMBOL
POLY_3: sh h298
... the command in full is SHOW_VALUE
H298=-99422.043
POLY_3: @@ If all carbon and hydrogen react with oxygen we need 7 oxygen atoms
POLY_3: @@ to form 3 moles C1O and 4 moles of H2O, add some oxygen in excess
POLY_3: s-c n(o)=9
... the command in full is SET_CONDITION
POLY_3: @@ Set the heat content as condition and remove the condition on t
POLY_3: s-c h=h298
... the command in full is SET_CONDITION
POLY_3: s-c t
... the command in full is SET_CONDITION
Value /298.15/: none
POLY_3: l-c
... the command in full is LIST_CONDITIONS
P=1E5, N(O)=9, N(C)=3, N(H)=8, H=H298
DEGREES OF FREEDOM 0
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 73 grid points in 0 s
153 ITS, CPU TIME USED 1 SECONDS
POLY_3: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSUB4

Conditions:
P=1E5, N(O)=9, N(C)=3, N(H)=8, H=H298
DEGREES OF FREEDOM 0

Temperature 3103.40 K (2830.25 C), Pressure 1.000000E+05

Number of moles of components 2.00000E+01, Mass in grams 1.88087E+02
Total Gibbs energy -7.70697E+06, Enthalpy -9.94220E+04, Volume 2.20474E+00

Component Moles W-Fraction Activity Potential Ref.stat

C 3.0000E+00 1.9158E-01 9.3954E-09 -4.7692E+05 SER
H 8.0000E+00 4.2869E-02 7.7619E-06 -3.0361E+05 SER
O 9.0000E+00 7.6555E-01 6.3831E-08 -4.2748E+05 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 2.0000E+01, Mass 1.8809E+02, Volume fraction 1.0000E+00 Mass fractions:
O 7.65554E-01 C 1.91576E-01 H 4.28695E-02
Constitution:
H2O1 3.17921E-01 C2H2 1.14584E-15 C3H6O1 1.00000E-30
C1O1 2.27786E-01 C1H2O2_DIOXI 7.89776E-16 C3H6_2 1.00000E-30
C1O2 1.23318E-01 C2H4O2_DIOXE 2.01441E-16 C3H8 1.00000E-30
H1O1 8.75416E-02 C2H1 8.90128E-17 C4 1.00000E-30
H2 7.66421E-02 C3O2 8.72854E-17 C4H1 1.00000E-30
O2 6.61597E-02 C2 1.57926E-17 C4H10_1 1.00000E-30
H 5.95648E-02 C2H2O1 2.52006E-18 C4H10_2 1.00000E-30
O 4.10215E-02 C2H3 2.72421E-19 C4H4 1.00000E-30
H1O2 4.23652E-05 C2H4O1_ACETA 1.22338E-20 C4H8_3 1.00000E-30
H2O2 1.60621E-06 C2H4 1.12569E-20 C4H8_4 1.00000E-30
C1H1O1 9.35001E-07 C2H4O2_ACETI 7.63780E-21 C4H4_1_3 1.00000E-30
C1H1O2 6.80303E-07 C3H1 9.69078E-23 C4H6_1 1.00000E-30
O3 3.01117E-08 C3 6.40718E-23 C4H6_2 1.00000E-30
C1H2O2_CIS 1.60525E-08 C2H4O1_OXIRA 1.10475E-23 C4H6_3 1.00000E-30
C1H2O2_TRANS 8.97447E-09 C2H5 2.16226E-24 C4H6_4 1.00000E-30
C1H2O1 7.25649E-09 C2H6 2.32622E-26 C4H8_5 1.00000E-30
C 5.41873E-11 C2H6O1 6.30758E-27 C4H6_5 1.00000E-30
C1H1 5.71254E-12 C2H6O2 8.45966E-28 C5 1.00000E-30
C1H2 2.82663E-12 C3H4_2 5.35880E-28 C60 1.00000E-30
C1H3 2.09024E-12 C3H4_1 2.87874E-28 C4H8 1.00000E-30
C2O1 1.16876E-12 C4H2 6.54217E-30 C6H6 1.00000E-30
C1H3O1_CH2OH 8.94189E-13 C2H4O3_124TR 4.16521E-30 C6H6O1 1.00000E-30
C1H4 1.80323E-13 C4H8_2 1.00000E-30 C4H8_1 1.00000E-30
C1H3O1_CH3O 1.92500E-14 C2H4O3_123TR 1.00000E-30
C1H4O1 9.77415E-15 C3H6 1.00000E-30
POLY_3: @@ The adiabatic temperature is
POLY_3: sh t
... the command in full is SHOW_VALUE
T=3103.3954
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Now calculate how the adiabatic temperature varies with
POLY_3: @@ the amount of oxygen
POLY_3: s-a-v 1 n(o) 5 10
... the command in full is SET_AXIS_VARIABLE
Increment /.125/:
POLY_3: save tcex22 y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 9.00000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 9.00000 for:

GAS
Global test at 1.00000E+01 .... OK
Terminating at 10.0000
Calculated 11 equilibria

Phase Region from 9.00000 for:

GAS
Global test at 8.00000E+00 .... OK
Global test at 6.75000E+00 .... OK
Global test at 5.50000E+00 .... OK
Terminating at 5.00000
Calculated 35 equilibria
*** Buffer saved on file: tcex22.POLY3
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST:
POST: s-d-a x n(o)
... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use NF(*,O) instead of N(O)
POST: s-d-a y t
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 22a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Plot how the gas constitition changes
POST: s-d-a y y(gas,*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: set-title example 22b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Add labels and logarithmic fraction scale
POST: s-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-a-ty y log
... the command in full is SET_AXIS_TYPE
POST: s-s y n 1e-12 1
... the command in full is SET_SCALING_STATUS
POST: set-title example 22c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Plot how the oxygen partial pressure changes
POST: s-d-a y acr(o2,gas)
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 22d
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Plot how the activies of the components change with temperature
POST: @@ Note that the oxygen content changes also ...
POST: @@ We must set reference states
POST: set-ref-state o gas * 1e5
... the command in full is SET_REFERENCE_STATE
You should set-diagram-axis for the activity/potential after this!
POST: set-ref-state h gas * 1e5
... the command in full is SET_REFERENCE_STATE
You should set-diagram-axis for the activity/potential after this!
POST: set-ref-state c c_s * 1e5
... the command in full is SET_REFERENCE_STATE
You should set-diagram-axis for the activity/potential after this!
POST: s-d-a x t
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-ty y lin
... the command in full is SET_AXIS_TYPE
POST: s-d-a z n(o)
... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use NF(*,O) instead of N(O)
POST: s-s z n 5 10
... the command in full is SET_SCALING_STATUS
POST: s-d-a y acr(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: set-title example 22e
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 3 seconds
THERMO-CALC (2008.05.27:16.31) :example 22a
DATABASE:SSUB4
P=1E5, N(C)=3, N(H)=8, H=H298;
3150

3100

3050

3000

T
2950

2900

2850

2800

2750
5 6 7 8 9 10
N(O)
THERMO-CALC (2008.05.27:16.31) :example 22b
DATABASE:SSUB4
P=1E5, N(C)=3, N(H)=8, H=H298;
0.40

0.35

0.30

0.25

0.20

Y(GAS,*)
0.15

0.10

0.05

0
5 6 7 8 9 10
N(O)
THERMO-CALC (2008.05.27:16.31) :example 22c
DATABASE:SSUB4
P=1E5, N(C)=3, N(H)=8, H=H298;
100 15 69 69 1:N(O),Y(GAS,C)
68 15
2:N(O),Y(GAS,C1H1)
16 6665 6816 72 6566
71 3:N(O),Y(GAS,C1H1O1)
7271 4:N(O),Y(GAS,C1H1O2)
10-2 5:N(O),Y(GAS,C1H2)
6:N(O),Y(GAS,C1H2O1)
7:N(O),Y(GAS,C1H2O2_CIS)
9:N(O),Y(GAS,C1H2O2_TRANS)
10-4 67 10:N(O),Y(GAS,C1H3)
67 15:N(O),Y(GAS,C1O1)
16:N(O),Y(GAS,C1O2)
3 70 33:N(O),Y(GAS,C2O1)
10-6 70
4 34 65:N(O),Y(GAS,H)
66:N(O),Y(GAS,H1O1)
67:N(O),Y(GAS,H1O2)

Y(GAS,*)
73 68:N(O),Y(GAS,H2)
76 7
-8 9 6 9 69:N(O),Y(GAS,H2O1)
10 70:N(O),Y(GAS,H2O2)
71:N(O),Y(GAS,O)
73
72:N(O),Y(GAS,O2)
1 73:N(O),Y(GAS,O3)
10-10 10 1 11:N(O),Y(GAS,C1H3O1_CH2OH)
13 5 2 13:N(O),Y(GAS,C1H4)
11 2
33 5
-12 33 10
10
5 6 7 8 9 10
N(O)
THERMO-CALC (2008.05.27:16.31) :example 22d
DATABASE:SSUB4
P=1E5, N(C)=3, N(H)=8, H=H298;
10-1 1 1:N(O),ACR(O2,GAS)

10-2

ACR(O2,GAS)
10-3

10-4
5 6 7 8 9 10
N(O)
THERMO-CALC (2008.05.27:16.31) :example 22e
DATABASE:SSUB4
Z-AXIS = 5.000 + 0.5000 * Z
0.6 1:T,ACR(C)
2:T,ACR(H)
3:T,ACR(O)

1
0.5

2
3
0.4 24

6
0.3 3
98
298

ACR(*)
0.2 6

34
3
0.1

1 1
2
3
9
8

1 1
0
2700 2800 2900 3000 3100 3200
T
23

Calculation of a para-equilibrium
and the T0 temperature
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculation of T-zero and paraequilibria in a low alloyed steel
SYS: @@
SYS: set-log ex23,,,
SYS: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: @@ Define the material
POLY_3: def-mat
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
Database /TCFE6/: tcfe6
Major element or alloy: fe
Composition input in mass (weight) percent? /Y/: Y
1st alloying element: mn 1.5
2nd alloying element: si .3
Next alloying element: c .3
Next alloying element:
Temperature (C) /1000/: 700
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED

This database has following phases for the defined system

LIQUID:L BCC_A2 FCC_A1

HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M5C2 KSI_CARBIDE FE4N_LP1
FECN_CHI LAVES_PHASE_C14 M3SI
CR3SI FE2SI MSI
M5SI3 AL4C3 FE8SI2C
SIC

Reject phase(s) /NONE/: NONE

Restore phase(s): /NONE/: NONE
........................................................

The following phases are retained in this system:

LIQUID:L BCC_A2 FCC_A1

HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M5C2 KSI_CARBIDE FE4N_LP1
FECN_CHI LAVES_PHASE_C14 M3SI
CR3SI FE2SI MSI
M5SI3 AL4C3 FE8SI2C
SIC

........................................................
OK? /Y/: Y
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C
-FE’
’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’
’J. Grobner, H.L. Lukas and F. Aldinger, Calphad, 20 (1996), 247-254; Si-C
and Al-Si-C’
’W. Huang, Calphad, 13 (1989), 243-252; TRITA-MAC 388 (rev 1989); FE-MN’
:
:
:
’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’J-O. Andersson, Calphad, 12 (1988), 9-23; TRITA 0321 (1986); C-FE-MO’
’H. Du and M. Hillert, TRITA-MAC 435 (1990); C-Fe-N’
’Estimated parameter for solubility of C in Fe4N, 1999’
’L.F.S. Dumitrescu, M. Hillert and N. Saunders, J. Phase Equil., 19 (1998),
441-448; Fe-Ti’
’N. Saunders, COST 507 Report (1998); Mn-Ti’
’B.-J. Lee, KRISS, unpublished research, during 1993-1995’
’I. Ansara, unpublished work (1991); Cr-Si’
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 10918 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=973.15, W(MN)=1.5E-2, W(SI)=3E-3, W(C)=3E-3, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 973.15 K ( 700.00 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.50671E+01
Total Gibbs energy -4.16088E+04, Enthalpy 2.38836E+04, Volume 7.24185E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 1.3754E-02 3.0000E-03 2.2665E-01 -1.2010E+04 SER
FE 9.6533E-01 9.7900E-01 6.6031E-03 -4.0620E+04 SER
MN 1.5035E-02 1.5000E-02 6.5723E-05 -7.7919E+04 SER
SI 5.8820E-03 3.0000E-03 2.1018E-10 -1.8030E+05 SER

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 7.4142E-01, Mass 4.1252E+01, Volume fraction 7.4788E-01 Mass fractions:
FE 9.87818E-01 MN 8.85142E-03 SI 3.22070E-03 C 1.10187E-04

FCC_A1 Status ENTERED Driving force 0.0000E+00

Moles 2.5248E-01, Mass 1.3742E+01, Volume fraction 2.4758E-01 Mass fractions:
FE 9.57752E-01 MN 3.35378E-02 C 6.35700E-03 SI 2.35347E-03

GRAPHITE Status ENTERED Driving force 0.0000E+00

Moles 6.1027E-03, Mass 7.3300E-02, Volume fraction 4.5452E-03 Mass fractions:
C 1.00000E+00 SI 0.00000E+00 MN 0.00000E+00 FE 0.00000E+00
POLY_3: @@ Suspend some phases that normally never appear
POLY_3: ch-st p gra m5c2=sus
... the command in full is CHANGE_STATUS
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Set axis for T-w(c) phase diagram
POLY_3: s-a-v 1 w(c)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: .01
Increment /2.5E-04/: 2.5E-04
POLY_3: s-a-v 2 t
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 800
Max value /1/: 1200
Increment /10/: 30
POLY_3: save tcex23a y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Tie-lines not in the plane of calculation

Phase region boundary 1 at: 2.500E-04 9.455E+02

BCC_A2
CEMENTITE
** FCC_A1
*** Buffer saved on file: tcex23a.POLY3
Calculated. 3 equilibria

Phase region boundary 2 at: 6.694E-05 9.437E+02

BCC_A2
** CEMENTITE
** FCC_A1

Phase region boundary 3 at: 6.694E-05 9.437E+02

BCC_A2
** FCC_A1
Calculated 21 equilibria

Phase region boundary 4 at: 6.694E-05 9.437E+02

BCC_A2
** CEMENTITE
Calculated.. 10 equilibria
Terminating at axis limit.

:
:
:

Phase region boundary 26 at: 6.583E-03 9.981E+02

** BCC_A2
FCC_A1
Calculated 38 equilibria

Phase region boundary 27 at: 6.583E-03 9.981E+02

** BCC_A2
FCC_A1
Calculated. 3 equilibria
Terminating at known equilibrium

Phase region boundary 28 at: 9.750E-03 1.095E+03

** CEMENTITE
FCC_A1
Calculated. 12 equilibria
Terminating at known equilibrium

Phase region boundary 29 at: 9.750E-03 1.095E+03

** CEMENTITE
FCC_A1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
*** BUFFER SAVED ON FILE: tcex23a.POLY3
CPU time for maping 20 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: @#1Plotformat
POST:
POST: s-p-f ##1,,,,,,
POST:
POST:
POST: set-title example 23a
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Add labels
POST: add
... the command in full is ADD_LABEL_TEXT
Give X coordinate in axis units: .005
Give Y coordinate in axis units: 1100
Automatic phase labels? /Y/: Y
Automatic labelling not always possible
Using global minimization procedure
Calculated 10780 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
Stable phases are: FCC_A1
Text size: /.3999999762/: .34
POST: add
... the command in full is ADD_LABEL_TEXT
Give X coordinate in axis units: .003
Give Y coordinate in axis units: 850
Automatic phase labels? /Y/: Y
Automatic labelling not always possible
Using global minimization procedure
Calculated 10780 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: BCC_A2+CEMENTIT
Text size: /.3999999762/: .34
POST: set-title example 23b
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-lab
... the command in full is SET_LABEL_CURVE_OPTION
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /A/: ?
THE OPTIONS MEANS:
A LIST STABLE PHASES ALONG LINE
B AS A BUT CURVES WITH SAME FIX PHASE HAVE SAME NUMBER
C LIST AXIS QUANTITIES
D AS C BUT CURVES WITH SAME QUANTITIES HAVE SAME NUMBER
E AS B WITH CHANGING COLORS
F AS D WITH CHANGING COLORS
N NO LABELS
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /A/: e
POST: set-title example 23c
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: ba
... the command in full is BACK
POLY_3: @@ Now calculate the T-zero temperature for the steel
POLY_3: read tcex23a
... the command in full is READ_WORKSPACES
POLY_3: advanced-options
Which option? /STEP_AND_MAP/: ?
EQUILIBRIUM_CALCUL OUTPUT_FILE_FOR_SHOW STABILITY_CHECK
GLOBAL_MINIMIZATION PARAEQUILIBRIUM STEP_AND_MAP
LIST_PHASE_ADDITION PHASE_ADDITION T-ZERO TEMPERATURE
MAJOR_CONSTITUENTS PRESENT_PHASE TOGGLE_ALTERNATE_MODE
NEW_COMPOSITION_SET SHOW_FOR_T=
Which option? /STEP_AND_MAP/: t-z
This command calculates the temperature when two phases have the same Gibbs
energy. You must calculate an equilibrium at an estimated temperature first.
Name of first phase: fcc
Name of second phase: bcc
The T0 temperature is 922.21 K
Note: LIST-EQUILIBRIUM is not relevant
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Calculate the T-zero line, remove the T-axis
POLY_3: l-ax
... the command in full is LIST_AXIS_VARIABLE
Axis No 1: W(C) Min: 0 Max: 1E-2 Inc: 2.5E-4
Axis No 2: T Min: 800 Max: 1200 Inc: 30
POLY_3: s-a-v 2 none
... the command in full is SET_AXIS_VARIABLE
POLY_3: save tcex23b y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: ?
The following options are available:
NORMAL Stepping with given conditions
INITIAL_EQUILIBRIA An initial equilibrium stored at every step
EVALUATE Specified variables evaluated after each step
SEPARATE_PHASES Each phase calculated separately
T-ZERO T0 line calculation
PARAEQUILIBRIUM Paraequilibrium diagram
MIXED_SCHEIL Scheil with fast diffusing elements
ONE_PHASE_AT_TIME One phase at a time
Option? /NORMAL/: t-z
Name of first phase: fcc
Name of second phase: bcc
Phase Region from 0.300000E-02 for:
BCC_A2
FCC_A1
3.000000E-03 922.21
2.750000E-03 932.54
2.500000E-03 943.23
2.250000E-03 954.34
2.000000E-03 965.98
1.750000E-03 978.31
1.500000E-03 991.57
1.250000E-03 1006.14
1.000000E-03 1022.76
7.500000E-04 1041.59
5.000000E-04 1062.86
2.500000E-04 1087.12
2.500000E-10 1115.11

Phase Region from 0.167112E-02 for:

BCC_A2
FCC_A1
1.671124E-03 982.32
1.921124E-03 969.73
2.171124E-03 957.89
2.421124E-03 946.63
2.671124E-03 935.82
2.921124E-03 925.38
3.171124E-03 915.26
3.421124E-03 905.40
3.671124E-03 895.77
3.921124E-03 886.33
4.171124E-03 877.06
4.421124E-03 867.93
4.671124E-03 858.95
4.921124E-03 850.07
5.171124E-03 841.30
5.421124E-03 832.63
5.671124E-03 824.03
5.921124E-03 815.51
6.171124E-03 807.06
6.421124E-03 798.67
6.671124E-03 790.33
6.921124E-03 782.04
7.171124E-03 773.79
7.421124E-03 765.58
7.671124E-03 757.40
7.921124E-03 749.26
8.171124E-03 741.14
8.421124E-03 733.04
8.671124E-03 724.96
8.921124E-03 716.90
9.171124E-03 708.85
9.421124E-03 700.82
9.671124E-03 692.79
9.921124E-03 684.77
1.000000E-02 682.24
*** Buffer savend on file tcex23b.POLY3
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: s-p-f ##1,,,,,,

POST:
POST:
POST: set-title example 23d
POST: s-d-a x w(c)
... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use MASS_FRACTION C instead of W(C)
POST: s-d-a y t-k
... the command in full is SET_DIAGRAM_AXIS
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ write the line on a data file
POST: make tcex23b y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: ba
... the command in full is BACK
POLY_3: @@ plot together with phase diagram
POLY_3: read tcex23a
... the command in full is READ_WORKSPACES
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-p-f ##1,,,,,,

POST: set-title example 23e
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: a-e-d y tcex23b
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: set-title example 23f
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: ba
... the command in full is BACK
POLY_3: @@ Now calculate the para-equilibrium for the steel
POLY_3: @@ At paraequilibrium only C is mobile, the other alloying elements have
POLY_3: @@ the same compositions in both phases
POLY_3: read tcex23a
... the command in full is READ_WORKSPACES
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 10780 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e,,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=973.15, W(MN)=1.5E-2, W(SI)=3E-3, W(C)=3E-3, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 973.15 K ( 700.00 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.50671E+01
Total Gibbs energy -4.16068E+04, Enthalpy 2.38034E+04, Volume 7.22424E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 1.3754E-02 3.0000E-03 2.3682E-01 -1.1655E+04 SER
FE 9.6533E-01 9.7900E-01 6.6051E-03 -4.0617E+04 SER
MN 1.5035E-02 1.5000E-02 6.2466E-05 -7.8331E+04 SER
SI 5.8820E-03 3.0000E-03 2.1440E-10 -1.8014E+05 SER

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 7.6441E-01, Mass 4.2529E+01, Volume fraction 7.7288E-01 Mass fractions:
FE 9.88221E-01 MN 8.40073E-03 SI 3.26359E-03 C 1.14706E-04

FCC_A1 Status ENTERED Driving force 0.0000E+00

Moles 2.0669E-01, Mass 1.1242E+01, Volume fraction 2.0306E-01 Mass fractions:
FE 9.59011E-01 MN 3.21007E-02 C 6.54001E-03 SI 2.34865E-03

CEMENTITE Status ENTERED Driving force 0.0000E+00

Moles 2.8906E-02, Mass 1.2957E+00, Volume fraction 2.4065E-02 Mass fractions:
FE 8.49786E-01 MN 8.32277E-02 C 6.69864E-02 SI 0.00000E+00
POLY_3: advance para
... the command in full is ADVANCED_OPTIONS

This command calculates a paraequilibrium between two phases.

You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc
Name of second phase: bcc
Fast diffusing component: /C/: c
Fast diffusing component: /NONE/:
NP(FCC) = 0.4280 with U-fractions C = 3.17220E-02
NP(BCC) = 0.5720 with U-fractions C = 6.47538E-04
All other compositions the same in both phases
Note: LIST-EQUILIBRIUM is not relevant
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3:
POLY_3:
POLY_3: @@ Now calculate the para-equilibrium for the steel at varying temperatures
POLY_3: s-a-v 1 t 800 1200 20
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 none
... the command in full is SET_AXIS_VARIABLE
POLY_3: save tcex23c y
... the command in full is SAVE_WORKSPACES
POLY_3: step para
... the command in full is STEP_WITH_OPTIONS

This command calculates a paraequilibrium between two phases.

You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc
Name of second phase: bcc
Fast diffusing component: /C/: c
Fast diffusing component: /NONE/:
Output during stepping is:
axis value, phase amounts, u-fractions of interstitial(s) in phase 1 and 2,
and LNACR value(s) of interstitial(s)

Phase Region from 973.150 for:

BCC_A2
FCC_A1
9.731500E+02 0.428 0.572 3.172200E-02 6.475377E-04 -1.290452E+00
9.531500E+02 0.345 0.655 3.908052E-02 7.297760E-04 -8.659516E-01
9.331500E+02 0.285 0.715 4.699458E-02 8.039957E-04 -4.522834E-01
9.131500E+02 0.240 0.760 5.535054E-02 8.679372E-04 -4.631426E-02
8.931500E+02 0.206 0.794 6.405501E-02 9.201210E-04 3.549783E-01
8.731500E+02 0.180 0.820 7.303132E-02 9.596491E-04 7.543208E-01
8.531500E+02 0.160 0.840 8.221743E-02 9.860983E-04 1.154160E+00
8.331500E+02 0.143 0.857 9.156332E-02 9.994314E-04 1.556708E+00
8.131500E+02 0.129 0.871 1.010286E-01 9.999336E-04 1.963997E+00
8.000000E+02 0.122 0.878 1.073012E-01 9.935324E-04 2.235299E+00

Phase Region from 973.150 for:

BCC_A2
FCC_A1
9.731500E+02 0.429 0.571 3.168117E-02 6.465368E-04 -1.292139E+00
9.931500E+02 0.547 0.453 2.501532E-02 5.595693E-04 -1.730355E+00
1.013150E+03 0.720 0.280 1.919684E-02 4.725723E-04 -2.182535E+00
1.033150E+03 0.977 0.023 1.426175E-02 3.879729E-04 -2.653059E+00
1.053150E+03 1.411 -0.411 9.973814E-03 3.003908E-04 -3.172815E+00
1.073150E+03 2.275 -1.275 6.247344E-03 2.085287E-04 -3.792875E+00
1.093150E+03 4.762 -3.762 3.016699E-03 1.116447E-04 -4.664306E+00
1.113150E+03 64.105 -63.105 2.267080E-04 9.302453E-06 -7.388093E+00
*** Buffer savend on file tcex23c.POLY3

*** ERROR 3 IN NS01AD

*** Numerical error
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-p-f ##1,,,,,,,

POST:
POST:
POST: set-title example 23g
POST: s-d-a x x(*,c)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: s-d-a y t-k
... the command in full is SET_DIAGRAM_AXIS
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-d-a x w(*,c)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST:
POST: s-t-s 3
... the command in full is SET_TIELINE_STATUS
POST: set-title example 23h
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: make tcex23c y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: ba
... the command in full is BACK
POLY_3: read tcex23a
... the command in full is READ_WORKSPACES
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-p-f ##1,,,,,,,,,

POST:
POST:
POST: set-title example 23i
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: a-e-d y tcex23c
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: set-title example 23j
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: a-e-d y tcex23b.exp tcex23c.exp 0; 1; 0; 1;
... the command in full is APPEND_EXPERIMENTAL_DATA
POST:
POST: set-title example 23k
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: ba
... the command in full is BACK
POLY_3: @@ Now calculate both a normal and para-equilibrium for the steel at 1000 K
POLY_3: @@ Note that a para equilibrium does not always exist for the given conditions
POLY_3: @@ The calculated results are the amounts of the two phases.
POLY_3: @@ This indicates how much of the phases that can be tranformed
POLY_3: @@ at para-equilibrium conditions.
POLY_3: @@ The carbon content of the phases are also listed,
POLY_3: @@ the other alloying elements have the same fractions in both phases
POLY_3: read tcex23a.POLY3
... the command in full is READ_WORKSPACES
POLY_3: s-c T=1000
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 10780 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e,,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=1000, W(MN)=1.5E-2, W(SI)=3E-3, W(C)=3E-3, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 1000.00 K ( 726.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.50671E+01
Total Gibbs energy -4.34548E+04, Enthalpy 2.63172E+04, Volume 7.20607E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 1.3754E-02 3.0000E-03 1.6744E-01 -1.4859E+04 SER
FE 9.6533E-01 9.7900E-01 6.1057E-03 -4.2392E+04 SER
MN 1.5035E-02 1.5000E-02 4.1161E-05 -8.3960E+04 SER
SI 5.8820E-03 3.0000E-03 3.4194E-10 -1.8123E+05 SER

FCC_A1 Status ENTERED Driving force 0.0000E+00

Moles 5.3820E-01, Mass 2.9381E+01, Volume fraction 5.3141E-01 Mass fractions:
FE 9.69754E-01 MN 2.22121E-02 C 5.51915E-03 SI 2.51464E-03

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 4.6180E-01, Mass 2.5686E+01, Volume fraction 4.6859E-01 Mass fractions:
FE 9.89576E-01 MN 6.75038E-03 SI 3.55518E-03 C 1.18465E-04
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: para
This command calculates a paraequilibrium between two phases.
You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc
Name of second phase: bcc
Fast diffusing component: /C/: c
Fast diffusing component: /NONE/:
NP(FCC) = 0.5982 with U-fractions C = 2.29562E-02
NP(BCC) = 0.4018 with U-fractions C = 5.30475E-04
All other compositions the same in both phases
Note: LIST-EQUILIBRIUM is not relevant
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Now calculate an isothermal phase diagram at 1000 K
POLY_3: s-a-v 2 w(mn) 0 .1,,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: @?<Hit_return_to_continue>
POLY_3: save tcex23d y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Tie-lines not in the plane of calculation

Phase region boundary 1 at: 2.585E-03 2.500E-03

BCC_A2
** CEMENTITE
FCC_A1
Calculated. 11 equilibria

Phase region boundary 2 at: 1.821E-04 1.138E-03

BCC_A2
** CEMENTITE
** FCC_A1

Phase region boundary 3 at: 1.821E-04 1.138E-03

BCC_A2
** CEMENTITE
Calculated 14 equilibria

Phase region boundary 4 at: 1.821E-04 1.138E-03

BCC_A2
** FCC_A1
Calculated 28 equilibria

:
:
:

Phase region boundary 38 at: 6.732E-03 9.750E-02

** CEMENTITE
FCC_A1
Calculated. 38 equilibria
Terminating at known equilibrium

Phase region boundary 39 at: 6.732E-03 9.750E-02

** CEMENTITE
FCC_A1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 40 at: 9.750E-03 7.619E-03

** BCC_A2
CEMENTITE
FCC_A1
Calculated. 11 equilibria
Terminating at known equilibrium

Phase region boundary 41 at: 9.750E-03 7.619E-03

** BCC_A2
CEMENTITE
FCC_A1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
*** BUFFER SAVED ON FILE: tcex23d.POLY3
CPU time for maping 17 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-p-f ##1,,,,,,

POST:
POST:
POST: set-title example 23l
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: add .001 .03,,,,
... the command in full is ADD_LABEL_TEXT
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: BCC_A2+FCC_A1
POST: set-title example 23m
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: ba
... the command in full is BACK
POLY_3: @@ Calculate the corresponing para-equilibrium diagram
POLY_3: @@ where fcc and bcc have the same alloy composition.
POLY_3: read tcex23d
... the command in full is READ_WORKSPACES
POLY_3: @@ Only one axis is set, the interstitial composition
POLY_3: @@ must not be an axis
POLY_3: s-a-v 1 w(mn) 0 .1,,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 none
... the command in full is SET_AXIS_VARIABLE
POLY_3: save tcex23e y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: ?
The following options are available:
NORMAL Stepping with given conditions
INITIAL_EQUILIBRIA An initial equilibrium stored at every step
EVALUATE Specified variables evaluated after each step
SEPARATE_PHASES Each phase calculated separately
T-ZERO T0 line calculation
PARAEQUILIBRIUM Paraequilibrium diagram
MIXED_SCHEIL Scheil with fast diffusing elements
ONE_PHASE_AT_TIME One phase at a time
Option? /NORMAL/: para
This command calculates a paraequilibrium between two phases.
You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc
Name of second phase: bcc
Fast diffusing component: /C/: c
Fast diffusing component: /NONE/:
Output during stepping is:
axis value, phase amounts, u-fractions of interstitial(s) in phase 1 and 2,
and LNACR value(s) of interstitial(s)

Phase Region from 0.150000E-01 for:

BCC_A2
FCC_A1
1.500000E-02 0.598 0.402 2.295618E-02 5.304752E-04 -1.881771E+00
1.250000E-02 0.542 0.458 2.524490E-02 5.935358E-04 -1.753638E+00
1.000000E-02 0.494 0.506 2.753767E-02 6.587191E-04 -1.633619E+00
7.500000E-03 0.454 0.546 2.983359E-02 7.260508E-04 -1.520467E+00
5.000000E-03 0.420 0.580 3.213187E-02 7.955567E-04 -1.413204E+00
2.500000E-03 0.390 0.610 3.443178E-02 8.672626E-04 -1.311054E+00
2.500000E-09 0.363 0.637 3.673267E-02 9.411946E-04 -1.213385E+00

Phase Region from 0.150000E-01 for:

BCC_A2
FCC_A1
1.500000E-02 0.598 0.402 2.295989E-02 5.306073E-04 -1.881370E+00
1.750000E-02 0.667 0.333 2.067628E-02 4.696395E-04 -2.019223E+00
2.000000E-02 0.752 0.248 1.839858E-02 4.107379E-04 -2.169018E+00
2.250000E-02 0.862 0.138 1.612841E-02 3.538881E-04 -2.333767E+00
2.500000E-02 1.006 -0.006 1.386691E-02 2.990604E-04 -2.517864E+00
2.750000E-02 1.205 -0.205 1.161307E-02 2.461731E-04 -2.728233E+00
3.000000E-02 1.501 -0.501 9.357235E-03 1.949519E-04 -2.977273E+00
3.250000E-02 1.985 -0.985 7.097179E-03 1.453158E-04 -3.286868E+00
3.500000E-02 2.925 -1.925 4.831565E-03 9.721155E-05 -3.704636E+00
3.750000E-02 5.540 -4.540 2.558996E-03 5.058863E-05 -4.373542E+00
4.000000E-02 51.139 -50.139 2.780008E-04 5.399171E-06 -6.626764E+00
*** Buffer savend on file tcex23e.POLY3

*** ERROR 7 IN NS01AD

*** Numerical error
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Warning: maybe you should use MASS_FRACTION MN instead of W(MN)

Setting automatic diagram axis

POST: s-p-f ##1,,,,,,

POST:
POST:
POST: s-t-s 3
... the command in full is SET_TIELINE_STATUS
POST: set-title example 23n
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-d-a x w(*,c)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST:
POST: set-title example 23o
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: make tcex23e y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: @?<Hit_return_to_continue>
POST: ba
... the command in full is BACK
POLY_3: @@ Now overlay the two diagrams
POLY_3: read tcex23d
... the command in full is READ_WORKSPACES
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-p-f ##1,,,,,,

POST:
POST:
POST: set-title example 23p
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: a-e-d y tcex23e
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: set-title example 23q
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
CPU time 64 seconds
THERMO-CALC (2008.05.27:16.32) :example 23a
DATABASE:TCFE6
W(MN)=1.5E-2, W(SI)=3E-3, P=1E5, N=1;
1200

1150

1100

1050

1000

950

900

TEMPERATURE_KELVIN
850

800
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS_FRACTION C
THERMO-CALC (2008.05.27:16.32) :example 23b
DATABASE:TCFE6
W(MN)=1.5E-2, W(SI)=3E-3, P=1E5, N=1;
1200

1150

1100 FCC_A1

1050

1000

950

900

TEMPERATURE_KELVIN
850 BCC_A2+CEMENTIT

800
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS_FRACTION C
THERMO-CALC (2008.05.27:16.32) :example 23c
DATABASE:TCFE6
W(MN)=1.5E-2, W(SI)=3E-3, P=1E5, N=1;
1200 1:*FCC_A1
2:*CEMENTITE
3:*BCC_A2
1150 33

1100 FCC_A1
3
1
2
1050

1000 3
2
1
950

900

TEMPERATURE_KELVIN
2 BCC_A2+CEMENTIT
850

800
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS_FRACTION C
THERMO-CALC (2008.05.27:16.32) :example 23d
DATABASE:TCFE6
T=922.211, W(MN)=1.5E-2, W(SI)=3E-3, P=1E5, N=1;
1150
1100
1050
1000
950
900
850
800

TEMPERATURE_KELVIN
750
700
650
0 1 2 3 4 5 6 7 8 9 10
10-3 W(C)
THERMO-CALC (2008.05.27:16.32) :example 23e
DATABASE:TCFE6
W(MN)=1.5E-2, W(SI)=3E-3, P=1E5, N=1;
1200

1150

1100

1050

1000

950

900

TEMPERATURE_KELVIN
850

800
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS_FRACTION C
THERMO-CALC (2008.05.27:16.32) :example 23f
DATABASE:TCFE6
W(MN)=1.5E-2, W(SI)=3E-3, P=1E5, N=1;
1200

1150

1100

1050

1000

950

900

TEMPERATURE_KELVIN
850

800
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS_FRACTION C
THERMO-CALC (2008.05.27:16.32) :example 23g
DATABASE:TCFE6
W(MN)=1.50451E-2, W(SI)=3.00903E-3, W(C)=3.00903E-3, P=1E5, N=1.;
1120

1080

1040

1000

960

920

880

TEMPERATURE_KELVIN
840

800
0 0.02 0.04 0.06 0.08 0.10
X(*,C)
THERMO-CALC (2008.05.27:16.32) :example 23h
DATABASE:TCFE6
W(MN)=1.50451E-2, W(SI)=3.00903E-3, W(C)=3.00903E-3, P=1E5, N=1.;
1120

1080

1040

1000

960

920

880

TEMPERATURE_KELVIN
840

800
0 5 10 15 20 25
-3
10 W(*,C)
THERMO-CALC (2008.05.27:16.32) :example 23i
DATABASE:TCFE6
W(MN)=1.5E-2, W(SI)=3E-3, P=1E5, N=1;
1200

1150

1100

1050

1000

950

900

TEMPERATURE_KELVIN
850

800
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS_FRACTION C
THERMO-CALC (2008.05.27:16.32) :example 23j
DATABASE:TCFE6
W(MN)=1.5E-2, W(SI)=3E-3, P=1E5, N=1;
1200

1150

1100

1050

1000

950

900

TEMPERATURE_KELVIN
850

800
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS_FRACTION C
THERMO-CALC (2008.05.27:16.32) :example 23k
DATABASE:TCFE6
W(MN)=1.5E-2, W(SI)=3E-3, P=1E5, N=1;
1200

1150

1100

1050

1000

950

900

TEMPERATURE_KELVIN
850

800
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS_FRACTION C
THERMO-CALC (2008.05.27:16.33) :example 23l
DATABASE:TCFE6
T=1000, W(SI)=3E-3, P=1E5, N=1;
0.10
0.09
0.08
0.07
0.06
0.05
0.04
0.03

MASS_FRACTION MN
0.02
0.01
0
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS_FRACTION C
THERMO-CALC (2008.05.27:16.33) :example 23m
DATABASE:TCFE6
T=1000, W(SI)=3E-3, P=1E5, N=1;
0.10
0.09
0.08
0.07
0.06
0.05
0.04
0.03 BCC_A2+FCC_A1

MASS_FRACTION MN
0.02
0.01
0
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS_FRACTION C
THERMO-CALC (2008.05.27:16.33) :example 23n
DATABASE:TCFE6
T=1000, W(SI)=3.00903E-3, W(C)=3.00903E-3, P=1E5, N=1.;
40

W(MN)
15

5
10-3
0
0 0.02 0.04 0.06 0.08 0.10
X(*,C)
THERMO-CALC (2008.05.27:16.33) :example 23o
DATABASE:TCFE6
T=1000, W(SI)=3.00903E-3, W(C)=3.00903E-3, P=1E5, N=1.;
40

W(MN)
15

5
10-3
0
0 1 2 3 4 5 6 7 8
-3
10 W(*,C)
THERMO-CALC (2008.05.27:16.33) :example 23p
DATABASE:TCFE6
T=1000, W(SI)=3E-3, P=1E5, N=1;
0.10
0.09
0.08
0.07
0.06
0.05
0.04
0.03

MASS_FRACTION MN
0.02
0.01
0
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS_FRACTION C
THERMO-CALC (2008.05.27:16.33) :example 23q
DATABASE:TCFE6
T=1000, W(SI)=3E-3, P=1E5, N=1;
0.10
0.09
0.08
0.07
0.06
0.05
0.04
0.03

MASS_FRACTION MN
0.02
0.01
0
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS_FRACTION C
24

Simulation
of the silicon arc furnace
using the REACTOR module
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Use of the Thermo-Calc reactor for the silicon arc furnace
SYS: @@
SYS: @@ This is a very simple reactor model with output of gases at the top
SYS: @@ and output of condensed phases at the bottom. The gas phase from
SYS: @@ one segment will flow to higher segments, 80 % will react in the
SYS: @@ first above, 15% in the second above and 5 % in the third above.
SYS: @@ The condensed phases will flow downwards and all of it will go
SYS: @@ to the next lowest segment.
SYS: @@ Heat can be added at any module. The only way to specify the
SYS: @@ initial state of the reactants added to the reactor is to specify
SYS: @@ their heat content.
SYS: @@
SYS: @@ It is straightforward to add more facilities to this module and the
SYS: @@ source code to the reactor module is delivered with Thermo-Calc.
SYS: @@
SYS: @@ First fetch data
SYS: GO DAT
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: SW SSUB4
Current database: SGTE Substances Database v4

VA DEFINED
TDB_SSUB4:
TDB_SSUB4: @@ Define-species means that data for just these species will be retrieved
TDB_SSUB4: @@ Define-system would mean that data for all combinations of the elements
TDB_SSUB4: @@ would be retrieved and this is not necessary here.
TDB_SSUB4: DEF-SPECIES C C1O1 C1O2 C1SI1 C2 C3 N1O1 N2 N4SI3
C C1O1 C1O2
C1SI1 C2 C3
N1O1 N2 N4SI3
DEFINED
TDB_SSUB4: DEF-SP O O2 SI O1SI1 O2SI1
O O2 SI
O1SI1 O2SI1 DEFINED
TDB_SSUB4: GET
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

C1<G> T.C.R.A.S. Class: 1

C1O1<G> JANAF THERMOCHEMICAL TABLES SGTE **
CARBON MONOXIDE <GAS>
STANDARD STATE : CODATA KEY VALUE. /CP FROM JANAF PUB. 9/65
C1O2<G> T.C.R.A.S. Class: 2
CARBON DIOXIDE <GAS>
C1SI1<G> T.C.R.A.S. Class: 5
SILICON CARBIDE <GAS>
:
:
:
SI1 JANAF THERMOCHEMICAL TABLES SGTE **
SILICON
PUBLISHED BY JANAF AT 12/66 . MPT FROM NBS BULL. (IPTS-68)
--U.D. 31/10/85
O2SI1<TRIDYMITE> N.P.L.
Data from an assessment by T I Barry, reported in paper on CaO-SiO2
syst
by J R Taylor and A T Dinsdale, CALPHAD, 1990, 19(1), 71-88
-OK-
TDB_SSUB4: GO G
GIBBS ENERGY SYSTEM version 5.2
GES: CH-ST EL Y VA
ELEMENT VA SUSPENDED
SPECIES VA SUSPENDED
GES: L-ST
GAS CONSTANT IN USER ENERGY UNITS: 8.31451000E+00
1 BAR IN USER PRESSURE UNITS: 1.00000000E+05
CURRENT VALUE OF TEMPERATURE (KELVIN): 298.15
CURRENT VALUE OF PRESSURE (PASCAL): 1.00000000E+05

CURRENT NUMBER OF ELEMENT 4

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

-1 /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00 E0000000
0 VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00 E0000000
1 C GRAPHITE 1.2011E+01 1.0540E+03 5.7400E+00 08000000
2 N 1/2_MOLE_N2(GAS) 1.4007E+01 4.3350E+03 9.5751E+01 08000000
3 O 1/2_MOLE_O2(GAS) 1.5999E+01 4.3410E+03 1.0252E+02 08000000
4 SI DIAMOND_A4 2.8085E+01 3.2175E+03 1.8820E+01 08000000

CURRENT NUMBER OF PHASE 17

PHASE STATUS SUBLATTICES

1 GAS 88200000 1
2 BETA_QUARTZ 82200000 1
3 C1SI1_ALPHA 82200000 1
4 C1SI1_BETA 82200000 1
5 CRISTOBALITE 82200000 1
6 C_L 82200000 1
7 C_S 82200000 1
8 DIAMOND 82200000 1
9 LIQUID_SIO2 82200000 1
10 N4SI3_S 82200000 1
11 QUARTZ 82200000 1
12 QUARTZ_S2 82200000 1
13 SI_L 82200000 1
14 SI_S 82200000 1
15 TRIDYMITE 82200000 1
16 TRIDYMITE_S2 82200000 1
17 TRIDYMITE_S3 82200000 1

CURRENT NUMBER OF SPECIES 15

SPECIES STOICHIOMETRY
1 C 80800000 C
2 C1O1 00000000 C1O1
3 C1O2 00000000 C1O2
4 C1SI1 00000000 C1SI1
5 C2 00000000 C2
6 C3 00000000 C3
7 N 80800000 N
8 N1O1 00000000 N1O1
9 N2 00000000 N2
10 N4SI3 00000000 N4SI3
11 O 80800000 O
12 O1SI1 00000000 O1SI1
13 O2 00000000 O2
14 O2SI1 00000000 O2SI1
15 SI 80800000 SI
16 VA D1800000 VA

GES: GO R
Thermo-Calc REACTOR version 1.0 Feb 1992
REACTOR: ?
AMEND_INPUT CREATE_STAGE_BOXES LIST_RECORDS
AMEND_RECORD EQUILIBRATE MACRO-FILE-OPEN
BACK EXECUTE_POLY3_COMMAND READ_WORKSPACE
CHANGE_SURROUNDINGS EXIT SAVE_WORKSPACE
CONTINUE_SIMULATION GOTO_MODULE SET_INTERACTIVE
CREATE_DIVIDERS HELP SHOW_PROBE
CREATE_PIPES INFORMATION START_SIMULATION
CREATE_PROBE LIST_DESIGN
REACTOR: @@ Create a reactor with 4 segments which is heat controlled.
REACTOR: @@ At the top segment 1 mole of quartz (SiO2) and 1.8 mole of graphite (C)
REACTOR: @@ is added. A small amount of N is also added to simplify calculations.
REACTOR: @@ The reactants have room temperature.
REACTOR: @@ In the other three segments only heat is added.
REACTOR: @@
REACTOR: @@ A guess of the initial temperature in each segment must be provided.
REACTOR: @@
REACTOR: CREATE_STAGE
NUMBER OF STAGE BOXES /4/: 4
YOU MUST FIRST DEFINE FEED FROM SURROUNDINGS!
GIVE FEED TO SYSTEM: N(C)=1.8
Input temperature /298.15/:
GIVE FEED TO SYSTEM: N(O2SI1)=1
Input temperature /298.15/:
GIVE FEED TO SYSTEM: H=876000
GIVE FEED TO SYSTEM: N(N2)=4e-4
Input temperature /298.15/:
GIVE FEED TO SYSTEM:

GIVE FOR STAGE BOX 1

NAME: /SEGMENT_1/:
TYPE OF BOX /EQUILIBRIUM/: EQUILIBRIUM
Is the stage heat controlled? /Y/: Y
Initial guess of temperature? /1000/: 1750
Give initial amount:
Each phase may have a separate output, give these
Phase name /REST/: gas
Phase name /REST/: REST
GIVE FOR STAGE BOX 2
NAME: /SEGMENT_2/:
TYPE OF BOX /EQUILIBRIUM/: EQUILIBRIUM
Is the stage heat controlled? /Y/: Y
Initial guess of temperature? /1000/: 1900
Give initial amount:
Each phase may have a separate output, give these
Phase name /REST/: gas
Phase name /REST/: REST
GIVE FOR STAGE BOX 3
NAME: /SEGMENT_3/:
TYPE OF BOX /EQUILIBRIUM/: EQUILIBRIUM
Is the stage heat controlled? /Y/: Y
Initial guess of temperature? /1000/: 2050
Give initial amount:
Each phase may have a separate output, give these
Phase name /REST/: gas
Phase name /REST/: REST
GIVE FOR STAGE BOX 4
NAME: /SEGMENT_4/:
TYPE OF BOX /EQUILIBRIUM/: EQUILIBRIUM
Is the stage heat controlled? /Y/: Y
Initial guess of temperature? /1000/: 2200
Give initial amount:
Each phase may have a separate output, give these
Phase name /REST/: gas
Phase name /REST/: REST
REACTOR: l-r
Number: 0 name: SURROUNDINGS stage box at: 23,
Feed of C with 1.8000E+00 mol to record: -1
Feed of O2SI1 with 1.0000E+00 mol to record: -1
Feed of heat 8.7600E+05 J to record: -1
Feed of N2 with 4.0000E-04 mol to record: -1

Number: 1 name: SEGMENT_1 stage box at: 80, H controlled

Output for phase GAS to record: -1
Output for phase REST to record: -1

Number: 2 name: SEGMENT_2 stage box at: 137, H controlled

Output for phase GAS to record: -1
Output for phase REST to record: -1
Number: 3 name: SEGMENT_3 stage box at: 194, H controlled
Output for phase GAS to record: -1
Output for phase REST to record: -1

Number: 4 name: SEGMENT_4 stage box at: 251, H controlled

Output for phase GAS to record: -1
Output for phase REST to record: -1
REACTOR: @@ Create dividers, one for distributing the gas from segment 2 to 4
REACTOR: @@ one for splitting the heat feed and one for splitting the feed on N2
REACTOR: create-div
Number of dividers /4/: 5
Number of outputs for divider 1: /3/: 2
Percent of input to output 1: /100/: 80
Number of outputs for divider 2: /3/: 3
Percent of input to output 1: /100/: 80 15
Number of outputs for divider 3: /3/: 3
Percent of input to output 1: /100/: 80 15
Number of outputs for divider 4: /3/: 3
Percent of input to output 1: /100/: 85 10
Number of outputs for divider 5: /3/: 4
Percent of input to output 1: /100/: 25 25 25
REACTOR: l-r
Number: 0 name: SURROUNDINGS stage box at: 23,
Feed of C with 1.8000E+00 mol to record: -1
Feed of O2SI1 with 1.0000E+00 mol to record: -1
Feed of heat 8.7600E+05 J to record: -1
Feed of N2 with 4.0000E-04 mol to record: -1

Number: 1 name: SEGMENT_1 stage box at: 80, H controlled

Output for phase GAS to record: -1
Output for phase REST to record: -1

Number: 2 name: SEGMENT_2 stage box at: 137, H controlled

Output for phase GAS to record: -1
Output for phase REST to record: -1

Number: 3 name: SEGMENT_3 stage box at: 194, H controlled

Output for phase GAS to record: -1
Output for phase REST to record: -1

Number: 4 name: SEGMENT_4 stage box at: 251, H controlled

Output for phase GAS to record: -1
Output for phase REST to record: -1

Number: 5 name: DIVIDER_5 divider at: 308

80 % of input to record: -1
20 % of input to record: -1

Number: 6 name: DIVIDER_6 divider at: 336

80 % of input to record: -1
15 % of input to record: -1
5 % of input to record: -1

Number: 7 name: DIVIDER_7 divider at: 369

80 % of input to record: -1
15 % of input to record: -1
5 % of input to record: -1

Number: 8 name: DIVIDER_8 divider at: 402

85 % of input to record: -1
10 % of input to record: -1
5 % of input to record: -1

Number: 9 name: DIVIDER_9 divider at: 435

25 % of input to record: -1
25 % of input to record: -1
25 % of input to record: -1
25 % of input to record: -1
REACTOR: @@ Finally create the pipes between the segments first for the feed
REACTOR: c-pipe 0 1 1 8 9
Feed of C
Feed of O2SI1
Feed of heat
Input set to this divider
Feed of N2
Input set to this divider
NO MORE OUTPUT RECORDS
REACTOR: @@ All solid phases are assumed to go down one segment
REACTOR: @@ The gas phase is assumed to go up, 80% to the next segment,
REACTOR: @@ 15% to the second next and 5% to the third segment above.
REACTOR: @@ output from stage boxes
REACTOR: c-pipe 1 0 2
Output record for phase GAS
Output record for phase REST
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 2 5 3
Output record for phase GAS
Input set to this divider
Output record for phase REST
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 3 6 4
Output record for phase GAS
Input set to this divider
Output record for phase REST
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 4 7 0
Output record for phase GAS
Input set to this divider
Output record for phase REST
NO MORE OUTPUT RECORDS
REACTOR: @@ output from dividers
REACTOR: c-pipe 5 1 0
Output record for 80 % of input
Output record for 20 % of input
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 6 2 1 0
Output record for 80 % of input
Output record for 15 % of input
Output record for 5 % of input
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 7 3 2 1
Output record for 80 % of input
Output record for 15 % of input
Output record for 5 % of input
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 8 4 3 2
Output record for 85 % of input
Output record for 10 % of input
Output record for 5 % of input
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 9 1 2 3 4
Output record for 25 % of input
Output record for 25 % of input
Output record for 25 % of input
Output record for 25 % of input
NO MORE OUTPUT RECORDS
REACTOR: l-r
Number: 0 name: SURROUNDINGS stage box at: 23,
Feed of C with 1.8000E+00 mol to record: 1
Feed of O2SI1 with 1.0000E+00 mol to record: 1
Feed of heat 8.7600E+05 J to record: 8
Feed of N2 with 4.0000E-04 mol to record: 9

Number: 1 name: SEGMENT_1 stage box at: 80, H controlled

Output for phase GAS to record: 0
Output for phase REST to record: 2

Number: 2 name: SEGMENT_2 stage box at: 137, H controlled

Output for phase GAS to record: 5
Output for phase REST to record: 3

Number: 3 name: SEGMENT_3 stage box at: 194, H controlled

Output for phase GAS to record: 6
Output for phase REST to record: 4

Number: 4 name: SEGMENT_4 stage box at: 251, H controlled

Output for phase GAS to record: 7
Output for phase REST to record: 0
Number: 5 name: DIVIDER_5 divider at: 308
80 % of input to record: 1
20 % of input to record: 0

Number: 6 name: DIVIDER_6 divider at: 336

80 % of input to record: 2
15 % of input to record: 1
5 % of input to record: 0

Number: 7 name: DIVIDER_7 divider at: 369

80 % of input to record: 3
15 % of input to record: 2
5 % of input to record: 1

Number: 8 name: DIVIDER_8 divider at: 402

85 % of input to record: 4
10 % of input to record: 3
5 % of input to record: 2

Number: 9 name: DIVIDER_9 divider at: 435

25 % of input to record: 1
25 % of input to record: 2
25 % of input to record: 3
25 % of input to record: 4
REACTOR: save tcex24 y
REACTOR: @@ Now start the process
REACTOR: read tcex24
REACTOR:
REACTOR: @@ The output for each iteration will consist of the conditions set in
REACTOR: @@ each segment, and the user may select some state variables also,
REACTOR: @@ in this case NP($) meaning moles of stable phases
REACTOR: @@ After each loop the temperatures in all segments are listed
REACTOR: @@
REACTOR: @@ We want to achive a reactor where only Si<L> leaves at the bottom.
REACTOR: START
Max number of loops: /10/: 50
Output file: /SCREEN/:
Output conditions? /Y/:
Output variables: /T BP($)/: T BP($)
>>> DATA AT ITERATION 1 FROM STAGE 1
T=1750, P=1E5, N(C)=1.8, N(N)=2E-4, N(O)=2, N(SI)=1
DEGREES OF FREEDOM 0
T= 1.750000E+03
BP(GAS)=8.3899237E-3, BP(BETA_QUARTZ)=0, BP(C1SI1_ALPHA)=0,
BP(C1SI1_BETA)=3.9560635E-3, BP(CRISTOBALITE)=60.077021, BP(C_L)=0,
BP(C_S)=21.616235, BP(DIAMOND)=0, BP(LIQUID_SIO2)=0, BP(N4SI3_S)=0,
BP(QUARTZ)=0, BP(QUARTZ_S2)=0, BP(SI_L)=0, BP(SI_S)=0, BP(TRIDYMITE)=0,
BP(TRIDYMITE_S2)=0, BP(TRIDYMITE_S3)=0
>>> DATA AT ITERATION 1 FROM STAGE 2
T=1900, P=1E5, N(C)=1.7998, N(N)=2E-4, N(O)=1.9998, N(SI)=0.999999
DEGREES OF FREEDOM 0
T= 1.900000E+03
BP(GAS)=35.781375, BP(BETA_QUARTZ)=0, BP(C1SI1_ALPHA)=0,
BP(C1SI1_BETA)=23.515817, BP(CRISTOBALITE)=22.402821, BP(C_L)=0,
BP(C_S)=0, BP(DIAMOND)=0, BP(LIQUID_SIO2)=0, BP(N4SI3_S)=0, BP(QUARTZ)=0,
BP(QUARTZ_S2)=0, BP(SI_L)=0, BP(SI_S)=0, BP(TRIDYMITE)=0,
BP(TRIDYMITE_S2)=0, BP(TRIDYMITE_S3)=0
>>> DATA AT ITERATION 1 FROM STAGE 3
T=2050, P=1E5, N(C)=0.586488, N(N)=2E-4, N(O)=0.745729, N(SI)=0.959352
DEGREES OF FREEDOM 0
T= 2.050000E+03
BP(GAS)=1.1001909E-2, BP(BETA_QUARTZ)=0, BP(C1SI1_ALPHA)=0,
BP(C1SI1_BETA)=23.51327, BP(CRISTOBALITE)=0, BP(C_L)=0, BP(C_S)=0,
BP(DIAMOND)=0, BP(LIQUID_SIO2)=22.396537, BP(N4SI3_S)=0, BP(QUARTZ)=0,
BP(QUARTZ_S2)=0, BP(SI_L)=6.3106226E-4, BP(SI_S)=0, BP(TRIDYMITE)=0,
BP(TRIDYMITE_S2)=0, BP(TRIDYMITE_S3)=0
>>> DATA AT ITERATION 1 FROM STAGE 4
T=2200, P=1E5, N(C)=0.586424, N(N)=2E-4, N(O)=0.74552, N(SI)=0.959207
DEGREES OF FREEDOM 0
T= 2.200000E+03
BP(GAS)=27.369406, BP(BETA_QUARTZ)=0, BP(C1SI1_ALPHA)=0,
BP(C1SI1_BETA)=9.7781171, BP(CRISTOBALITE)=0, BP(C_L)=0, BP(C_S)=0,
BP(DIAMOND)=0, BP(LIQUID_SIO2)=0, BP(N4SI3_S)=0, BP(QUARTZ)=0,
BP(QUARTZ_S2)=0, BP(SI_L)=8.7657159, BP(SI_S)=0, BP(TRIDYMITE)=0,
BP(TRIDYMITE_S2)=0, BP(TRIDYMITE_S3)=0
================================
>>> DATA AT ITERATION 2 FROM STAGE 1
H=-9.69232E5, P=1E5, N(C)=2.78779, N(N)=4E-4, N(O)=3.04056, N(SI)=1.0527
DEGREES OF FREEDOM 0
T= 1.098651E+03
BP(GAS)=25.395954, BP(BETA_QUARTZ)=63.249404, BP(C1SI1_ALPHA)=0,
BP(C1SI1_BETA)=0, BP(CRISTOBALITE)=0, BP(C_L)=0, BP(C_S)=23.055463,
BP(DIAMOND)=0, BP(LIQUID_SIO2)=0, BP(N4SI3_S)=0, BP(QUARTZ)=0,
BP(QUARTZ_S2)=0, BP(SI_L)=0, BP(SI_S)=0, BP(TRIDYMITE)=0,
BP(TRIDYMITE_S2)=0, BP(TRIDYMITE_S3)=0
>>> DATA AT ITERATION 2 FROM STAGE 2
H=-8.37416E5, P=1E5, N(C)=1.97096, N(N)=3.9E-4, N(O)=2.2174, N(SI)=1.1133
DEGREES OF FREEDOM 0
T= 1.764644E+03
BP(GAS)=2.5771859E-2, BP(BETA_QUARTZ)=0, BP(C1SI1_ALPHA)=0,
BP(C1SI1_BETA)=0.19891751, BP(CRISTOBALITE)=66.592185, BP(C_L)=0,
BP(C_S)=23.605007, BP(DIAMOND)=0, BP(LIQUID_SIO2)=0, BP(N4SI3_S)=0,
BP(QUARTZ)=0, BP(QUARTZ_S2)=0, BP(SI_L)=0, BP(SI_S)=0, BP(TRIDYMITE)=0,
BP(TRIDYMITE_S2)=0, BP(TRIDYMITE_S3)=0
>>> DATA AT ITERATION 2 FROM STAGE 3
H=-7.72457E5, P=1E5, N(C)=2.24429, N(N)=3.6E-4, N(O)=2.81309, N(SI)=1.43588
DEGREES OF FREEDOM 0
T= 1.785830E+03
BP(GAS)=28.121361, BP(BETA_QUARTZ)=0, BP(C1SI1_ALPHA)=0,
BP(C1SI1_BETA)=21.054185, BP(CRISTOBALITE)=54.435284, BP(C_L)=0,
BP(C_S)=8.6836046, BP(DIAMOND)=0, BP(LIQUID_SIO2)=0, BP(N4SI3_S)=0,
BP(QUARTZ)=0, BP(QUARTZ_S2)=0, BP(SI_L)=0, BP(SI_S)=0, BP(TRIDYMITE)=0,
BP(TRIDYMITE_S2)=0, BP(TRIDYMITE_S3)=0
>>> DATA AT ITERATION 2 FROM STAGE 4
H=33660.3, P=1E5, N(C)=1.24807, N(N)=2E-4, N(O)=1.812, N(SI)=1.4311
DEGREES OF FREEDOM 0
T= 2.447572E+03
BP(GAS)=60.210328, BP(BETA_QUARTZ)=0, BP(C1SI1_ALPHA)=0,
BP(C1SI1_BETA)=0.5584814, BP(CRISTOBALITE)=0, BP(C_L)=0, BP(C_S)=0,
BP(DIAMOND)=0, BP(LIQUID_SIO2)=0, BP(N4SI3_S)=0, BP(QUARTZ)=0,
BP(QUARTZ_S2)=0, BP(SI_L)=23.407065, BP(SI_S)=0, BP(TRIDYMITE)=0,
BP(TRIDYMITE_S2)=0, BP(TRIDYMITE_S3)=0
================================
:
:
:

>>> DATA AT ITERATION 50 FROM STAGE 1

H=-9.91627E5, P=1E5, N(C)=2.84556, N(N)=6.784E-4, N(O)=3.8154, N(SI)=1.76988
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.475748, BP(BETA_QUARTZ)=0, BP(C1SI1_ALPHA)=0,
BP(C1SI1_BETA)=25.204308, BP(CRISTOBALITE)=68.127483, BP(C_L)=0,
BP(C_S)=8.1297561, BP(DIAMOND)=0, BP(LIQUID_SIO2)=0, BP(N4SI3_S)=0,
BP(QUARTZ)=0, BP(QUARTZ_S2)=0, BP(SI_L)=0, BP(SI_S)=0, BP(TRIDYMITE)=0,
BP(TRIDYMITE_S2)=0, BP(TRIDYMITE_S3)=0
>>> DATA AT ITERATION 50 FROM STAGE 2
H=-9.24205E5, P=1E5, N(C)=2.0559, N(N)=5.18E-4, N(O)=4.00492, N(SI)=2.7494
DEGREES OF FREEDOM 0
T= 2.062992E+03
BP(GAS)=61.98157, BP(BETA_QUARTZ)=0, BP(C1SI1_ALPHA)=0,
BP(C1SI1_BETA)=38.054155, BP(CRISTOBALITE)=0, BP(C_L)=0, BP(C_S)=0,
BP(DIAMOND)=0, BP(LIQUID_SIO2)=65.956461, BP(N4SI3_S)=0, BP(QUARTZ)=0,
BP(QUARTZ_S2)=0, BP(SI_L)=0, BP(SI_S)=0, BP(TRIDYMITE)=0,
BP(TRIDYMITE_S2)=0, BP(TRIDYMITE_S3)=0
>>> DATA AT ITERATION 50 FROM STAGE 3
H=-8.11307E5, P=1E5, N(C)=1.65476, N(N)=3.6E-4, N(O)=3.73665, N(SI)=2.88298
DEGREES OF FREEDOM 0
T= 2.083928E+03
BP(GAS)=67.390078, BP(BETA_QUARTZ)=0, BP(C1SI1_ALPHA)=0,
BP(C1SI1_BETA)=35.36872, BP(CRISTOBALITE)=0, BP(C_L)=0, BP(C_S)=0,
BP(DIAMOND)=0, BP(LIQUID_SIO2)=57.872886, BP(N4SI3_S)=0, BP(QUARTZ)=0,
BP(QUARTZ_S2)=0, BP(SI_L)=0, BP(SI_S)=0, BP(TRIDYMITE)=0,
BP(TRIDYMITE_S2)=0, BP(TRIDYMITE_S3)=0
>>> DATA AT ITERATION 50 FROM STAGE 4
H=9243.41, P=1E5, N(C)=0.882101, N(N)=2E-4, N(O)=1.92643, N(SI)=1.84532
DEGREES OF FREEDOM 0
T= 2.223483E+03
BP(GAS)=70.772932, BP(BETA_QUARTZ)=0, BP(C1SI1_ALPHA)=0, BP(C1SI1_BETA)=0,
BP(CRISTOBALITE)=0, BP(C_L)=0, BP(C_S)=0, BP(DIAMOND)=0,
BP(LIQUID_SIO2)=0, BP(N4SI3_S)=0, BP(QUARTZ)=0, BP(QUARTZ_S2)=0,
BP(SI_L)=22.471475, BP(SI_S)=0, BP(TRIDYMITE)=0, BP(TRIDYMITE_S2)=0,
BP(TRIDYMITE_S3)=0
================================
REACTOR: @@ Currently no nice output is provided in this module. Use POLY-3
REACTOR: @@ to list the constitution in each segment
REACTOR: GO P-3
POLY_3: L-E
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1004, label A0 , database: SSUB4

Conditions:
H=9243.41, P=1E5, N(C)=0.882101, N(N)=2E-4, N(O)=1.92643, N(SI)=1.84532
DEGREES OF FREEDOM 0

Temperature 2223.48 K (1950.33 C), Pressure 1.000000E+05

Number of moles of components 4.65405E+00, Mass in grams 9.32444E+01
Total Gibbs energy -1.35902E+06, Enthalpy 9.24341E+03, Volume 3.56321E-01

Component Moles W-Fraction Activity Potential Ref.stat

C 8.8210E-01 1.1363E-01 5.0909E-03 -9.7618E+04 SER
N 2.0000E-04 3.0044E-05 8.4815E-09 -3.4359E+05 SER
O 1.9264E+00 3.3054E-01 1.4658E-13 -5.4632E+05 SER
SI 1.8453E+00 5.5581E-01 1.5640E-03 -1.1944E+05 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 3.8539E+00, Mass 7.0773E+01, Volume fraction 1.0000E+00 Mass fractions:
O 4.35491E-01 SI 4.14767E-01 C 1.49703E-01 N 3.95829E-05
Constitution:
O1SI1 5.41812E-01 C1O2 2.03425E-05 C 2.35251E-10 O2 9.77965E-14
C1O1 4.57645E-01 O2SI1 1.70445E-06 N1O1 7.37233E-11
SI 4.69565E-04 C1SI1 3.44130E-09 C3 4.10868E-12
N2 5.18835E-05 O 9.79916E-10 C2 3.46768E-12

SI_L Status ENTERED Driving force 0.0000E+00

Moles 8.0012E-01, Mass 2.2471E+01, Volume fraction 0.0000E+00 Mass fractions:
SI 1.00000E+00 C 0.00000E+00 O 0.00000E+00 N 0.00000E+00
POLY_3: @@ This equilibrium is valid for the fourth segment. Note it is
POLY_3: @@ identified with number 1004. The other have numbers 1001, 1002 and 1003.
POLY_3: @@ Good luck for future work with this!
POLY_3: go sys
SYS: set-inter
SYS:SYS: CPU time 2 seconds
25

Simulation of steel refining

Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@ Raw iron used to produce steel usually has very high carbon and
SYS: @@ silicon content. Oxygen is thus blown into the furnace to burn off
SYS: @@ carbon. Lime (CaO) is added to form a slag with silica, and the slag
SYS: @@ can be removed. Alloying elements, such as Mn, Ni, Cr and V are added
SYS: @@ to produce desired steel. Since the reaction between oxygen and
SYS: @@ carbon will increase the temperature, scrap iron is added in order to
SYS: @@ keep the temperature constant (we assume the furnace is isolated
SYS: @@ and no heat is lost to the environment). This is a typical steel
SYS: @@ refining process.
SYS: @@
SYS: @@ This example simulates blowing oxygen into a liquid steel of one
SYS: @@ metric ton (1e6 grams) with 4 w/o C, 2 w/o Si and 1 w/o Mn. 100 moles
SYS: @@ of CaO (equivalent to 5.6 kg) is added. Keeping the enthalpy constant
SYS: @@ is the way to simulate the isolation of the furnace. The oxygen
SYS: @@ will react with carbon and increase the temperature. After blowing
SYS: @@ a certain amount of oxygen, scrap iron is added to keep the temperature
SYS: @@ constant.
SYS: @@
SYS: set-log ex25,,,
SYS: go d
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: @@ In this example we use data from the slag database
TDB_TCFE6: sw slag2
... the command in full is SWITCH_DATABASE
Current database: TCS Fe-containing Slag Database v1

FE O DEFINED
TDB_SLAG2: d-sys ca si mn c
... the command in full is DEFINE_SYSTEM
CA SI MN
C DEFINED
TDB_SLAG2: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/: CONSTITUENT
GAS:G :C C2 C3 C4 C5 C60 C1O1 C1O2 C2O1 C3O2 C1SI1 C1SI2 C2SI1
C5FE1O5 CA CA2 CA1O1 FE FE2 FE1O1 FE1O2 MN MN1O1 MN1O2 O O2 O3 O1SI1 O2SI1
O2SI2 SI SI2 SI3:
> The gaseous mixture is handled by the ideal gas model.
FE_LIQUID:L :C CA FE MN O SI:
> Fe-rich liquid mixture handled by Sigworth-Elliot-Hillert Model.
SLAG:L :A0_01_C00C04_12_SIO2 A0_01_C00C10_23_FE2O3 A0_01_C00C16_11_FEO
A0_01_C00C22_11_MNO A0_01_C00C27_11_CAO A0_01_C04C10_SIFE
A0_01_C04C16_SIFE A0_01_C04C22_SIMN A0_01_C04C27_SICA A0_01_C10C16_FEFE
A0_01_C10C22_FEMN A0_01_C10C27_FECA A0_01_C16C22_FEMN A0_01_C16C27_FECA
A0_01_C22C27_MNCA:
> Slag phase handled by Kapoor-Frohberg-Gaye Quasichemical Cell Model.
FEOLIQ :FEO:
> Pure FeO liquid phase.
SIO2 :SIO2:
FE2O3 :FE2O3:
WUSTITE :FEO:
MNO :MNO:
CAO :CAO:
CAO_SIO2 :CAO:SIO2:
CA3O3_SI2O4 :CAO:SIO2:
CA2O2_SIO2 :CAO:SIO2:
CA3O3_SIO2 :CAO:SIO2:
FE2O2_SIO2 :FEO:SIO2:
MNO_SIO2 :MNO:SIO2:
MN2O2_SIO2 :MNO:SIO2:
GRAPHITE :C:
TDB_SLAG2: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

POLY version 3.32, Dec 2007

POLY_3: @@ Assume we have one ton (1e6 gram) liquid steel with a composition
POLY_3: @@ set of 4 w/o C, 2 w/o Si and 1 w/o Mn.
POLY_3: s-c t=1673,p=1e5,b(fe)=1e6,w(c)=.04,w(si)=.02,w(mn)=.01
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1673, P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2
DEGREES OF FREEDOM 2
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ To remove Si, add a small amount of top slag consisting of
POLY_3: @@ pure lime (CaO), 5.6 kg equivalent to 100 moles of CaO
POLY_3: s-i-a n(cao)=100
... the command in full is SET_INPUT_AMOUNTS
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1673, P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100,
N(O)=100
DEGREES OF FREEDOM 0
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Prior to version R, in some cases one needs to use SET_ALL_START_VALUES to
POLY_3: @@ calculate stable equilibria. In version R, the Global Minimization
POLY_3: @@ procedure will automatically find the global minimum in Gibbs energy space.
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 2114 grid points in 2 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 11 s, total time 13 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: SLAG2

Conditions:
T=1673, P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100,
N(O)=100
DEGREES OF FREEDOM 0

Temperature 1673.00 K (1399.85 C), Pressure 1.000000E+05

Number of moles of components 2.26739E+04, Mass in grams 1.08130E+06
Total Gibbs energy -2.19006E+09, Enthalpy 1.32046E+09, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

C 3.6010E+03 4.0000E-02 7.5454E-02 -3.5947E+04 SER
CA 1.0000E+02 3.7065E-03 1.4244E-08 -2.5131E+05 SER
FE 1.7906E+04 9.2481E-01 7.1047E-04 -1.0084E+05 SER
MN 1.9682E+02 1.0000E-02 5.1231E-06 -1.6945E+05 SER
O 1.0000E+02 1.4796E-03 6.6380E-17 -5.1817E+05 SER
SI 7.7002E+02 2.0000E-02 1.3697E-06 -1.8780E+05 SER

FE_LIQUID Status ENTERED Driving force 0.0000E+00

Moles 2.2474E+04, Mass 1.0757E+06, Volume fraction 0.0000E+00 Mass fractions:
FE 9.29634E-01 SI 2.01042E-02 CA 6.94868E-07
C 4.02085E-02 MN 1.00521E-02 O 2.36693E-07

CAO Status ENTERED Driving force 0.0000E+00

Moles 1.9995E+02, Mass 5.6064E+03, Volume fraction 0.0000E+00 Mass fractions:
CA 7.14696E-01 C 0.00000E+00 FE 0.00000E+00
O 2.85304E-01 MN 0.00000E+00 SI 0.00000E+00

CA3O3_SIO2 Status ENTERED Driving force 0.0000E+00

Moles 1.2313E-02, Mass 3.1236E-01, Volume fraction 0.0000E+00 Mass fractions:
CA 5.26617E-01 SI 1.23010E-01 FE 0.00000E+00
O 3.50373E-01 C 0.00000E+00 MN 0.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: l-st ph
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
CAO ENTERED 0.00000000E+00 1.99954496E+02
CA3O3_SIO2 ENTERED 0.00000000E+00 1.23129805E-02
FE_LIQUID ENTERED 0.00000000E+00 2.24739656E+04
CA2O2_SIO2 ENTERED -1.47428604E-01 0.00000000E+00
GRAPHITE ENTERED -1.87047122E-01 0.00000000E+00
SLAG ENTERED -3.28308988E-01 0.00000000E+00
CA3O3_SI2O4 ENTERED -4.94210601E-01 0.00000000E+00
CAO_SIO2 ENTERED -1.01925287E+00 0.00000000E+00
GAS ENTERED -2.40053972E+00 0.00000000E+00
SIO2 ENTERED -3.67977814E+00 0.00000000E+00
MNO_SIO2 ENTERED -3.69974441E+00 0.00000000E+00
MN2O2_SIO2 ENTERED -3.77258386E+00 0.00000000E+00
MNO ENTERED -4.56640807E+00 0.00000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -4.82
FE2O2_SIO2 FEOLIQ WUSTITE FE2O3
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ The steel bath will be insulated so no heat disappears
POLY_3: @@ while blowing oxygen. This means that the enthalpy of the
POLY_3: @@ system is constant and the temperature may increase. Set these
POLY_3: @@ conditions
POLY_3: s-c h
... the command in full is SET_CONDITION
Value /1.32045762E+09/:
POLY_3: s-c t=none
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100, N(O)=100,
H=1.32046E9
DEGREES OF FREEDOM 0
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ When we calculate now we should get exactly the same temperature
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2114 grid points in 2 s
6 ITS, CPU TIME USED 13 SECONDS
POLY_3: sh t
... the command in full is SHOW_VALUE
T=1673.
POLY_3: @@ Voila! The same equilibrium calculated with different conditions
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: SLAG2

Conditions:
P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100, N(O)=100,
H=1.32046E9
DEGREES OF FREEDOM 0

Temperature 1673.00 K (1399.85 C), Pressure 1.000000E+05

Number of moles of components 2.26739E+04, Mass in grams 1.08130E+06
Total Gibbs energy -2.19006E+09, Enthalpy 1.32046E+09, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
C 3.6010E+03 4.0000E-02 7.5454E-02 -3.5947E+04 SER
CA 1.0000E+02 3.7065E-03 1.4244E-08 -2.5131E+05 SER
FE 1.7906E+04 9.2481E-01 7.1047E-04 -1.0084E+05 SER
MN 1.9682E+02 1.0000E-02 5.1231E-06 -1.6945E+05 SER
O 1.0000E+02 1.4796E-03 6.6380E-17 -5.1817E+05 SER
SI 7.7002E+02 2.0000E-02 1.3697E-06 -1.8780E+05 SER

FE_LIQUID Status ENTERED Driving force 0.0000E+00

Moles 2.2474E+04, Mass 1.0757E+06, Volume fraction 0.0000E+00 Mass fractions:
FE 9.29634E-01 SI 2.01042E-02 CA 6.94868E-07
C 4.02085E-02 MN 1.00521E-02 O 2.36693E-07

CAO Status ENTERED Driving force 0.0000E+00

Moles 1.9995E+02, Mass 5.6064E+03, Volume fraction 0.0000E+00 Mass fractions:
CA 7.14696E-01 C 0.00000E+00 FE 0.00000E+00
O 2.85304E-01 MN 0.00000E+00 SI 0.00000E+00

CA3O3_SIO2 Status ENTERED Driving force 0.0000E+00

Moles 1.2313E-02, Mass 3.1236E-01, Volume fraction 0.0000E+00 Mass fractions:
CA 5.26617E-01 SI 1.23010E-01 FE 0.00000E+00
O 3.50373E-01 C 0.00000E+00 MN 0.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Now set the oxygen content as independent variable
POLY_3: @@ and blow up to 2000 moles of O (i.e. 1000 moles of O2 i.e. 22.4 m3)
POLY_3: s-a-v 1
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: n(o)
Min value /0/: 100
Max value /1/: 2000
Increment /47.5/: 100
POLY_3: save tcex25 y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 100.000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 100.000 for:

FE_LIQUID
CA3O3_SIO2
CAO
Global check of removing phase at 1.66663E+02
Calculated 3 equilibria

Phase Region from 166.663 for:

FE_LIQUID
CA3O3_SIO2
Global check of adding phase at 1.66799E+02
Calculated 3 equilibria

Phase Region from 166.799 for:

FE_LIQUID
CA2O2_SIO2
CA3O3_SIO2
Global check of removing phase at 2.00157E+02
Calculated 4 equilibria

Phase Region from 200.157 for:

FE_LIQUID
CA2O2_SIO2
Global check of adding phase at 2.02166E+02
Calculated 3 equilibria

Phase Region from 202.166 for:

GAS
FE_LIQUID
CA2O2_SIO2
Global test at 1.00000E+03 .... OK
Global test at 2.00000E+03 .... OK
Terminating at 2000.00
Calculated 21 equilibria
*** Buffer saved on file: tcex25.POLY3
POLY_3: @@ Sometimes trouble here, error 1614 means all conditions not fullfilled.
POLY_3: @@ Try to start with more oxygen ...
POLY_3: read tcex25
... the command in full is READ_WORKSPACES
POLY_3:
POLY_3: s-c n(o)
... the command in full is SET_CONDITION
Value /100/: 200
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2114 grid points in 2 s
94 ITS, CPU TIME USED 13 SECONDS
POLY_3: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SLAG2

Conditions:
P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100, N(O)=200,
H=1.32046E9
DEGREES OF FREEDOM 0

Temperature 1723.42 K (1450.27 C), Pressure 1.000000E+05

Number of moles of components 2.27812E+04, Mass in grams 1.08302E+06
Total Gibbs energy -2.34831E+09, Enthalpy 1.32046E+09, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

C 3.6068E+03 4.0000E-02 6.5488E-02 -3.9060E+04 SER
CA 1.0000E+02 3.7006E-03 1.5356E-09 -2.9081E+05 SER
FE 1.7906E+04 9.2334E-01 6.2289E-04 -1.0577E+05 SER
MN 1.9713E+02 1.0000E-02 4.3101E-06 -1.7703E+05 SER
O 2.0000E+02 2.9545E-03 7.6249E-16 -4.9881E+05 SER
SI 7.7124E+02 2.0000E-02 1.2968E-06 -1.9424E+05 SER

FE_LIQUID Status ENTERED Driving force 0.0000E+00

Moles 2.2431E+04, Mass 1.0744E+06, Volume fraction 0.0000E+00 Mass fractions:
FE 9.30742E-01 SI 1.88553E-02 O 2.34486E-06
C 4.03204E-02 MN 1.00801E-02 CA 1.80134E-08

CA2O2_SIO2 Status ENTERED Driving force 0.0000E+00

Moles 3.4836E+02, Mass 8.5714E+03, Volume fraction 0.0000E+00 Mass fractions:
CA 4.65382E-01 SI 1.63060E-01 FE 0.00000E+00
O 3.71558E-01 C 0.00000E+00 MN 0.00000E+00

CA3O3_SIO2 Status ENTERED Driving force 0.0000E+00

Moles 1.4085E+00, Mass 3.5732E+01, Volume fraction 0.0000E+00 Mass fractions:
CA 5.26617E-01 SI 1.23010E-01 FE 0.00000E+00
O 3.50373E-01 C 0.00000E+00 MN 0.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ if still trouble, add that gas should be stable (gas dissolves all)
POLY_3: @@ by increasing oxygen content
POLY_3: l-st ph
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
CA3O3_SIO2 ENTERED 0.00000000E+00 1.40852525E+00
CA2O2_SIO2 ENTERED 0.00000000E+00 3.48355040E+02
FE_LIQUID ENTERED 0.00000000E+00 2.24314368E+04
SLAG ENTERED -1.46657534E-01 0.00000000E+00
CA3O3_SI2O4 ENTERED -2.50033970E-01 0.00000000E+00
GRAPHITE ENTERED -2.69878146E-01 0.00000000E+00
CAO ENTERED -4.78819867E-01 0.00000000E+00
CAO_SIO2 ENTERED -6.20216074E-01 0.00000000E+00
GAS ENTERED -1.30777329E+00 0.00000000E+00
SIO2 ENTERED -2.64147120E+00 0.00000000E+00
MNO_SIO2 ENTERED -2.76455450E+00 0.00000000E+00
MN2O2_SIO2 ENTERED -2.88391269E+00 0.00000000E+00
MNO ENTERED -3.75773352E+00 0.00000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -3.84
FE2O2_SIO2 FEOLIQ WUSTITE FE2O3
POLY_3: c-st p gas
... the command in full is CHANGE_STATUS
Status: /ENTERED/:
Start value, number of moles /0/: 1
POLY_3: s-c n(o)=300
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2114 grid points in 2 s
37 ITS, CPU TIME USED 13 SECONDS
POLY_3: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SLAG2

Conditions:
P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100, N(O)=300,
H=1.32046E9
DEGREES OF FREEDOM 0

Temperature 1737.41 K (1464.26 C), Pressure 1.000000E+05

Number of moles of components 2.28885E+04, Mass in grams 1.08474E+06
Total Gibbs energy -2.42505E+09, Enthalpy 1.32046E+09, Volume 1.41396E+01

Component Moles W-Fraction Activity Potential Ref.stat

C 3.6125E+03 4.0000E-02 5.9862E-02 -4.0675E+04 SER
CA 1.0000E+02 3.6947E-03 1.1359E-11 -3.6405E+05 SER
FE 1.7906E+04 9.2188E-01 6.0707E-04 -1.0700E+05 SER
MN 1.9745E+02 1.0000E-02 4.1965E-06 -1.7886E+05 SER
O 3.0000E+02 4.4248E-03 1.1809E-14 -4.6327E+05 SER
SI 7.7247E+02 2.0000E-02 1.2680E-06 -1.9614E+05 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.9576E+02, Mass 2.7425E+03, Volume fraction 1.0000E+00 Mass fractions:
O 5.71009E-01 MN 3.26864E-04 FE 1.77084E-05
C 4.28581E-01 SI 6.50792E-05 CA 9.33307E-08
Constitution:
C1O1 9.99604E-01 C2O1 3.60024E-11 O2 2.65004E-16
MN 1.66700E-04 FE1O1 2.16563E-11 C1SI1 1.89897E-16
C1O2 1.55481E-04 C2SI1 1.24191E-12 FE1O2 1.35522E-17
O1SI1 6.49233E-05 O 1.07250E-12 CA2 4.52820E-18
FE 8.88424E-06 CA1O1 1.56195E-13 MN1O2 4.07663E-18
CA 6.52467E-08 FE2 1.23188E-13 C5 7.36602E-20
O2SI2 4.12168E-10 C1SI2 3.31148E-14 SI3 6.62708E-20
O2SI1 2.76336E-10 C 3.19274E-14 C4 3.28485E-20
SI 2.45777E-10 C3 5.66532E-15 C5FE1O5 8.43862E-25
MN1O1 7.33238E-11 SI2 7.96419E-16 C60 1.00000E-30
C3O2 5.29278E-11 C2 6.41588E-16 O3 1.00000E-30

FE_LIQUID Status ENTERED Driving force 0.0000E+00

Moles 2.2343E+04, Mass 1.0734E+06, Volume fraction 0.0000E+00 Mass fractions:
FE 9.31632E-01 SI 1.89032E-02 O 3.16069E-05
C 3.93281E-02 MN 1.01049E-02 CA 8.34231E-13

CA2O2_SIO2 Status ENTERED Driving force 0.0000E+00

Moles 3.5000E+02, Mass 8.6118E+03, Volume fraction 0.0000E+00 Mass fractions:
CA 4.65382E-01 SI 1.63060E-01 FE 0.00000E+00
O 3.71558E-01 C 0.00000E+00 MN 0.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: save tcex25 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 300.000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 300.000 for:

GAS
FE_LIQUID
CA2O2_SIO2
Global test at 1.10000E+03 .... OK
Terminating at 2000.00
Calculated 20 equilibria

Phase Region from 300.000 for:

GAS
FE_LIQUID
CA2O2_SIO2
Global check of removing phase at 2.02166E+02
Calculated 3 equilibria

Phase Region from 202.166 for:

FE_LIQUID
CA2O2_SIO2
Global check of adding phase at 2.00157E+02
Calculated 3 equilibria

Phase Region from 200.157 for:

FE_LIQUID
CA2O2_SIO2
CA3O3_SIO2
Global check of removing phase at 1.66799E+02
Calculated 4 equilibria

Phase Region from 166.799 for:

FE_LIQUID
CA3O3_SIO2
Global check of adding phase at 1.66663E+02
Calculated 3 equilibria

Phase Region from 166.663 for:

FE_LIQUID
CA3O3_SIO2
CAO
Terminating at 100.000
Calculated 4 equilibria
*** Buffer saved on file: tcex25.POLY3
POLY_3:
POLY_3: @@ The calculations up to 2000 moles is saved on file. At this
POLY_3: @@ point we will change the conditions and start adding scrap in
POLY_3: @@ order to keep the temperature constant. However, the current
POLY_3: @@ equilibrium is at 100 moles of O so we must first make an
POLY_3: @@ interactive calculation at 2000 moles.
POLY_3: read tcex25
... the command in full is READ_WORKSPACES
POLY_3:
POLY_3: s-c n(o)
... the command in full is SET_CONDITION
Value /300/: 2005
POLY_3: @@ We choose the value a little bigger than 2000 moles as otherwise the
POLY_3: @@ upper limit of the previous calculation coinsides with the lower limit of
POLY_3: @@ this calculation and that will cause trouble
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2114 grid points in 2 s
30 ITS, CPU TIME USED 14 SECONDS
POLY_3: sh t
... the command in full is SHOW_VALUE
T=1948.7315
POLY_3: @@ We now want to keep the temperature constant by adding scrap
POLY_3: @@ Set the temperature as condition
POLY_3: s-c t
... the command in full is SET_CONDITION
Value /1948.731455/:
POLY_3:
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1948.73, P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100,
N(O)=2005, H=1.32046E9
DEGREES OF FREEDOM -1
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ we have too many conditions. Assuming the scrap is pure iron we can
POLY_3: @@ just release the condition on the amount of fe.
POLY_3: s-c b(fe)
... the command in full is SET_CONDITION
Value /1000000/: none
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1948.73, P=1E5, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100, N(O)=2005,
H=1.32046E9
DEGREES OF FREEDOM 0
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ It is rather special to have both enthalpy
POLY_3: @@ and temperature set as conditions.
POLY_3: @@ We must change the axis limits
POLY_3: s-a-v 1
... the command in full is SET_AXIS_VARIABLE
Condition /N(O)/:
Min value /100/: 2000
Max value /2000/: 4000
Increment /50/: 100
POLY_3: @@ We must not give a save command now as that would destroy the
POLY_3: @@ results from the previous step command.
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: normal
WARNING: The conditions saved on your file are different from those
set for this STEP or MAP command. You may have strange diagrams
when plotting unless you save the current conditions on a file.
NOTE: Saving will overwrite any previous results on the file.
Do you want to save on a file? /Y/: no
No initial equilibrium, using default
Step will start from axis value 2005.00
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 2005.00 for:

GAS
FE_LIQUID
CA2O2_SIO2
Global test at 2.80500E+03 .... OK
Global test at 3.80500E+03 .... OK
Global check of adding phase at 3.85992E+03
Calculated 21 equilibria

Phase Region from 3859.92 for:

GAS
FE_LIQUID
SLAG
CA2O2_SIO2
Global check of removing phase at 3.95443E+03
Calculated 4 equilibria

Phase Region from 3954.43 for:

GAS
FE_LIQUID
SLAG
Terminating at 4000.00
Calculated 4 equilibria

Phase Region from 2005.00 for:

GAS
FE_LIQUID
CA2O2_SIO2
Terminating at 2000.00
Calculated 4 equilibria
*** Buffer saved on file: tcex25.POLY3
POLY_3: @@ We shall now plot the combined results
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: @@ Use volume of added O2 as independent axis, 1 mole O2 is 0.0224 m3

POST: @@ Volume=.0224*(moles of O2)=0.0224*0.5*(moles of O)
POST: enter fun vo=0.0112*n(o);
... the command in full is ENTER_SYMBOL
POST: s-d-a x vo
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t-c
... the command in full is SET_DIAGRAM_AXIS
POST: @@ Set a nicer axis text
POST: s-a-t-s x n
... the command in full is SET_AXIS_TEXT_STATUS
AXIS TEXT : Volume O2 in m3
POST:
POST:
POST: set-title example 25a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Plot the amount of Fe (in grams!)
POST: s-d-a y b(fe)
... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use BF(*,FE) instead of B(FE)
POST: set-title example 25b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Plot the mass of all phases
POST: s-d-a y bp(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST:
POST: set-lab D
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 25c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Scale up the slag amount. Liquid slags come at the end only.
POST: s-s y n 0 10000
... the command in full is SET_SCALING_STATUS
POST: set-title example 25d
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Now plot the reason for all this -- the steel composition
POST: s-d-a y w(fe-l,*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST:
POST: set-title example 25e
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Scale up the diagram to get the important part
POST: s-s y n 0 .05
... the command in full is SET_SCALING_STATUS
POST: set-title example 25f
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Finally plot the oxygen partial pressure and carbon activity.
POST: @@ For the oxygen plot LN(activity)
POST: s-d-a y lnac(o2,gas)
... the command in full is SET_DIAGRAM_AXIS
POST: set-lab none
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 25g
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST:
POST:
POST: @@ For carbon do not forget to set reference state
POST: set-ref-state c gra * 1e5
... the command in full is SET_REFERENCE_STATE
You should set-diagram-axis for the activity/potential after this!
POST: s-d-a y ac c
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 25h
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST:
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 301 seconds
THERMO-CALC (2008.05.27:16.43) :example 25a
DATABASE:SLAG2
P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100, H=1.32046E9;
1700

1650

1600

1550

1500

1450

TEMPERATURE_CELSIUS
1400

1350
0 5 10 15 20 25 30 35 40 45
Volume O2 in m3
THERMO-CALC (2008.05.27:16.43) :example 25b
DATABASE:SLAG2
P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100, H=1.32046E9;
116

114

112

110

108

B(FE)
106

104

102

100
104
98
0 5 10 15 20 25 30 35 40 45
Volume O2 in m3
THERMO-CALC (2008.05.27:16.43) :example 25c
DATABASE:SLAG2
P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100, H=1.32046E9;
12 22
1:VO,BP(GAS)
2
2:VO,BP(FE_LIQUID)
22 2 2 2 3:VO,BP(CA2O2_SIO2)
4:VO,BP(CA3O3_SIO2)
10 5:VO,BP(CAO)
6:VO,BP(SLAG)

BP(*)
4

2
11
105 1
1
433
54 1
1 3 3 3 3
66
0
0 5 10 15 20 25 30 35 40 45
Volume O2 in m3
THERMO-CALC (2008.05.27:16.43) :example 25d
DATABASE:SLAG2
P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100, H=1.32046E9;
10 3:VO,BP(CA2O2_SIO2)
1:VO,BP(GAS)
9 33 3 3 3 3 4:VO,BP(CA3O3_SIO2)
5:VO,BP(CAO)
6:VO,BP(SLAG)
8 4

7
6
5

BP(*)
4
3 1

2
1
3
10
54 6
0
0 5 10 15 20 25 30 35 40 45
Volume O2 in m3
THERMO-CALC (2008.05.27:16.43) :example 25e
DATABASE:SLAG2
P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100, H=1.32046E9;
1.0 3 33 1:VO,W(FE_LIQUID,C)
33 3 3 3
2:VO,W(FE_LIQUID,CA)
0.9 3:VO,W(FE_LIQUID,FE)
4:VO,W(FE_LIQUID,MN)
5:VO,W(FE_LIQUID,O)
0.8 6:VO,W(FE_LIQUID,SI)

0.7
0.6
0.5

W(FE-L,*)
0.4
0.3
0.2
0.1
11 1 1 1
6
44 4 6 6
4 646
1
26
526
5 2
5 2 45 2
5 12 456 214
5 2
5
0
0 5 10 15 20 25 30 35 40 45
Volume O2 in m3
THERMO-CALC (2008.05.27:16.43) :example 25f
DATABASE:SLAG2
P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100, H=1.32046E9;
50 1:VO,W(FE_LIQUID,C)
2:VO,W(FE_LIQUID,CA)
45 4:VO,W(FE_LIQUID,MN)
5:VO,W(FE_LIQUID,O)
11 1 6:VO,W(FE_LIQUID,SI)
40
35
1
30
25
1
6 6 6 66

W(FE-L,*)
20 66 6

15 1
44 4 4 4 4 44
10
11
5
-3
10
55
2252 2 5 5
2 2 5 5
252
0
0 5 10 15 20 25 30 35 40 45
Volume O2 in m3
THERMO-CALC (2008.05.27:16.43) :example 25g
DATABASE:SLAG2
P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100, H=1.32046E9;
-26
-28
-30
-32
-34
-36
-38
-40

LNAC(O2,GAS)
-42
-44
-46
-48
0 5 10 15 20 25 30 35 40 45
Volume O2 in m3
THERMO-CALC (2008.05.27:16.43) :example 25h
DATABASE:SLAG2
P=1E5, B(FE)=1E6, W(C)=4E-2, W(SI)=2E-2, W(MN)=1E-2, N(CA)=100, H=1.32046E9;
0.9

0.8

0.7

0.6

0.5

0.4

ACTIVITY C
0.3

0.2

0.1

0
0 5 10 15 20 25 30 35 40 45
Volume O2 in m3
26

Plotting of the partial pressure

of gas species along the solubility lines
in the As-Ga Phase diagram
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Example of plotting the partial pressures of a gas along the
SYS: @@ solubility lines in a phase diagram.
SYS: @@ The system is As-Ga.
SYS: @@ The calculation makes it possible to monitor the input gases to
SYS: @@ a process of depositing solid AsGa
SYS: @@
SYS: set-log ex26,,,,
SYS: go d
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: @@ At present the data is taken from the special III-V database
TDB_TCFE6: @@ These data will eventually be incorporated in the SGTE solution database
TDB_TCFE6: sw
... the command in full is SWITCH_DATABASE
Use one of these databases

TCFE6 = TCS Steels/Fe-Alloys Database v6

DATABASE NAME /TCFE6/: pg35

Current database: G35 Binary Semi-Conductors TDB v1

VA DEFINED
AL1G AL2G ALASG
ALPG ALP2G ALSBG
REJECTED
AS1G ASGAG ASING
AS2G AS3G AS4G
REJECTED
GA1G GA2G GAPG
GASBG GASB2G REJECTED
IN1G IN2G INPG
INSBG INSB2G REJECTED
P1G P2G P4G
SB1G SB2G SB3G
SB4G REJECTED
TDB_PG35: d-sys as ga
... the command in full is DEFINE_SYSTEM
AS GA DEFINED
TDB_PG35: @@ Reject all but the stable phases in this system
TDB_PG35: rej ph /all
... the command in full is REJECT
GAS:G LIQUID FCC_A1
FCC_B3 BCT_A5 BCT_A6
P_RED ASP RHOMBO_A7
ORTHO GA_GAMMA REJECTED
TDB_PG35: rest ph liq rhom ortho fcc_b3 gas:g
... the command in full is RESTORE
LIQUID RHOMBO_A7 ORTHO
FCC_B3 GAS:G RESTORED
TDB_PG35: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/: CONSTITUENTS
GAS:G :AS1 AS2 AS3 AS4 AS1GA1 GA1 GA2:
> Gas mixture phase: using ideal gas model
LIQUID :AS GA:
> Liquid mixture phase: Metallic species Al-As-Ga-In-P-Sb
FCC_B3 :GA:AS:
> FCC_B3 solution phase: for the complete Al-As-Ga-In-P-Sb system
RHOMBO_A7 :AS:
> RHOMBO_A7 solution phase: for the As-Sb binary join only
ORTHO :GA:
TDB_PG35: @?<Hit_return_to_continue>
TDB_PG35: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’PG35 - ISC Group III-V Binary Simiconductors Database (V1.1), developed

by Informal cientific Collaboration Group (Ansara I., Chatillon C.,
Lukas H.L., Nishizawa T., Ohtani H., Ishida K., Hillert M., Sundman B.,
Argent B.B., Watson A., Chart T. G., and Anderson T.), 1994, as
published data [A Binary Database for III-V Compound Semiconductor
Systems, Calphad, 18, 177-222] and provided by TCSAB. ’
-OK-
TDB_PG35: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: @@ Set conditions at the As rich side of the system.
POLY_3: @@ We want to calculate the metastable system whithout gas phase
POLY_3: @@ but later plot the gas constitution. Thus set gas to be dormant.
POLY_3: s-c t=1200 p=1e5 n=1 x(ga)=.3
... the command in full is SET_CONDITION
POLY_3: c-s p gas=dor
... the command in full is CHANGE_STATUS
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 140 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: x
Output from POLY-3, equilibrium = 1, label A0 , database: PG35

Conditions:
T=1200, P=1E5, N=1, X(GA)=0.3
DEGREES OF FREEDOM 0

Temperature 1200.00 K ( 926.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 7.33623E+01
Total Gibbs energy -8.75968E+04, Enthalpy 1.20850E+04, Volume 0.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

AS 7.0000E-01 7.0000E-01 1.2211E-03 -6.6929E+04 SER
GA 3.0000E-01 3.0000E-01 1.2244E-06 -1.3582E+05 SER

GAS Status DORMANT Driving force 8.1507E-01

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
AS 1.00000E+00 GA 9.09718E-11
Constitution:
AS4 9.80210E-01 AS1 2.30505E-07 GA2 1.87160E-17
AS2 1.77817E-02 GA1 3.55191E-10
AS3 2.00768E-03 AS1GA1 5.27773E-12

LIQUID Status ENTERED Driving force 0.0000E+00

Moles 5.0575E-01, Mass 3.7617E+01, Volume fraction 0.0000E+00 Mole fractions:
AS 8.95449E-01 GA 1.04551E-01

FCC_B3 Status ENTERED Driving force 0.0000E+00

Moles 4.9425E-01, Mass 3.5745E+01, Volume fraction 0.0000E+00 Mole fractions:
AS 5.00000E-01 GA 5.00000E-01
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Note that the gas would like to be stable (driving force positive)
POLY_3: @@ but it is not allowed to form as it is dormant.
POLY_3: l-st ph
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
LIQUID ENTERED 0.00000000E+00 5.05753875E-01
FCC_B3 ENTERED 0.00000000E+00 4.94246125E-01
RHOMBO_A7 ENTERED -4.05904476E-01 0.00000000E+00
ORTHO ENTERED -6.64422975E+00 0.00000000E+00
GAS DORMANT 8.15065838E-01
POLY_3: @@ The phase diagram is calculated with the composition and
POLY_3: @@ temperature on the axis as usual
POLY_3: s-a-v 1 x(ga)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .025
POLY_3: s-a-v 2 t
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 300
Max value /1/: 2000
Increment /42.5/: 25
POLY_3: @@ For an explanation of these symbols see below
POLY_3: ent fun pas1=0.4343*lnacr(as1,gas);
... the command in full is ENTER_SYMBOL
POLY_3: ent fun pas2=0.4343*lnacr(as2,gas);
... the command in full is ENTER_SYMBOL
POLY_3: ent fun pas3=0.4343*lnacr(as3,gas);
... the command in full is ENTER_SYMBOL
POLY_3: ent fun pas4=0.4343*lnacr(as4,gas);
... the command in full is ENTER_SYMBOL
POLY_3: ent fun pasga=0.4343*lnacr(as1ga1,gas);
... the command in full is ENTER_SYMBOL
POLY_3: ent fun pga1=0.4343*lnacr(ga1,gas);
... the command in full is ENTER_SYMBOL
POLY_3: ent tab pp
... the command in full is ENTER_SYMBOL
Variable(s): pas1 pas2 pas3 pas4 pasga pga1;
POLY_3:
POLY_3: l-sym
... the command in full is LIST_SYMBOLS
DEFINED FUNCTIONS AND VARIABLES%
PAS1=.4343*LNACR(AS1,GAS)
PAS2=.4343*LNACR(AS2,GAS)
PAS3=.4343*LNACR(AS3,GAS)
PAS4=.4343*LNACR(AS4,GAS)
PASGA=.4343*LNACR(AS1GA1,GAS)
PGA1=.4343*LNACR(GA1,GAS)
DEFINED TABLES
PP=PAS1, PAS2, PAS3, PAS4, PASGA, PGA1
POLY_3: @?<Hit_return_to_continue>
POLY_3: ent fun dd=0.4343*dgf(gas);
... the command in full is ENTER_SYMBOL
POLY_3: ent fun qas1=log10(y(gas,as1))+dd;
... the command in full is ENTER_SYMBOL
POLY_3: ent fun qas2=log10(y(gas,as2))+dd;
... the command in full is ENTER_SYMBOL
POLY_3: ent fun qas3=log10(y(gas,as3))+dd;
... the command in full is ENTER_SYMBOL
POLY_3: ent fun qas4=log10(y(gas,as4))+dd;
... the command in full is ENTER_SYMBOL
POLY_3: ent fun qasga=log10(y(gas,as1ga1))+dd;
... the command in full is ENTER_SYMBOL
POLY_3: ent fun qga1=log10(y(gas,ga1))+dd;
... the command in full is ENTER_SYMBOL
POLY_3: ent tab qq
... the command in full is ENTER_SYMBOL
Variable(s): qas1 qas2 qas3 qas4 qasga qga1;
POLY_3:
POLY_3: ent fun it=1000/T;
... the command in full is ENTER_SYMBOL
POLY_3: save tcex26 y
... the command in full is SAVE_WORKSPACES
POLY_3: l-sym
... the command in full is LIST_SYMBOLS
DEFINED FUNCTIONS AND VARIABLES%
PAS1=.4343*LNACR(AS1,GAS)
PAS2=.4343*LNACR(AS2,GAS)
PAS3=.4343*LNACR(AS3,GAS)
PAS4=.4343*LNACR(AS4,GAS)
PASGA=.4343*LNACR(AS1GA1,GAS)
PGA1=.4343*LNACR(GA1,GAS)
DD=.4343*DGF(GAS)
QAS1= LOG10(Y(GAS,AS1) )+DD
QAS2= LOG10(Y(GAS,AS2) )+DD
QAS3= LOG10(Y(GAS,AS3) )+DD
QAS4= LOG10(Y(GAS,AS4) )+DD
QASGA= LOG10(Y(GAS,AS1GA1) )+DD
QGA1= LOG10(Y(GAS,GA1) )+DD
IT=1000/T
DEFINED TABLES
PP=PAS1, PAS2, PAS3, PAS4, PASGA, PGA1
QQ=QAS1, QAS2, QAS3, QAS4, QASGA, QGA1
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Map follows all lines in the phase diagram
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 2.500E-01 3.100E+02

** FCC_B3
RHOMBO_A7
*** Buffer saved on file: tcex26.POLY3
Calculated.. 2 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 2.500E-01 3.000E+02

** FCC_B3
RHOMBO_A7
Calculated. 32 equilibria

Phase region boundary 3 at: 2.500E-01 1.067E+03

** FCC_B3
** LIQUID
RHOMBO_A7

Phase region boundary 4 at: 2.345E-02 1.067E+03

** LIQUID
RHOMBO_A7
Calculated 10 equilibria

:
:
:

Phase region boundary 32 at: 5.817E-01 1.468E+03

** FCC_B3
LIQUID
Calculated. 34 equilibria
Terminating at known equilibrium

Phase region boundary 33 at: 5.817E-01 1.468E+03

** FCC_B3
LIQUID
Calculated. 54 equilibria
Terminating at known equilibrium

Phase region boundary 34 at: 7.450E-01 9.995E+02

** FCC_B3
LIQUID
Calculated. 74 equilibria
Terminating at known equilibrium

Phase region boundary 35 at: 7.450E-01 9.995E+02

** FCC_B3
LIQUID
Calculated. 29 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: tcex26.POLY3
CPU time for maping 4 seconds
POLY_3: @@ Now we plot this in the post processor
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x m-f ga

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t
... the command in full is SET_DIAGRAM_AXIS
POST: s-l d
... the command in full is SET_LABEL_CURVE_OPTION
POST:
POST: set-title example 26a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ This is the traditional phase diagram.
POST: @@
POST: @@ Now those who work with this system is interested to know the
POST: @@ partial pressures of the different gas species along the
POST: @@ solubility lines. As Thermo-Calc saves the complete description of
POST: @@ all tie-lines calculated in a MAP or STEP command, even for
POST: @@ dormat phases, we can now plot these.
POST: @@ The partial pressures of a species in the gas is equal to the
POST: @@ fraction of that species if the gas is stable (Dalton’s law)
POST: @@ If the gas is not stable one must add the driving force per
POST: @@ formula unit of the gas (the formula unit depends on the species)
POST: @@
POST: @@ We can obtain directly the activity of a gas species using the
POST: @@ state variable acr(species,gas) which will have as
POST: @@ reference state a pure gas of the species itself. The state variable
POST: @@ lnacr(species,gas) is the natural logarithm of this quantity. To make
POST: @@ it into log10 one must multiply by 0.4343
POST: @@
POST: s-d-a y pp
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: @@ plot againt the inverse of temperature
POST: s-d-a x it
... the command in full is SET_DIAGRAM_AXIS
POST: l-sy
... the command in full is LIST_SYMBOLS
DEFINED CONSTANTS
ZERO=0
DEFINED FUNCTIONS AND VARIABLES%
PAS1=.4343*LNACR(AS1,GAS)
PAS2=.4343*LNACR(AS2,GAS)
PAS3=.4343*LNACR(AS3,GAS)
PAS4=.4343*LNACR(AS4,GAS)
PASGA=.4343*LNACR(AS1GA1,GAS)
PGA1=.4343*LNACR(GA1,GAS)
DD=.4343*DGF(GAS)
QAS1= LOG10(Y(GAS,AS1) )+DD
QAS2= LOG10(Y(GAS,AS2) )+DD
QAS3= LOG10(Y(GAS,AS3) )+DD
QAS4= LOG10(Y(GAS,AS4) )+DD
QASGA= LOG10(Y(GAS,AS1GA1) )+DD
QGA1= LOG10(Y(GAS,GA1) )+DD
IT=1000/T
TEMP_C=T-273.15
DEFINED TABLES
PP=PAS1, PAS2, PAS3, PAS4, PASGA, PGA1
QQ=QAS1, QAS2, QAS3, QAS4, QASGA, QGA1
POST: set-title example 26b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Now make the plot readable by adding axis text and labels
POST: s-s x n 0.5 1.5
... the command in full is SET_SCALING_STATUS
POST: s-s y n -25 5
... the command in full is SET_SCALING_STATUS
POST: s-a-text x n 1000/T
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-a-text y n Partial Pressure
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 26c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-interactive
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 6 seconds
THERMO-CALC (2008.05.27:16.44) :example 26a
DATABASE:PG35
P=1E5, N=1
1600 1:FCC_B3
2:RHOMBO_A7
1 3:LIQUID
1400 3 4:ORTHO

1200
2
3

1000

T
800
2 1
600

400
1 3
4

200
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION GA
THERMO-CALC (2008.05.27:16.44) :example 26b
DATABASE:PG35
P=1E5, N=1
1
23
4
56 1
4
3
2
65
56 654321 5
4
3
2
1
6
0 1:IT, PAS1
2:IT, PAS2
-1 3:IT, PAS3
4:IT, PAS4
5:IT, PASGA
-2 1
5 6:IT, PGA1

-3

-4 2

-5

TABLE PP
-6 3

-7

-8
9 4
10
-9
0.5 1.0 1.5 2.0 2.5 3.0 3.5
FUNCTION IT
THERMO-CALC (2008.05.27:16.44) :example 26c
DATABASE:PG35
P=1E5, N=1
5 1:IT, PAS1
2:IT, PAS2
4 3:IT, PAS3
4:IT, PAS4
0 2 5:IT, PASGA
2 3 4
6:IT, PGA1
4
136
-5 2
1
5 3

-10 6
5
1
-15 6

Partial Pressure
6
5

-20 5

-25
0.5 1.0 1.5
1000/T
27

CVD calculations
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Example of CVD calculation
SYS: @@
SYS: @@
SYS: @@ Get data from database
SYS: set-log ex27,,,,
SYS: go d
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw ssub4
... the command in full is SWITCH_DATABASE
Current database: SGTE Substances Database v4

VA DEFINED
TDB_SSUB4:
TDB_SSUB4: d-sys h cl ar w si
... the command in full is DEFINE_SYSTEM
H CL AR
W SI DEFINED
TDB_SSUB4: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

AR1<G> HULTGREN SELECTED VAL 1973 SGTE **

ARGON <GAS>
STANDARD STATE : CODATA KEY VALUE .
CL1<G> T.C.R.A.S. Class: 1
CHLORINE <MONATOMIC GAS>
CL10W2<G> JANAF THERMOCHEMICAL TABLES SGTE
TUNGSTEN PENTACHLORIDE <GAS>
PUBLISHED BY JANAF AT 12/66
:
:
:
SI2W1 VAHLAS ET AL **
from Vahlas et al Calphad 13(3) (1989) 273
SI3W5 VAHLAS ET AL **
from Vahlas et al Calphad 13(3) (1989) 273
SI1 JANAF THERMOCHEMICAL TABLES SGTE **
SILICON
PUBLISHED BY JANAF AT 12/66 . MPT FROM NBS BULL. (IPTS-68)
--U.D. 31/10/85
W1 S.G.T.E. **
Data from SGTE Unary DB
-OK-
TDB_SSUB4: @@
TDB_SSUB4: @@ Calculations are made in POLY-3 module
TDB_SSUB4: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: @@
POLY_3: @@ In poly-3 you define new components
POLY_3: def-com ar cl4w1 cl2h2si1 h2 cl1h1
... the command in full is DEFINE_COMPONENTS
POLY_3: l-st c
... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
AR ENTERED SER
CL4W1 ENTERED SER
CL2H2SI1 ENTERED SER
H2 ENTERED SER
CL1H1 ENTERED SER
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@
POLY_3: @@ Set conditions for input of gases. This may be tricky. The best
POLY_3: @@ is probably to set amounts equal to moles/minutes or something
POLY_3: @@ like that. In this case we had initial partial pressures of
POLY_3: @@ argon 0.9 atm, WCL4 1e-5..0.1 SiH2Cl2 1e-5..0.1 unkown presure of H2
POLY_3: @@ and no addition of HCl nor Cl (?).
POLY_3: s-c n=1 x(ar)=.9 x(cl2h2si)=1e-3 x(cl4w)=.001 x(cl1h1)=0
... the command in full is SET_CONDITION
POLY_3: @@
POLY_3: @@ At the reaction zone T=1000 and total pressure is 1 atm
POLY_3: s-c t=1000 p=101325
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
N=1, X(AR)=0.9, X(CL2H2SI1)=1E-3, X(CL4W1)=1E-3, X(CL1H1)=0, T=1000,
P=1.01325E5
DEGREES OF FREEDOM 0
POLY_3: @@
POLY_3: @@ Save what we have done so far on a file if something happens ...
POLY_3: @@ and then calculate and list the results
POLY_3: save tcex27 y
... the command in full is SAVE_WORKSPACES
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 481 grid points in 0 s
Found the set of lowest grid points in 0 s
Global minimization failed, error code 1611
TOO MANY ITERATIONS
. Using normal POLY minimization.

*** ERROR 1611 IN QEQUIL

*** TOO MANY ITERATIONS
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: SSUB4

Conditions:
N=1, X(AR)=0.9, X(CL2H2SI1)=1E-3, X(CL4W1)=1E-3, X(CL1H1)=0, T=1000,
P=1.01325E5
DEGREES OF FREEDOM 0

Temperature 1000.00 K ( 726.85 C), Pressure 1.013250E+05

Number of moles of components 1.00000E+00, Mass in grams 3.65794E+01
Total Gibbs energy -1.67366E+05, Enthalpy 1.44993E+04, Volume 8.21115E-02

Component Moles W-Fraction Activity Potential Ref.stat

AR 9.0040E-01 9.8332E-01 2.0887E-09 -1.6618E+05 SER
CL4W1 1.0072E-03 8.9667E-03 2.8094E-44 -8.3379E+05 SER
CL2H2SI1 1.0004E-03 2.7625E-03 2.9863E-46 -8.7157E+05 SER
H2 9.8043E-02 5.4029E-03 2.5012E-09 -1.6468E+05 SER
CL1H1 -4.5152E-04-4.5006E-04 2.5403E-15 -2.7942E+05 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.0006E+00, Mass 3.6464E+01, Volume fraction 1.0000E+00 Mass fractions:
AR 9.86422E-01 CL4W1 3.40419E-03 CL1H1 2.05229E-03
H2 5.35075E-03 CL2H2SI1 2.77125E-03
Constitution:
AR 8.99812E-01 CL2 1.01269E-08 H4SI1 7.49297E-24
H2 9.86994E-02 H 7.09129E-10 CL1W1 2.01853E-27
CL4SI1 9.99597E-04 CL3SI1 8.12332E-12 H3SI1 5.18742E-28
CL4W1 3.52936E-04 CL2H2SI1 6.87718E-13 H2SI1 4.62178E-28
CL1H1 1.07565E-04 CL2SI1 5.57966E-13 H1SI1 1.85916E-29
CL2W1 2.79245E-05 CL6W1 3.48822E-13 W 1.00045E-30
CL3H1SI1 1.94879E-07 CL1H3SI1 6.72051E-15 H6SI2 1.00045E-30
CL3W1 3.96191E-08 CL10W2 1.70267E-18 SI 1.00045E-30
CL 3.88763E-08 CL1H1SI1 3.45353E-20 SI2 1.00045E-30
CL5W1 1.75943E-08 CL1SI1 2.14104E-21 SI3 1.00045E-30

W_S Status ENTERED Driving force 0.0000E+00

Moles-6.2600E-04, Mass 1.1509E-01, Volume fraction 0.0000E+00 Mass fractions:
CL4W1 1.77135E+00 AR 0.00000E+00 CL1H1 -7.93275E-01
H2 2.19287E-02 CL2H2SI1 0.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ To get into the single phase Si3W5 area, reduce x(cl4w1) a little
POLY_3: s-c x(cl4w1)=.0008
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSUB4

Conditions:
N=1, X(AR)=0.9, X(CL2H2SI1)=1E-3, X(CL4W1)=8E-4, X(CL1H1)=0, T=1000,
P=1.01325E5
DEGREES OF FREEDOM 0

Temperature 1000.00 K ( 726.85 C), Pressure 1.013250E+05

Number of moles of components 1.00000E+00, Mass in grams 3.65127E+01
Total Gibbs energy -1.67377E+05, Enthalpy 1.46284E+04, Volume 8.21629E-02

Component Moles W-Fraction Activity Potential Ref.stat

AR 9.0000E-01 9.8468E-01 2.0874E-09 -1.6618E+05 SER
CL4W1 8.0000E-04 7.1353E-03 1.0761E-57 -1.0906E+06 SER
CL2H2SI1 1.0000E-03 2.7663E-03 3.4267E-40 -7.5555E+05 SER
H2 9.8200E-02 5.4214E-03 2.4680E-09 -1.6479E+05 SER
CL1H1 1.3410E-15 1.3388E-15 1.4363E-18 -3.4160E+05 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.0013E+00, Mass 3.6352E+01, Volume fraction 1.0000E+00 Mass fractions:
AR 9.89026E-01 CL1H1 4.17245E-03 CL4W1 2.95978E-11
H2 5.35667E-03 CL2H2SI1 1.44485E-03
Constitution:
AR 8.98849E-01 CL1H1SI1 6.93792E-11 CL3W1 2.66476E-18
H2 9.73448E-02 H4SI1 2.57317E-11 SI 1.13381E-18
CL1H1 3.28695E-03 CL 2.21191E-11 H6SI2 2.46912E-21
CL4SI1 3.76481E-04 CL1SI1 4.32956E-12 CL5W1 3.83423E-25
CL3H1SI1 1.28086E-04 CL2W1 3.29962E-12 SI2 2.22686E-25
CL1H3SI1 1.33248E-05 CL2 3.27970E-15 SI3 8.54134E-29
CL2H2SI1 7.88802E-07 H3SI1 1.79309E-15 W 1.00000E-30
CL2SI1 6.48597E-07 H2SI1 1.60803E-15 CL1W1 1.00000E-30
CL3SI1 5.37497E-09 H1SI1 6.51082E-17 CL10W2 1.00000E-30
H 7.04089E-10 CL4W1 1.35122E-17 CL6W1 1.00000E-30

SI3W5_S Status ENTERED Driving force 0.0000E+00

Moles-1.2800E-03, Mass 1.6056E-01, Volume fraction 0.0000E+00 Mass fractions:
CL4W1 1.62262E+00 H2 2.00876E-02 CL1H1 -9.44672E-01
CL2H2SI1 3.01962E-01 AR 0.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@
POLY_3: @@ Now set axis to vary along the input amounts of WCl4 and SiH2Cl2.
POLY_3: @@ Use logarithmic step as the magnitudes varies a lot.
POLY_3: @@ Note that a limit equal to zero should not be used with log.axis!
POLY_3: s-a-v 1 x(cl2h2si)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 1e-8
Max value /1/: 0.02
Increment /4.9999975E-04/: 2.0*
Logarithmic step set
POLY_3: s-a-v 2 x(cl4w)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 1e-8
Max value /1/: 0.02
Increment /4.9999975E-04/: 2.0*
Logarithmic step set
POLY_3: @@ Add with both direction and continuation ">" to be sure to get all lines
POLY_3: add
... the command in full is ADD_INITIAL_EQUILIBRIUM
Direction /Default/: 2>
POLY_3: add -2>
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: l-ax
... the command in full is LIST_AXIS_VARIABLE
Axis No 1: X(CL2H2SI1) Min: 1E-8 Max: 2E-2 Inc: 2*
Axis No 2: X(CL4W1) Min: 1E-8 Max: 2E-2 Inc: 2*
POLY_3: li-in
... the command in full is LIST_INITIAL_EQUILIBRIA
No 1 +2> N=1., X(AR)=0.9, X(CL2H2SI1)=1E-3, X(CL4W1)=8E-4,
X(CL1H1)=1.3757441E-15, T=1000, P=101325
No 2 -2> N=1., X(AR)=0.9, X(CL2H2SI1)=1E-3, X(CL4W1)=8E-4,
X(CL1H1)=1.4366221E-15, T=1000, P=101325
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@
POLY_3: @@ save again with the start point before mapping
POLY_3: save tcex27 y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Tie-lines not in the plane of calculation

Phase region boundary 1 at: 1.435E-02 1.970E-03

GAS
SI2W1_S
** SI_S
*** Buffer saved on file: tcex27.POLY3
Calculated 70 equilibria

Phase region boundary 2 at: 1.435E-02 1.970E-03

GAS
SI2W1_S
** SI_S
Calculated.. 2 equilibria
Terminating at axis limit.

Phase region boundary 3 at: 2.000E-02 2.810E-03

GAS
SI2W1_S
** SI_S
Calculated 68 equilibria
Phase region boundary 4 at: 9.344E-03 1.970E-03
GAS
SI2W1_S
** SI3W5_S
Calculated 83 equilibria

:
:
:

Phase region boundary 20 at: 1.000E-03 3.753E-04

GAS
SI2W1_S
** SI3W5_S
Calculated 33 equilibria

Phase region boundary 21 at: 1.000E-03 3.753E-04

GAS
SI2W1_S
** SI3W5_S
Calculated.. 6 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 22 at: 1.000E-03 7.855E-04

GAS
** SI2W1_S
SI3W5_S
Calculated 33 equilibria

Phase region boundary 23 at: 1.000E-03 7.855E-04

GAS
** SI2W1_S
SI3W5_S
Calculated.. 6 equilibria
Terminating at known equilibrium
Terminating at axis limit.
QMBTIPMAP: NO AXIS CONDITION
*** BUFFER SAVED ON FILE: tcex27.POLY3
CPU time for maping 157 seconds
POLY_3: @@
POLY_3: @@ Plot the diagram in the post processor
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST:
POST: set-title example 27a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Better with logarithmic axis
POST: s-a-ty x log
... the command in full is SET_AXIS_TYPE
POST: s-a-ty y log
... the command in full is SET_AXIS_TYPE
POST: s-s x n 1e-5 .01
... the command in full is SET_SCALING_STATUS
POST: s-s y n 1e-5 .01
... the command in full is SET_SCALING_STATUS
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: @@
POST: set-title example 27b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@Identify one of the phase regions
POST: add .0005 2e-5
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Testing POLY result by global minimization procedure
Using already calculated grid
Stable phases are: GAS+SI2W1_S+SI_S
Text size: /.3999999762/:
POST: set-title example 27c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 163 seconds
THERMO-CALC (2008.05.27:16.48) :example 27a
DATABASE:SSUB4
N=1., X(AR)=0.9, X(CL1H1)=1.43662E-15, T=1000, P=1.01325E5;
20
18
16
14
12
10
8
6
4

MOLE_FRACTION CL4W1
2
-3
10
0
0 2 4 6 8 10 12 14 16 18 20
10-3 MOLE_FRACTION CL2H2SI1
THERMO-CALC (2008.05.27:16.48) :example 27b
DATABASE:SSUB4
N=1., X(AR)=0.9, X(CL1H1)=1.43662E-15, T=1000, P=1.01325E5;
10-2 1:*SI_S
2:*SI3W5_S
3:*SI2W1_S
4:*W_S

2
-3 2 2
10 4
4
3
3 2
4 2
3

2 1
-4
10 1

MOLE_FRACTION CL4W1
10-5
10-5 10-4 10-3 10-2
MOLE_FRACTION CL2H2SI1
THERMO-CALC (2008.05.27:16.49) :example 27c
DATABASE:SSUB4
N=1., X(AR)=0.9, X(CL1H1)=1.43662E-15, T=1000, P=1.01325E5;
10-2 1:*SI_S GAS SI2W1_S
2:*SI3W5_S GAS SI2W1_S
3:*SI2W1_S GAS SI3W5_S
4:*W_S GAS SI3W5_S
5:*SI3W5_S GAS W_S

5
-3 5 5
10 4
4
3
3 2
4 2
3

2 1
-4
10 1

MOLE_FRACTION CL4W1
GAS+SI2W1_S+SI_S

10-5
10-5 10-4 10-3 10-2
MOLE_FRACTION CL2H2SI1
28

Calculation of PRE
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Example showing calculation of PRE (Pitting Resistance Equivalence)
SYS: @@ for a duplex stainless steel
SYS: @@
SYS: set-log ex28,,,,
SYS: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: @@ set the nominal composition
POLY_3: def-mat
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
Database /TCFE6/: tcfe6
Major element or alloy: fe
Composition input in mass (weight) percent? /Y/:
1st alloying element: cr 25 ni 7 mo 4 c .002 n .27 si .3 mn .3
Next alloying element:
Temperature (C) /1000/: 1050
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
CR DEFINED
... the command in full is DEFINE_ELEMENTS
NI DEFINED
... the command in full is DEFINE_ELEMENTS
MO DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
N DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED

This database has following phases for the defined system

GAS:G LIQUID:L BCC_A2

FCC_A1 HCP_A3 DIAMOND_FCC_A4
GRAPHITE CEMENTITE M23C6
M7C3 M6C M5C2
M3C2 MC_ETA MC_SHP
KSI_CARBIDE Z_PHASE FE4N_LP1
FECN_CHI PI SIGMA
MU_PHASE P_PHASE R_PHASE
CHI_A12 LAVES_PHASE_C14 M3SI
CR3SI FE2SI MSI
M5SI3 NBNI3 AL4C3
FE8SI2C SIC

Reject phase(s) /NONE/: *

GAS:G LIQUID:L BCC_A2
FCC_A1 HCP_A3 DIAMOND_FCC_A4
GRAPHITE CEMENTITE M23C6
M7C3 M6C M5C2
M3C2 MC_ETA MC_SHP
KSI_CARBIDE Z_PHASE FE4N_LP1
FECN_CHI PI SIGMA
MU_PHASE P_PHASE R_PHASE
CHI_A12 LAVES_PHASE_C14 M3SI
CR3SI FE2SI MSI
M5SI3 NBNI3 AL4C3
FE8SI2C SIC REJECTED
Restore phase(s):: fcc bcc hcp m23 sigma
FCC_A1 BCC_A2 HCP_A3
M23C6 SIGMA RESTORED
Restore phase(s): /NONE/:

........................................................

The following phases are retained in this system:

BCC_A2 FCC_A1 HCP_A3

M23C6 SIGMA

........................................................

OK? /Y/:
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’J-O. Andersson, Calphad, 11 (1987), 271-276; TRITA 0314; C-CR’
’K. Frisk, TRITA-MAC 393 (1989); CR-N, FE-N, MO-N, CR-MO-N’
’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’
’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C
-FE’
’W. Huang, Metall. Trans. A, 21A (1990), 2115-2123; TRITA-MAC 411 (Rev
1989); C-FE-MN’
:
:
:
’Unassessed parameter’
’J-O. Andersson, TRITA-MAC 323 (1986); C-CR-FE-MO’
’P. Gustafson, Metall. Trans. A, 19A (1988), 2547-2554; TRITA-MAC 348,
(1987); C-CR-FE-W’
’C. Qiu, Metall. Trans. A, 24A (1993), 2393-2409; Cr-Fe-Mn-N’
’P. Villars and L.D. Calvert (1985). Pearson´s handbook of
crystallographic data for intermetallic phases. Metals park, Ohio.
American Society for Metals; Molar volumes’
’B. Sundman et al., Report EUR 20315, Contract No 7210-PR/050, 2002; New
Sigma model’
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 11328 grid points in 1 s
Found the set of lowest grid points in 0 s
Creating a new composition set SIGMA#2
Creating a new composition set SIGMA#3
Calculated POLY solution 2 s, total time 3 s
POLY_3:
POLY_3:
POLY_3: save tcex28 y
... the command in full is SAVE_WORKSPACES
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=1323.15, W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(N)=2.7E-3,
W(SI)=3E-3, W(MN)=3E-3, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 1323.15 K (1050.00 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.53180E+01
Total Gibbs energy -7.36372E+04, Enthalpy 3.91632E+04, Volume 7.43499E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 9.2112E-05 2.0000E-05 2.8934E-05 -1.1497E+05 SER
CR 2.6597E-01 2.5000E-01 2.5102E-03 -6.5869E+04 SER
FE 6.2530E-01 6.3128E-01 1.6011E-03 -7.0817E+04 SER
MN 3.0208E-03 3.0000E-03 2.6138E-06 -1.4142E+05 SER
MO 2.3064E-02 4.0000E-02 6.3441E-04 -8.1001E+04 SER
N 1.0663E-02 2.7000E-03 4.5323E-07 -1.6070E+05 SER
NI 6.5978E-02 7.0000E-02 1.2113E-04 -9.9217E+04 SER
SI 5.9088E-03 3.0000E-03 3.2519E-09 -2.1501E+05 SER

FCC_A1#1 Status ENTERED Driving force 0.0000E+00

Moles 5.5763E-01, Mass 3.0640E+01, Volume fraction 5.5307E-01 Mass fractions:
FE 6.36999E-01 NI 8.57940E-02 N 4.60149E-03 SI 2.58552E-03
CR 2.34729E-01 MO 3.18218E-02 MN 3.43771E-03 C 3.18713E-05

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 4.4237E-01, Mass 2.4678E+01, Volume fraction 4.4693E-01 Mass fractions:
FE 6.24180E-01 NI 5.03909E-02 SI 3.51459E-03 N 3.39204E-04
CR 2.68960E-01 MO 5.01537E-02 MN 2.45656E-03 C 5.26115E-06
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Calculate the temperature for equal amount
POLY_3: c-s p bcc=fix .5
... the command in full is CHANGE_STATUS
POLY_3: s-c t=none
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 11328 grid points in 0 s
11 ITS, CPU TIME USED 2 SECONDS
POLY_3: sh t
... the command in full is SHOW_VALUE
T=1381.4276
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(N)=2.7E-3, W(SI)=3E-3,
W(MN)=3E-3, P=1E5, N=1
FIXED PHASES
BCC_A2=.5
DEGREES OF FREEDOM 0

Temperature 1381.43 K (1108.28 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.53180E+01
Total Gibbs energy -7.86534E+04, Enthalpy 4.13847E+04, Volume 7.46323E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 9.2112E-05 2.0000E-05 2.7951E-05 -1.2043E+05 SER
CR 2.6597E-01 2.5000E-01 2.0954E-03 -7.0845E+04 SER
FE 6.2530E-01 6.3128E-01 1.3658E-03 -7.5761E+04 SER
MN 3.0208E-03 3.0000E-03 2.3755E-06 -1.4875E+05 SER
MO 2.3064E-02 4.0000E-02 4.7945E-04 -8.7785E+04 SER
N 1.0663E-02 2.7000E-03 6.6471E-07 -1.6337E+05 SER
NI 6.5978E-02 7.0000E-02 1.0967E-04 -1.0473E+05 SER
SI 5.9088E-03 3.0000E-03 4.7824E-09 -2.2005E+05 SER

BCC_A2 Status FIXED Driving force 0.0000E+00

Moles 5.0095E-01, Mass 2.7933E+01, Volume fraction 5.0554E-01 Mass fractions:
FE 6.26660E-01 NI 5.38048E-02 SI 3.46210E-03 N 4.70180E-04
CR 2.64435E-01 MO 4.86102E-02 MN 2.55179E-03 C 5.96269E-06

FCC_A1#1 Status ENTERED Driving force 0.0000E+00

Moles 4.9905E-01, Mass 2.7385E+01, Volume fraction 4.9446E-01 Mass fractions:
FE 6.35993E-01 NI 8.65195E-02 N 4.97447E-03 SI 2.52865E-03
CR 2.35276E-01 MO 3.12173E-02 MN 3.45719E-03 C 3.43184E-05
POLY_3: @@ enter the PRE functions
POLY_3: ent fun prefcc
... the command in full is ENTER_SYMBOL
Function: 100*w(fcc,cr)+300*w(fcc,mo)+1600*w(fcc,n);
POLY_3: ent fun prebcc
... the command in full is ENTER_SYMBOL
Function: 100*w(bcc,cr)+300*w(bcc,mo)+1600*w(bcc,n);
POLY_3: l-sy
... the command in full is LIST_SYMBOLS
DEFINED FUNCTIONS AND VARIABLES%
PREFCC=100*W(FCC_A1#1,CR)+300*W(FCC_A1#1,MO)+1600*W(FCC_A1#1,N)
PREBCC=100*W(BCC_A2,CR)+300*W(BCC_A2,MO)+1600*W(BCC_A2,N)
POLY_3: eval
... the command in full is EVALUATE_FUNCTIONS
Name(s): *
PREFCC=40.851953
PREBCC=41.778859
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Now vary the nitrogen content
POLY_3: s-a-v 1
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: w(n)
Min value /0/: .001
Max value /1/: .005
Increment /1E-04/: 1E-04
POLY_3: li-ax
... the command in full is LIST_AXIS_VARIABLE
Axis No 1: W(N) Min: 1E-3 Max: 5E-3 Inc: 1E-4
POLY_3: save tcex28 y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: NORMAL
No initial equilibrium, using default
Step will start from axis value 0.270000E-02
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 0.270000E-02 for:

BCC_A2
FCC_A1#1
Global test at 3.50000E-03 .... OK
Global test at 4.50000E-03 .... OK
Terminating at 0.500000E-02
Calculated 26 equilibria

Phase Region from 0.270000E-02 for:

BCC_A2
FCC_A1#1
Global test at 1.90000E-03 .... OK
Global check of adding phase at 1.88244E-03
Calculated 11 equilibria

Phase Region from 0.188244E-02 for:

BCC_A2
FCC_A1#1
SIGMA#1
Global test at 1.10000E-03 .... OK
Terminating at 0.100000E-02
Calculated 12 equilibria
*** Buffer saved on file: tcex28.POLY3
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST:
POST: @@ first plot how the temperature varies
POST: s-d-a x w(n)
... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use MASS_FRACTION N instead of W(N)
POST: s-d-a y t-c
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 28a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ then plot the PRE
POST: ent tab pp
... the command in full is ENTER_SYMBOL
Variable(s): prefcc prebcc
&
POST:
POST: s-d-a y pp
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 28b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ add the temperature as tic marks
POST: s-d-a z t-c
... the command in full is SET_DIAGRAM_AXIS
POST: s-s z n 800 1300
... the command in full is SET_SCALING_STATUS
POST: set-title example 28c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: back
POLY_3: @@ check how close we are to form Cr2N
POLY_3: read tcex28
... the command in full is READ_WORKSPACES
POLY_3:
POLY_3: @@ Restore BCC as entered
POLY_3: c-s p bcc=ent 1
... the command in full is CHANGE_STATUS
POLY_3: s-c t=1323
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 11328 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 2 s, total time 3 s
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=1323, W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(N)=2.7E-3,
W(SI)=3E-3, W(MN)=3E-3, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 1323.00 K (1049.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.53180E+01
Total Gibbs energy -7.36244E+04, Enthalpy 3.91576E+04, Volume 7.43492E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 9.2112E-05 2.0000E-05 2.8937E-05 -1.1496E+05 SER
CR 2.6597E-01 2.5000E-01 2.5114E-03 -6.5857E+04 SER
FE 6.2530E-01 6.3128E-01 1.6017E-03 -7.0804E+04 SER
MN 3.0208E-03 3.0000E-03 2.6144E-06 -1.4140E+05 SER
MO 2.3064E-02 4.0000E-02 6.3488E-04 -8.0984E+04 SER
N 1.0663E-02 2.7000E-03 4.5278E-07 -1.6069E+05 SER
NI 6.5978E-02 7.0000E-02 1.2117E-04 -9.9203E+04 SER
SI 5.9088E-03 3.0000E-03 3.2485E-09 -2.1500E+05 SER

FCC_A1#1 Status ENTERED Driving force 0.0000E+00

Moles 5.5777E-01, Mass 3.0647E+01, Volume fraction 5.5321E-01 Mass fractions:
FE 6.37001E-01 NI 8.57922E-02 N 4.60067E-03 SI 2.58565E-03
CR 2.34728E-01 MO 3.18233E-02 MN 3.43767E-03 C 3.18660E-05

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 4.4223E-01, Mass 2.4671E+01, Volume fraction 4.4679E-01 Mass fractions:
FE 6.24173E-01 NI 5.03822E-02 SI 3.51472E-03 N 3.38915E-04
CR 2.68972E-01 MO 5.01574E-02 MN 2.45631E-03 C 5.25959E-06
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Find out at which temperature sigma will form
POLY_3: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: sigma
You must release one of these conditions
T=1323, W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(N)=2.7E-3,
W(SI)=3E-3, W(MN)=3E-3, P=1E5, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: t
Testing POLY result by global minimization procedure
Calculated 11328 grid points in 0 s
To form SIGMA the condition is set to T=1292.91904985
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Find temperature for Cr2N, set start constitution first to
POLY_3: @@ make sure hcp#2 is nitride
POLY_3: s-s-c hcp#2 *
... the command in full is SET_START_CONSTITUTION
POLY_3: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: hcp#2
You must release one of these conditions
T=1292.92, W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(N)=2.7E-3,
W(SI)=3E-3, W(MN)=3E-3, P=1E5, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: t
Testing POLY result by global minimization procedure
Calculated 11328 grid points in 1 s
To form HCP the condition is set to T=1259.27248483
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=1259.27, W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(N)=2.7E-3,
W(SI)=3E-3, W(MN)=3E-3, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 1259.27 K ( 986.12 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.53180E+01
Total Gibbs energy -6.82552E+04, Enthalpy 3.63967E+04, Volume 7.38090E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 9.2112E-05 2.0000E-05 2.9964E-05 -1.0905E+05 SER
CR 2.6597E-01 2.5000E-01 3.0773E-03 -6.0557E+04 SER
FE 6.2530E-01 6.3128E-01 1.9346E-03 -6.5416E+04 SER
MN 3.0208E-03 3.0000E-03 2.8836E-06 -1.3356E+05 SER
MO 2.3064E-02 4.0000E-02 7.3164E-04 -7.5597E+04 SER
N 1.0663E-02 2.7000E-03 2.8053E-07 -1.5796E+05 SER
NI 6.5978E-02 7.0000E-02 1.3184E-04 -9.3540E+04 SER
SI 5.9088E-03 3.0000E-03 2.2874E-09 -2.0831E+05 SER

FCC_A1#1 Status ENTERED Driving force 0.0000E+00

Moles 6.8920E-01, Mass 3.7855E+01, Volume fraction 6.8587E-01 Mass fractions:
FE 6.48029E-01 NI 8.31667E-02 N 3.87086E-03 SI 3.08632E-03
CR 2.31778E-01 MO 2.66514E-02 MN 3.39040E-03 C 2.78089E-05

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 2.1649E-01, Mass 1.2027E+01, Volume fraction 2.1925E-01 Mass fractions:
FE 6.29278E-01 NI 4.56640E-02 SI 4.06079E-03 N 2.35187E-04
CR 2.76015E-01 MO 4.23998E-02 MN 2.34302E-03 C 4.46220E-06

SIGMA#1 Status ENTERED Driving force 0.0000E+00

Moles 9.4318E-02, Mass 5.4368E+00, Volume fraction 9.4879E-02 Mass fractions:
FE 5.19091E-01 MO 1.27634E-01 MN 1.73510E-03 C 0.00000E+00
CR 3.19330E-01 NI 3.21573E-02 SI 5.24586E-05 N 0.00000E+00

HCP_A3#2 Status ENTERED Driving force 0.0000E+00

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
CR 8.21501E-01 MO 4.07568E-02 NI 1.38869E-03 C 2.54908E-04
N 1.07833E-01 FE 2.76173E-02 MN 6.47751E-04 SI 2.24368E-08
POLY_3: @@ Rapid cooling needed to avoid these phases!
POLY_3: set-inter
... the command in full is SET_INTERACTIVE
POLY_3: CPU time 37 seconds
THERMO-CALC (2008.05.27:16.49) :example 28a
DATABASE:TCFE6
W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(SI)=3E-3, W(MN)=3E-3, P=1E5,
N=1 FIXED PHASES: BCC_A2=.5;
1350

1300

1250

1200

1150

1100

1050

TEMPERATURE_CELSIUS
1000

950
10 15 20 25 30 35 40 45 50
10-4 W(N)
THERMO-CALC (2008.05.27:16.49) :example 28b
DATABASE:TCFE6
W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(SI)=3E-3, W(MN)=3E-3, P=1E5,
N=1 FIXED PHASES: BCC_A2=.5;
50 1:W(N), PREFCC
2:W(N), PREBCC
48

46
1
44
2
42 2 2

40
1

TABLE PP
38

36
1
34

32
10 15 20 25 30 35 40 45 50
10-4 W(N)
THERMO-CALC (2008.05.27:16.49) :example 28c
DATABASE:TCFE6
Z-AXIS = 800.0 + 50.00 *Z
50 1:W(N), PREFCC

10
2:W(N), PREBCC
48

9
46
1

8
44

5
2

6
10

7 7
9

4
42 2 2

6
40

5
1

TABLE PP
38

36
1
4
34

32
10 15 20 25 30 35 40 45 50
10-4 W(N)
29

Calculation of speciation of a gas

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw ssub4
... the command in full is SWITCH_DATABASE
Current database: SGTE Substances Database v4

VA DEFINED
TDB_SSUB4:
TDB_SSUB4: d-sys c o h s
... the command in full is DEFINE_SYSTEM
C O H
S DEFINED
TDB_SSUB4: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/: CONSTITUENT
GAS:G :C C2 C3 C4 C5 C60 C1H1 C1H1O1 C1H1O2 C1H2 C1H2O1 C1H2O2_CIS
C1H2O2_DIOXIRANE C1H2O2_TRANS C1H3 C1H3O1_CH2OH C1H3O1_CH3O C1H4 C1H4O1
C1O1 C1O1S1 C1O2 C1S1 C1S2 C2H1 C2H2 C2H2O1 C2H3 C2H4 C2H4O1_ACETALDEHYDE
C2H4O1_OXIRANE C2H4O2_ACETICACID C2H4O2_DIOXETANE C2H4O3_123TRIOXOLANE
C2H4O3_124TRIOXOLANE C2H5 C2H6 C2H6O1 C2H6O2 C2O1 C3H1 C3H4_1 C3H4_2 C3H6
C3H6O1 C3H6_2 C3H8 C3O2 C4H10_1 C4H10_2 C4H1 C4H2 C4H4_1_3 C4H4 C4H6_1
C4H6_2 C4H6_3 C4H6_4 C4H6_5 C4H8 C4H8_1 C4H8_2 C4H8_3 C4H8_4 C4H8_5 C6H6
C6H6O1 H H2 H1O1 H1O1S1_HSO H1O1S1_SOH H1O2 H1S1 H2O1 H2O1S1_H2SO
H2O1S1_HSOH H2O2 H2O4S1 H2S1 H2S2 O2 O3 O O1S1 O1S2 O2S1 O3S1 S S2 S3 S4
S5 S6 S7 S8:
C_S :C:
C_L :C:
DIAMOND :C:
C1H2O2_L :C1H2O2:
C1H4O1_L :C1H4O1:
C1S2_L :C1S2:
C2H4O2_L :C2H4O2:
C2H6O1_L :C2H6O1:
C2H6O2_L :C2H6O2:
C60_S :C60:
C6H6_L :C6H6:
H10O8S1_L :H10O8S1:
H15O10_5S1_L :H15O10.5S1:
H2O1_L :H2O1:
H2O2_L :H2O2:
H2O4S1_L :H2O4S1:
H4O5S1_L :H4O5S1:
H6O6S1_L :H6O6S1:
H8O7S1_L :H8O7S1:
S_S :S:
S_S2 :S:
S_L :S:
TDB_SSUB4: @?<Hit_return_to_continue>
TDB_SSUB4: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
List of references for assessed data

C1<G> T.C.R.A.S. Class: 1

C1H1<G> T.C.R.A.S. Class: 2
C1H1O1<G> T.C.R.A.S. Class: 4
FORMYL <GAS>
C1H1O2<G> T.C.R.A.S. Class: 6
C1H2<G> T.C.R.A.S. Class: 5
METHYLENE <GAS>
:
:
:
H6O6S1 THERMODATA 01/93
H2SO4-2H2O
28/01/93
H8O7S1 Janaf 4th. Edition
SULFURIC ACID TRIHYDRATE
S1 T.C.R.A.S Class: 5
Data provided by T.C.R.A.S. October 1994.
Data refitted by I.A.
-OK-
TDB_SSUB4: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: l-st c
... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED SER
H ENTERED SER
O ENTERED SER
S ENTERED SER
POLY_3: s-i-a n(h2)=10
... the command in full is SET_INPUT_AMOUNTS
POLY_3: l-c
... the command in full is LIST_CONDITIONS
N(H)=20
DEGREES OF FREEDOM 5
POLY_3: s-i-a n(c1o2)=5
... the command in full is SET_INPUT_AMOUNTS
POLY_3: s-i-a n(o2s1)=0.1
... the command in full is SET_INPUT_AMOUNTS
POLY_3: l-c
... the command in full is LIST_CONDITIONS
N(H)=20, N(C)=5, N(O)=10.2, N(S)=0.1
DEGREES OF FREEDOM 2
POLY_3: s-c t=1000 p=1e5
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 118 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: SSUB4

Conditions:
N(H)=20, N(C)=5, N(O)=10.2, N(S)=0.1, T=1000, P=1E5
DEGREES OF FREEDOM 0

Temperature 1000.00 K ( 726.85 C), Pressure 1.000000E+05

Number of moles of components 3.53000E+01, Mass in grams 2.46609E+02
Total Gibbs energy -4.82824E+06, Enthalpy -1.54921E+06, Volume 1.23971E+00

Component Moles W-Fraction Activity Potential Ref.stat

C 5.0000E+00 2.4352E-01 3.4847E-02 -2.7910E+04 SER
H 2.0000E+01 8.1741E-02 1.0525E-04 -7.6154E+04 SER
O 1.0200E+01 6.6173E-01 7.2141E-17 -3.0903E+05 SER
S 1.0000E-01 1.3003E-02 9.1466E-08 -1.3476E+05 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 3.5300E+01, Mass 2.4661E+02, Volume fraction 1.0000E+00 Mass fractions:
O 6.61734E-01 C 2.43523E-01 H 8.17406E-02 S 1.30027E-02
Constitution:
H2 4.42736E-01 C3H6_2 1.11399E-13 C4H6_3 6.48690E-21
H2O1 2.15350E-01 C3H6 1.10240E-13 C4H4 3.35580E-21
C1O1 1.95778E-01 H1O1S1_SOH 3.35036E-14 O2 1.79255E-21
C1O2 1.36417E-01 C2H6O1 2.98678E-14 C2O1 1.66878E-21
H2S1 6.57218E-03 C2H5 2.60816E-14 S5 8.95084E-22
C1H4 3.01187E-03 C3H8 1.55219E-14 C2H2O1 5.16353E-22
C1O1S1 1.34465E-04 C1H3O1_CH2OH 7.69302E-15 C4H6_5 3.26857E-22
H1S1 5.08063E-08 H2O1S1_H2SO 2.59570E-15 C4H2 1.36450E-22
C1H2O1 4.89873E-08 C3H6O1 1.36487E-15 C4H8 8.64311E-23
C1H2O2_CIS 4.46604E-08 C2H3 1.30277E-15 C4H8_4 5.30112E-23
H2S2 3.75745E-08 C3H4_2 1.28184E-15 H2O4S1 1.59729E-23
C1S2 1.41821E-08 C3O2 7.11139E-16 C6H6O1 6.55562E-24
S2 1.10500E-08 C3H4_1 3.44164E-16 H1O2 1.72311E-24
C1H2O2_TRANS 6.42811E-09 H1O1S1_HSO 1.08974E-16 C2H1 3.18714E-25
C2H6 3.64609E-09 C1H3O1_CH3O 1.80849E-17 S6 2.65463E-26
C2H4 3.02667E-09 C2H4O1_OXIRA 2.11511E-18 C1H1 5.08634E-27
H 1.51148E-09 C4H6_2 1.29360E-18 C4H4_1_3 4.75003E-27
C1H4O1 1.14083E-09 S4 1.12104E-18 C3H1 9.91558E-28
O2S1 2.26895E-10 C4H8_5 7.77387E-19 C1H2O2_DIOXI 4.40433E-30
C1H3 1.88514E-10 C4H8_3 4.90029E-19 C 1.00000E-30
H2O1S1_HSOH 8.67082E-11 C4H8_1 3.93895E-19 C2 1.00000E-30
C2H4O1_ACETA 2.61120E-11 C4H8_2 3.45603E-19 C2H4O2_DIOXE 1.00000E-30
C2H2 1.43254E-11 C2H6O2 2.59417E-19 C2H4O3_123TR 1.00000E-30
O1S1 1.05406E-11 C1H2 2.13894E-19 C2H4O3_124TR 1.00000E-30
C1H1O1 9.19785E-12 C4H10_1 8.31953E-20 C3 1.00000E-30
C1S1 5.40802E-12 C4H10_2 4.22679E-20 C4 1.00000E-30
C2H4O2_ACETI 4.53120E-12 C6H6 3.95182E-20 C4H1 1.00000E-30
H1O1 1.61961E-12 H2O2 2.47048E-20 C5 1.00000E-30
O1S2 9.69426E-13 C4H6_4 1.91129E-20 C60 1.00000E-30
C1H1O2 9.05180E-13 O3S1 1.73550E-20 O3 1.00000E-30
S 7.19264E-13 C4H6_1 1.14077E-20 S7 1.00000E-30
S3 1.46179E-13 O 6.65785E-21 S8 1.00000E-30
POLY_3: @?<Hit_return_to_continue>
POLY_3: s-a-v 1 t 500 2000 50
... the command in full is SET_AXIS_VARIABLE
POLY_3: save tcex29 y
... the command in full is SAVE_WORKSPACES
POLY_3:
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 1000.00
Global calculation of initial equilibrium ....OK

Phase Region from 1000.00 for:

GAS
Global test at 1.08000E+03 .... OK
Global test at 1.18000E+03 .... OK
Global test at 1.28000E+03 .... OK
Global test at 1.38000E+03 .... OK
Global test at 1.48000E+03 .... OK
Global test at 1.58000E+03 .... OK
Global test at 1.68000E+03 .... OK
Global test at 1.78000E+03 .... OK
Global test at 1.88000E+03 .... OK
Global test at 1.98000E+03 .... OK
Terminating at 2000.00
Calculated 103 equilibria

Phase Region from 1000.00 for:

GAS
Global test at 9.20000E+02 .... OK
Global check of adding phase at 8.35809E+02
Calculated 19 equilibria

Phase Region from 835.809 for:

GAS
C_S
Global test at 7.60000E+02 .... OK
Global test at 6.60000E+02 .... OK
Global test at 5.60000E+02 .... OK
Terminating at 500.000
Calculated 37 equilibria
*** Buffer saved on file: tcex29.POLY3
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST:
POST: @@ plot amount of phases, mainly gas!
POST: s-d-a x t-c
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y np(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: s-l f
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 29a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ plot gas speciation. y(gas,*) are partial
POST: @@ pressures expressed in bar (as total pressure
POST: @@ is one bar!). Set labels on the lines.
POST: s-d-a y y(gas,*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: set-title example 29b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Set logarithmic axis
POST: s-ax-ty
... the command in full is SET_AXIS_TYPE
AXIS (X, Y OR Z) : y
AXIS TYPE /LINEAR/: log
POST:
POST: @@ also set font size smaller to display more labels
POST: set-font
CURRENT FONT: Cartographic Roman
SELECT FONTNUMBER /1/:
NEW FONT: Cartographic Roman
FONT SIZE /.3400000036/: .25
POST: set-title example 29c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Set scaling
POST: s-s y n 1e-12 1
... the command in full is SET_SCALING_STATUS
POST: set-title example 29d
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 5 seconds
THERMO-CALC (2008.05.27:16.50) :example 29a
DATABASE:SSUB4
N(H)=20, N(C)=5, N(O)=10.2, N(S)=0.1, P=1E5;
36 1 1 1
1:T-273.15,NP(GAS)
2:T-273.15,NP(C_S)
32

NP(*)
16

4
2
0
0 500 1000 1500 2000
TEMPERATURE_CELSIUS
THERMO-CALC (2008.05.27:16.50) :example 29b
DATABASE:SSUB4
N(H)=20, N(C)=5, N(O)=10.2, N(S)=0.1, P=1E5;
0.7 1:T-273.15,Y(GAS,C)
2:T-273.15,Y(GAS,C1H1)
3:T-273.15,Y(GAS,C1H1O1)
0.6 4:T-273.15,Y(GAS,C1H1O2)
5:T-273.15,Y(GAS,C1H2)
75 6:T-273.15,Y(GAS,C1H2O1)
7:T-273.15,Y(GAS,C1H2O2_CIS)
0.5 8:T-273.15,Y(GAS,C1H2O2_DIOXIRANE)
9:T-273.15,Y(GAS,C1H2O2_TRANS)
74 74 10:T-273.15,Y(GAS,C1H3)
0.4 11:T-273.15,Y(GAS,C1H3O1_CH2OH)
12:T-273.15,Y(GAS,C1H3O1_CH3O)
13:T-273.15,Y(GAS,C1H4)
14:T-273.15,Y(GAS,C1H4O1)
0.3 15:T-273.15,Y(GAS,C1O1)

Y(GAS,*)
15 16:T-273.15,Y(GAS,C1O1S1)
75
75 17:T-273.15,Y(GAS,C1O2)
18:T-273.15,Y(GAS,C1S1)
0.2 17
13 15 19:T-273.15,Y(GAS,C1S2)
17 20:T-273.15,Y(GAS,C2)
21:T-273.15,Y(GAS,C2H1)
0.1 22:T-273.15,Y(GAS,C2H2)
74 17 23:T-273.15,Y(GAS,C2H2O1)
24:T-273.15,Y(GAS,C2H3)
80 80 13 80 25:T-273.15,Y(GAS,C2H4)
52
87
16
51
86
15
50
85
14
49
84
48
83
12
47
82
11
46
81
10
45
978
44
79
877
43
776
42
640
41
539
473
372
38
271
37
170
36
35
34
69
33
68
32
67
31
66
30
65
29
64
28
63
27
62
26
61
96
25
60
95
24
59
94
23
58
93
22
57
92
21
56
91
20
55
90
19
18
54
53
89
88
879
26
44
62
796
25
43
61
695
24
42
60
78
594
23
41
59
77
493
22
40
58
76
392
21
39
57
291
20
38
56
190
19
37
55
73
18
36
54
72
35
53
71
89
16
34
52
70
88
33
51
69
87
14
32
50
68
86
31
49
67
85
12
30
48
66
84
11
29
47
65
83
52
51
1
9
28
27
46
45
64
63
82
81
53
54
55
56
057
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
76
77
78
79
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
9612345678910
11
12
13
14
16
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50 26:T-273.15,Y(GAS,C2H4O1_ACETALDEHYDE)
0
0 500 1000 1500 2000 27:T-273.15,Y(GAS,C2H4O1_OXIRANE)
28:T-273.15,Y(GAS,C2H4O2_ACETICACID)
TEMPERATURE_CELSIUS 29:T-273.15,Y(GAS,C2H4O2_DIOXETANE)
30:T-273.15,Y(GAS,C2H4O3_123TRIOXOLANE)
31:T-273.15,Y(GAS,C2H4O3_124TRIOXOLANE)
32:T-273.15,Y(GAS,C2H5)
33:T-273.15,Y(GAS,C2H6)
THERMO-CALC (2008.05.27:16.50) :example 29c
DATABASE:SSUB4
N(H)=20, N(C)=5, N(O)=10.2, N(S)=0.1, P=1E5;
100 17
1375 74
75
15
17 74
75 15
74 17 1:T-273.15,Y(GAS,C)
80 80 13 80 2:T-273.15,Y(GAS,C1H1)
10-3 16 16 3:T-273.15,Y(GAS,C1H1O1)
15
90 4:T-273.15,Y(GAS,C1H1O2)
16 33 73 86 5:T-273.15,Y(GAS,C1H2)
10-6 81 19 6:T-273.15,Y(GAS,C1H2O1)
7
25 3381 68 8389 67 1318
81
7 2519 19
6 73
9 3 9 7:T-273.15,Y(GAS,C1H2O2_CIS)
9014 7784
4
10-9 90 6810 69 91 10 8:T-273.15,Y(GAS,C1H2O2_DIOXIRANE)
96 28
14 26 26 86
9:T-273.15,Y(GAS,C1H2O2_TRANS)
4473 44 43
77
41
22 8328 71 14
318 84 76 10:T-273.15,Y(GAS,C1H3)
10-12 34 2242 69
34 11 22 11:T-273.15,Y(GAS,C1H3O1_CH2OH)
77
41 4 32
89 70
43 68
1891
8285
88 25 36 12:T-273.15,Y(GAS,C1H3O1_CH3O)
86 42 91 407111 92 5 12
10-15 32 8939 45
61
60
59
24 78 26
24 45 13:T-273.15,Y(GAS,C1H4)
10 63
48
49 61
60
595476 28
5412
70 93 14:T-273.15,Y(GAS,C1H4O1)
4
3 6624 33 15:T-273.15,Y(GAS,C1O1)
84 69 35
56 27
63 2 23 32

Y(GAS,*)
10-18 56
53 49
53
55 54
48
66 21 16:T-273.15,Y(GAS,C1O1S1)
71
3527 555892 7279
40
8376 5862
92 57 5153 1 27 17:T-273.15,Y(GAS,C1O2)
39 6257 82 5159
56
60
55 34
5 88 61
63 94 40
39 18:T-273.15,Y(GAS,C1S1)
10-21 85
50 8 38
11 7067 78
88 36
93 67 29 19:T-273.15,Y(GAS,C1S2)
93 23 57 20 3541 43 20:T-273.15,Y(GAS,C2)
58
10-24 45 79 66 95 37 50 21:T-273.15,Y(GAS,C2H1)
23 62 42
12 72
5252 22:T-273.15,Y(GAS,C2H2)
79 21
94 23:T-273.15,Y(GAS,C2H2O1)
10-27 94 67 44
96 24:T-273.15,Y(GAS,C2H3)
38
2 47 25:T-273.15,Y(GAS,C2H4)
52
87
51
50
85
47
82
46
8538
78236
37
72
1 31
30
65
29
64
96
9521
20
896
9520
187
3731
30
29
47
65
46 64
64 65 87 30
31 46 48
49
10-30 26:T-273.15,Y(GAS,C2H4O1_ACETALDEHYDE)
0 500 1000 1500 2000 27:T-273.15,Y(GAS,C2H4O1_OXIRANE)
28:T-273.15,Y(GAS,C2H4O2_ACETICACID)
TEMPERATURE_CELSIUS 29:T-273.15,Y(GAS,C2H4O2_DIOXETANE)
30:T-273.15,Y(GAS,C2H4O3_123TRIOXOLANE)
31:T-273.15,Y(GAS,C2H4O3_124TRIOXOLANE)
32:T-273.15,Y(GAS,C2H5)
33:T-273.15,Y(GAS,C2H6)
THERMO-CALC (2008.05.27:16.50) :example 29d
DATABASE:SSUB4
N(H)=20, N(C)=5, N(O)=10.2, N(S)=0.1, P=1E5;
100 75 74 74 3:T-273.15,Y(GAS,C1H1O1)
17
13 75
15
17 75 15
74 17 4:T-273.15,Y(GAS,C1H1O2)
6:T-273.15,Y(GAS,C1H2O1)
80 80 13 7:T-273.15,Y(GAS,C1H2O2_CIS)
10-2 80 9:T-273.15,Y(GAS,C1H2O2_TRANS)
10:T-273.15,Y(GAS,C1H3)
11:T-273.15,Y(GAS,C1H3O1_CH2OH)
16 16 13:T-273.15,Y(GAS,C1H4)
-4
10 15 14:T-273.15,Y(GAS,C1H4O1)
15:T-273.15,Y(GAS,C1O1)
90 16:T-273.15,Y(GAS,C1O1S1)
16 17:T-273.15,Y(GAS,C1O2)
73
10-6 33 18:T-273.15,Y(GAS,C1S1)
86
81 19:T-273.15,Y(GAS,C1S2)
19 22:T-273.15,Y(GAS,C2H2)

Y(GAS,*)
7
25 3381 68 83 67 13 25:T-273.15,Y(GAS,C2H4)
6 89 18
25 7319 9 9 26:T-273.15,Y(GAS,C2H4O1_ACETALDEHYDE)
10-8 81
7 19 3 28:T-273.15,Y(GAS,C2H4O2_ACETICACID)
90
14
7784
33:T-273.15,Y(GAS,C2H6)
4 7082 85
90 68 91 68:T-273.15,Y(GAS,H)
26 10 69 69:T-273.15,Y(GAS,H1O1)
9 1076
10-10 26 86 33
6 28 25 88 70:T-273.15,Y(GAS,H1O1S1_HSO)
14 44 71:T-273.15,Y(GAS,H1O1S1_SOH)
10
43
43
4177
41 14 7872
44 7722 832826 71 72:T-273.15,Y(GAS,H1O2)
73 86
68 318 22
22 69 28 73:T-273.15,Y(GAS,H1S1)
11
92
10-12 74:T-273.15,Y(GAS,H2)
0 500 1000 1500 2000 75:T-273.15,Y(GAS,H2O1)
76:T-273.15,Y(GAS,H2O1S1_H2SO)
TEMPERATURE_CELSIUS 77:T-273.15,Y(GAS,H2O1S1_HSOH)
78:T-273.15,Y(GAS,H2O2)
80:T-273.15,Y(GAS,H2S1)
81:T-273.15,Y(GAS,H2S2)
82:T-273.15,Y(GAS,O)
30

Scheil solidification simulation

for Al-4Mg-2Si-2Cu alloy

Part A. Step-by-step calculation

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw u tcex30_cost2.TDB
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command

VA /- DEFINED
TDB_USER: def-ele al cu mg si
AL CU MG
SI DEFINED
TDB_USER: get
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
Reference REF1 missing
Reference REF1 missing
Reference REF1 missing
Reference REF1 missing
FUNCTIONS ....

List of references for assessed data

’COST2 - TCOST507 Light Alloys Database (Version 2.1), provided by TCSAB,

1999/2003. ’
-OK-
TDB_USER: go p-3
POLY version 3.32, Dec 2007
POLY_3: s-c p=101325 n=1 t=1000 w(si)=0.02 w(mg)=0.04 w(cu)=0.02
POLY_3: c-e
Using global minimization procedure
Calculated 26470 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: l-e,,
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: USER

Conditions:
P=1.01325E5, N=1, T=1000, W(SI)=2E-2, W(MG)=4E-2, W(CU)=2E-2
DEGREES OF FREEDOM 0

Temperature 1000.00 K ( 726.85 C), Pressure 1.013250E+05

Number of moles of components 1.00000E+00, Mass in grams 2.71965E+01
Total Gibbs energy -4.56562E+04, Enthalpy 3.06144E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

AL 9.2731E-01 9.2000E-01 5.4982E-03 -4.3263E+04 SER
CU 8.5596E-03 2.0000E-02 5.9020E-07 -1.1925E+05 SER
MG 4.4759E-02 4.0000E-02 1.0064E-04 -7.6526E+04 SER
SI 1.9367E-02 2.0000E-02 1.1370E-03 -5.6367E+04 SER

LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 2.7197E+01, Volume fraction 0.0000E+00 Mass fractions:
AL 9.20000E-01 MG 4.00000E-02 CU 2.00000E-02 SI 2.00000E-02
POLY_3: @@ calculate liquidus temperature in order to choose
POLY_3: @@ a starting temperature where only liquid exists
POLY_3: c-st phase fcc_a1=fix 0
POLY_3: s-c t=none
POLY_3: c-e
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 26470 grid points in 0 s
12 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: USER

Conditions:
P=1.01325E5, N=1, W(SI)=2E-2, W(MG)=4E-2, W(CU)=2E-2
FIXED PHASES
FCC_A1=0
DEGREES OF FREEDOM 0

Temperature 897.74 K ( 624.59 C), Pressure 1.013250E+05

Number of moles of components 1.00000E+00, Mass in grams 2.71965E+01
Total Gibbs energy -3.80281E+04, Enthalpy 2.73862E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

AL 9.2731E-01 9.2000E-01 8.2190E-03 -3.5838E+04 SER
CU 8.5596E-03 2.0000E-02 5.5836E-07 -1.0747E+05 SER
MG 4.4759E-02 4.0000E-02 1.2754E-04 -6.6933E+04 SER
SI 1.9367E-02 2.0000E-02 2.2867E-03 -4.5388E+04 SER

LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 2.7197E+01, Volume fraction 0.0000E+00 Mass fractions:
AL 9.20000E-01 MG 4.00000E-02 CU 2.00000E-02 SI 2.00000E-02

FCC_A1 Status FIXED Driving force 0.0000E+00

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
AL 9.85194E-01 MG 1.12509E-02 CU 1.91685E-03 SI 1.63879E-03
POLY_3: show t
T=897.74074
POLY_3: @?<Hit_return_to_continue>
POLY_3: s-c t
Value /897.7407448/: 900
POLY_3: c-st phase
Phase name(s): fcc_a1
Status: /ENTERED/: ENTERED
Start value, number of moles /0/: 0
POLY_3: c-e
Using global minimization procedure
Calculated 26470 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: l-e,,
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: USER

Conditions:
P=1.01325E5, N=1, T=900, W(SI)=2E-2, W(MG)=4E-2, W(CU)=2E-2
DEGREES OF FREEDOM 0

Temperature 900.00 K ( 626.85 C), Pressure 1.013250E+05

Number of moles of components 1.00000E+00, Mass in grams 2.71965E+01
Total Gibbs energy -3.81928E+04, Enthalpy 2.74567E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

AL 9.2731E-01 9.2000E-01 8.1424E-03 -3.5998E+04 SER
CU 8.5596E-03 2.0000E-02 5.5930E-07 -1.0773E+05 SER
MG 4.4759E-02 4.0000E-02 1.2687E-04 -6.7141E+04 SER
SI 1.9367E-02 2.0000E-02 2.2488E-03 -4.5627E+04 SER

LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 2.7197E+01, Volume fraction 0.0000E+00 Mass fractions:
AL 9.20000E-01 MG 4.00000E-02 CU 2.00000E-02 SI 2.00000E-02
POLY_3: s-a-v 1 t
Min value /0/: 750 900 1
POLY_3:
POLY_3: ent var nl=1;
POLY_3: ent var nfcc=0;
POLY_3: ent var nl=np(liquid)*nl;
POLY_3: ent fun ns=1-nl;
POLY_3: ent var nfcc=nfcc+nl*np(fcc_a1);
POLY_3: ent var wsi=w(liquid,si);
POLY_3: ent var wmg=w(liquid,mg);
POLY_3: ent var wcu=w(liquid,cu);
POLY_3: ent tab tab1
Variable(s): t nl ns nfcc
&
POLY_3: s-c w(si)=wsi w(mg)=wmg w(cu)=wcu
POLY_3: save tcex30a y
POLY_3:
POLY_3: step
Option? /NORMAL/: eva
Variable name(s): wsi wmg wcu
No initial equilibrium, using default
Global calculation of initial equilibrium ....OK

Phase Region from 900.000 for:

LIQUID
Global check of adding phase at 8.97741E+02
Calculated 5 equilibria

Phase Region from 897.741 for:

LIQUID
FCC_A1
Global test at 8.90000E+02 .... OK
Global test at 8.80000E+02 .... OK
Global test at 8.70000E+02 .... OK
Global test at 8.60000E+02 .... OK
Global check of adding phase at 8.57875E+02
Calculated 43 equilibria

Phase Region from 857.875 for:

LIQUID
FCC_A1
MG2SI
Global test at 8.50000E+02 .... OK
Global test at 8.40000E+02 .... OK
Global test at 8.30000E+02 .... OK
Global test at 8.20000E+02 .... OK
Global test at 8.10000E+02 .... OK
Global test at 8.00000E+02 .... OK
Global test at 7.90000E+02 .... OK
Global test at 7.80000E+02 .... OK
Global check of adding phase at 7.78888E+02
Calculated 82 equilibria

Phase Region from 778.888 for:

LIQUID
ALCU_THETA
FCC_A1
MG2SI
Global check of adding phase at 7.73208E+02
Calculated 8 equilibria

Phase Region from 773.208 for:

LIQUID
ALCU_THETA
DIAMOND_A4
FCC_A1
MG2SI
Calculated 2 equilibria

Phase Region from 773.208 for:

ALCU_THETA
DIAMOND_A4
FCC_A1
MG2SI
Global test at 7.66000E+02 .... OK
Global test at 7.56000E+02 .... OK
Terminating at 750.000
Calculated 27 equilibria
*** Buffer saved on file: tcex30a.POLY3
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x tab1

COLUMN NUMBER /*/: 3
POST: s-d-a y t-c
POST:
POST: s-s-s y
AUTOMATIC SCALING (Y OR N) /N/: n
MIN VALUE : 500 640
POST: s-lab b
POST: se-ax-te x n
AXIS TEXT : Mole fraction of solid
POST: set-title example 30Aa
POST: pl
POST:
POST:@?
POST: back
POLY_3: read,,
POLY_3: po
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x tab1

COLUMN NUMBER /*/: 4
POST: s-d-a y t-c
POST: se-ax-te x n
AXIS TEXT : Mole fraction of fcc
POST: set-title example 30Ab
POST: pl
POST:
POST:@?
POST: s-d-a x t-c
POST: s-d-a y w(liq,*),,
POST: set-title example 30Ac
POST: s-l d
POST: pl
POST:
POST:
POST: set-inter
POST: CPU time 18 seconds
THERMO-CALC (2008.05.27:16.51) :example 30Aa
DATABASE:USER
P=1.01325E5, N=1, W(SI)=WSI, W(MG)=WMG, W(CU)=WCU;
640 1: LIQUID
2: LIQUID FCC_A1
1 3: LIQUID FCC_A1 MG2SI
620 4: LIQUID ALCU_THETA FCC_A1 MG2SI
5: LIQUID ALCU_THETA DIAMOND_A4 FCC_A1
2
600

580

560
3
540

TEMPERATURE_CELSIUS
520
4
5
500
0 0.2 0.4 0.6 0.8 1.0
Mole fraction of solid
THERMO-CALC (2008.05.27:16.51) :example 30Ab
DATABASE:USER
P=1.01325E5, N=1, W(SI)=WSI, W(MG)=WMG, W(CU)=WCU;
640

620

600

580

560

540

520

500

TEMPERATURE_CELSIUS
480

460
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9
Mole fraction of fcc
THERMO-CALC (2008.05.27:16.51) :example 30Ac
DATABASE:USER
P=1.01325E5, N=1, W(SI)=WSI, W(MG)=WMG, W(CU)=WCU;
1.0 1:T-273.15,W(LIQUID,AL)
1 2:T-273.15,W(LIQUID,CU)
0.9 1 3:T-273.15,W(LIQUID,MG)
4:T-273.15,W(LIQUID,SI)
0.8
1
0.7
1 11
0.6
0.5

W(LIQ,*)
0.4
0.3 2 22

0.2 2

0.1 4 44 3
43 42 3
3 33 42
0
460 480 500 520 540 560 580 600 620 640
TEMPERATURE_CELSIUS
30

Scheil solidification simulation

for Al-4Mg-2Si-2Cu alloy

Part B. Using SCHEIL module

SCHEIL_GULLIVER SIMULATION MODULE VERSION 4.0

Select option /1/: 1

THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
Database /TCFE6/: user
FILENAME: tcex30_cost2.TDB
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command

VA /- DEFINED
Major element or alloy: al
Composition input in mass (weight) percent? /Y/:
1st alloying element: mg 4 si 2 cu 2
Next alloying element:
Temperature (C) /2000/: 800
VA /- DEFINED
REINITIATING GES5 .....
... the command in full is DEFINE_ELEMENTS
AL DEFINED
... the command in full is DEFINE_ELEMENTS
MG DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
CU DEFINED

This database has following phases for the defined system

LIQUID:L AL12MG17 ALCE_AMORPHOUS

ALCUZN_T ALCU_DELTA ALCU_EPSILON
ALCU_ETA ALCU_PRIME ALCU_THETA
ALCU_ZETA ALLI ALMG_BETA
ALMG_EPS ALMG_GAMMA ALMO
ALM_D019 ALND_AMORPHOUS ALTI
BCC_A2 BCC_B2 BCT_A5
CBCC_A12 CR3SI_A15 CRSI2
CU19SI6_ETA CU33SI7_DELTA CU4SI_EPSILON
CU56SI11_GAMMA CU6Y CUB_A13
CUB_A15 CUMG2 CUMGSI_SIGMA
CUMGSI_TAU CUZN_GAMMA DIAMOND_A4
FCC_A1 GAMMA_D83 GAMMA_H
HCP_A3 HCP_ZN LAVES_C14
LAVES_C15 LAVES_C36 MG24Y5
MG2SI MG2Y MG2ZN11
MG2ZN3 MGY_GAMMA MGZN
PHI QPHASE SIV3
SPHASE TAU VPHASE

Reject phase(s) /NONE/: *

LIQUID:L AL12MG17 ALCE_AMORPHOUS
ALCUZN_T ALCU_DELTA ALCU_EPSILON
ALCU_ETA ALCU_PRIME ALCU_THETA
ALCU_ZETA ALLI ALMG_BETA
ALMG_EPS ALMG_GAMMA ALMO
ALM_D019 ALND_AMORPHOUS ALTI
BCC_A2 BCC_B2 BCT_A5
CBCC_A12 CR3SI_A15 CRSI2
CU19SI6_ETA CU33SI7_DELTA CU4SI_EPSILON
CU56SI11_GAMMA CU6Y CUB_A13
CUB_A15 CUMG2 CUMGSI_SIGMA
CUMGSI_TAU CUZN_GAMMA DIAMOND_A4
FCC_A1 GAMMA_D83 GAMMA_H
HCP_A3 HCP_ZN LAVES_C14
LAVES_C15 LAVES_C36 MG24Y5
MG2SI MG2Y MG2ZN11
MG2ZN3 MGY_GAMMA MGZN
PHI QPHASE SIV3
SPHASE TAU VPHASE
REJECTED
Restore phase(s):: liq fcc alcu_th mg2si dia al12mg17
LIQUID:L FCC_A1 ALCU_THETA
MG2SI DIAMOND_A4 AL12MG17
RESTORED
Restore phase(s): /NONE/:

........................................................

The following phases are retained in this system:

LIQUID:L AL12MG17 ALCU_THETA

DIAMOND_A4 FCC_A1 MG2SI

........................................................

OK? /Y/: Y
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
Reference REF1 missing
Reference REF1 missing
Reference REF1 missing
Reference REF1 missing
FUNCTIONS ....

List of references for assessed data

’COST2 - TCOST507 Light Alloys Database (Version 2.1), provided by TCSAB,

1999/2003. ’
-OK-
Should any phase have a miscibility gap check? /N/: N
... the command in full is SET_ALL_START_VALUES
Forcing automatic start values
Automatic start values will be set
Calculated liquidus temperature is 625.00(C)
Please enter simulation conditions !

Temperature step (C) /1/: 1

Default stop point? /Y/: Y
Fast diffusing components: /NONE/:
Buffer-saving file name /scheil/:
... the command in full is ADD_INITIAL_EQUILIBRIUM
... the command in full is ADVANCED_OPTIONS
... the command in full is STEP_WITH_OPTIONS

Phase Region from 898.150 for:

LIQUID
Calculated 4 equilibria

Phase Region from 897.741 for:

LIQUID
FCC_A1
Calculated 43 equilibria

Phase Region from 857.535 for:

LIQUID
FCC_A1
MG2SI
Calculated 34 equilibria

Phase Region from 826.196 for:

FCC_A1
MG2SI
*** Buffer saved on file: scheil.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is ENTER_SYMBOL

... the command in full is MAKE_EXPERIMENTAL_DATAFI
An EXP file scheil_EQ.EXP
has been created to store the equilibrium solidification results.
... the command in full is READ_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

... the command in full is ADD_INITIAL_EQUILIBRIUM

:
:
:

Phase Region from 857.875 for:

LIQUID
FCC_A1
MG2SI
Calculated 82 equilibria

Phase Region from 778.888 for:

LIQUID
ALCU_THETA
FCC_A1
MG2SI

Phase Region from 773.208 for:

LIQUID
ALCU_THETA
DIAMOND_A4
FCC_A1
MG2SI
Calculated 8 equilibria

Phase Region from 773.208 for:

ALCU_THETA
DIAMOND_A4
FCC_A1
MG2SI
Calculated 3 equilibria
*** Buffer saved on file: scheil.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is APPEND_EXPERIMENTAL_DATA

...........................................................

The following axis variables are available

T --- Temperature in Celsius

"el" and "ph" are name of element and phase, respectively

"*" can be used as a wild character for "el" and "ph"

..........................................................

X-axis Variable: t
Y-axis Variable: w(liq,*)
POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

Zoom in? /N/: y

Change scaling of X-axis? /Y/: n
Change scaling of Y-axis? /Y/: y
Minimum /0/: 0
Maximum /1/: .3
Zoom in? /N/: n
Hard copy of the diagram? /N/: n
Save coordinates of curve on text file? /N/: n
... the command in full is APPEND_EXPERIMENTAL_DATA
... the command in full is SET_LABEL_CURVE_OPTION
Any more diagrams? /Y/: n
SYS:
SYS: set-inter
... the command in full is SET_INTERACTIVE_MODE
SYS:SYS: CPU time 2 seconds
T HE R MO-C ALC (2008.05.27:15.53) :

640

620
T E MP E R AT UR E _C E LS IUS

600

580

560

540

520

500
0 0.2 0.4 0.6 0.8 1.0
Mole fraction of s olid phas es
T HE R MO-C ALC (2008.05.27:15.34) :example 30b
DAT AB AS E :US E R
W(MG )=WMG , W(S I)=WS I, W(C U)=WC U, P =1E 5, N=1;
1.0 1:T -273.15,W(LIQUID,AL)
1 2:T -273.15,W(LIQUID,C U)
0.9 1 3:T -273.15,W(LIQUID,MG )
4:T -273.15,W(LIQUID,S I)
0.8
1
0.7
11
0.6
0.5

W(LIQ,*)
0.4
0.3 22

0.2 2

0.1 4 4 3
43 42 3
33 42
0
500 520 540 560 580 600 620 640
T E MP E R AT UR E _C E LS IUS
T HE R MO-C ALC (2008.05.27:15.35) :example 30c
DAT AB AS E :US E R
W(MG )=WMG , W(S I)=WS I, W(C U)=WC U, P =1E 5, N=1;
0.30 2:T -273.15,W(LIQUID,C U)
22 3:T -273.15,W(LIQUID,MG )
4:T -273.15,W(LIQUID,S I)
0.25

0.20 2

0.15

W(LIQ,*)
0.10
4
3
4 4
0.05 3
42 3
33
42

0
500 520 540 560 580 600 620 640
T E MP E R AT UR E _C E LS IUS
31

CVM calculation
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculations of CVM and comparisons with sublattices
SYS: @@ of a fictitious A B system.
SYS: @@ Also shows how to overlay diagrams from two calculations
SYS: @@
SYS:
SYS: set-log ex31,,,
SYS:
SYS: go g
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM version 5.2
First version released 1-Jan-78, last update 20-Nov-2007

GES:
GES: @@ Enter the elements and their reference states
GES: e-e A B
... the command in full is ENTER_ELEMENT
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
GES: a-e-d A
... the command in full is AMEND_ELEMENT_DATA
NEW STABLE ELEMENT REFERENCE /UNKNOWN/: FCC
NEW ATOMIC MASS /0/: 10
NEW H(298.15)-H(0) /0/: 0
NEW S(298.15) /0/: 0
Default element reference state symbol index /1/: 1
GES: a-e-d B
... the command in full is AMEND_ELEMENT_DATA
NEW STABLE ELEMENT REFERENCE /BETA_RHOMBO_B/: FCC
NEW ATOMIC MASS /10.811/: 10
NEW H(298.15)-H(0) /1222/: 0
NEW S(298.15) /5.9/: 0
Default element reference state symbol index /1/: 1
GES:
GES: @@ =====================================================
GES: @@ These species represent the clusters. 4 clusters A3B are needed
GES: @@ as the B atom can be on 4 different sublattices etc.
GES: e-sp S0 A
... the command in full is ENTER_SPECIES
GES: e-sp S11 A.75B.25
... the command in full is ENTER_SPECIES
GES: e-sp S12 A.75B.25
... the command in full is ENTER_SPECIES
GES: e-sp S13 A.75B.25
... the command in full is ENTER_SPECIES
GES: e-sp S14 A.75B.25
... the command in full is ENTER_SPECIES
GES: e-sp S21 A.5B.5
... the command in full is ENTER_SPECIES
GES: e-sp S22 A.5B.5
... the command in full is ENTER_SPECIES
GES: e-sp S23 A.5B.5
... the command in full is ENTER_SPECIES
GES: e-sp S24 A.5B.5
... the command in full is ENTER_SPECIES
GES: e-sp S25 A.5B.5
... the command in full is ENTER_SPECIES
GES: e-sp S26 A.5B.5
... the command in full is ENTER_SPECIES
GES: e-sp S31 A.25B.75
... the command in full is ENTER_SPECIES
GES: e-sp S32 A.25B.75
... the command in full is ENTER_SPECIES
GES: e-sp S33 A.25B.75
... the command in full is ENTER_SPECIES
GES: e-sp S34 A.25B.75
... the command in full is ENTER_SPECIES
GES: e-sp S4 B
... the command in full is ENTER_SPECIES
GES:
GES: @@ ================================================================
GES: @@ This function describes the bond energy A-B at equiatomic composition
GES: e-sy fun UIJ
... the command in full is ENTER_SYMBOL
LOW TEMPERATURE LIMIT /298.15/: 298.15
FUNCTION: -100*R;
HIGH TEMPERATURE LIMIT /6000/: 6000
ANY MORE RANGES /N/: N
GES:
GES: @@ These functions describe the end-member energies at A3B, A2B2 and AB3
GES: @@ respectivly. In the simplest case, like here, they are just the
GES: @@ bond energy multiplied with 3, 4 and 3 respectively.
GES: e-sy fun GA3B1,,3*UIJ;,,,
... the command in full is ENTER_SYMBOL
GES: e-sy fun GA2B2,,4*UIJ;,,,
... the command in full is ENTER_SYMBOL
GES: e-sy fun GA1B3,,3*UIJ;,,,
... the command in full is ENTER_SYMBOL
GES:
GES: @@ ==================================================
GES: @@ This is the fcc phase with CVM for both lro and sro
GES: e-ph CVM_TET
... the command in full is ENTER_PHASE
TYPE CODE:
NUMBER OF SUBLATTICES /1/: 1
NAME OF CONSTITUENT: S0 S11 S12 S13 S14 S21 S22 S23 S24 S25 S26 S31 S32 S33 S34
NAME OF CONSTITUENT:
WILL YOU ADD CONSTITUENTS LATER /NO/: NO
DO YOU WANT A LIST OF POSSIBLE PARAMETERS /NO/: NO
GES: E-PAR G(C,S11),,GA3B1;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S11;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES: E-PAR G(C,S12),,GA3B1;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S12;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES: E-PAR G(C,S13),,GA3B1;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S13;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES: E-PAR G(C,S14),,GA3B1;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S14;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES: E-PAR G(C,S21),,GA2B2;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S21;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES: E-PAR G(C,S22),,GA2B2;,,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S22;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES: E-PAR G(C,S23),,GA2B2;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S23;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES: E-PAR G(C,S24),,GA2B2;,,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S24;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES: E-PAR G(C,S25),,GA2B2;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S25;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES: E-PAR G(C,S26),,GA2B2;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S26;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES: E-PAR G(C,S31),,GA1B3;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S31;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES: E-PAR G(C,S32),,GA1B3;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S32;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES: E-PAR G(C,S33),,GA1B3;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S33;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES: E-PAR G(C,S34),,GA1B3;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S34;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES: l-d,,,,
... the command in full is LIST_DATA

1OUTPUT FROM GIBBS ENERGY SYSTEM ON UNIX / KTH DATE 2008- 5-27
FROM DATABASE: User data 2008. 5.27

ALL DATA IN SI UNITS

FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

1 A FCC 1.0000E+01 0.0000E+00 0.0000E+00
2 B FCC 1.0000E+01 0.0000E+00 0.0000E+00

SPECIES STOICHIOMETRY
1 A A
2 B B
3 S0 A
4 S11 A0.75B0.25
5 S12 A0.75B0.25
6 S13 A0.75B0.25
7 S14 A0.75B0.25
8 S21 A0.5B0.5
9 S22 A0.5B0.5
10 S23 A0.5B0.5
11 S24 A0.5B0.5
12 S25 A0.5B0.5
13 S26 A0.5B0.5
14 S31 A0.25B0.75
15 S32 A0.25B0.75
16 S33 A0.25B0.75
17 S34 A0.25B0.75
18 S4 B

CVM_TET
CONSTITUENTS: S0,S11,S12,S13,S14,S21,S22,S23,S24,S25,S26,S31,S32,S33,S34,
S4

SYMBOL STATUS VALUE/FUNCTION

1 R 80000000 8.3145100E+00
2 RTLNP 20000000 +R*T*LN(1E-05*P)
103 UIJ 20000000 -100*R
104 GA3B1 20000000 +3*UIJ
105 GA2B2 20000000 +4*UIJ
106 GA1B3 20000000 +3*UIJ

GES:
GES: @?<Hit_return_to_continue>
GES: @@ =========================================
GES: @@ This is an fcc phase with no sro but lro
GES: @@ described with the sublattice model
GES: E-PH LRO
... the command in full is ENTER_PHASE
TYPE CODE:
NUMBER OF SUBLATTICES /1/: 4
NUMBER OF SITES IN SUBLATTICE 1 /1/: .25
NUMBER OF SITES IN SUBLATTICE 2 /1/: .25
NUMBER OF SITES IN SUBLATTICE 3 /1/: .25
NUMBER OF SITES IN SUBLATTICE 4 /1/: .25
CONSTITUENTS IN SUBLATTICE 1
NAME OF CONSTITUENT: A B;
CONSTITUENTS IN SUBLATTICE 2
NAME OF CONSTITUENT: A B;
CONSTITUENTS IN SUBLATTICE 3
NAME OF CONSTITUENT: A B;
CONSTITUENTS IN SUBLATTICE 4
NAME OF CONSTITUENT: A B;
WILL YOU ADD CONSTITUENTS LATER /NO/: NO
DO YOU WANT A LIST OF POSSIBLE PARAMETERS /NO/: NO
GES:
GES: E-PAR G(L,A:A:A:B),,GA3B1;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:A:A:B;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES: E-PAR G(L,A:A:B:A),,GA3B1;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:A:B:A;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES: E-PAR G(L,A:B:A:A),,GA3B1;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:B:A:A;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES: E-PAR G(L,B:A:A:A),,GA3B1;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:A:A:A;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES: E-PAR G(L,A:B:B:B),,GA1B3;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:B:B:B;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES: E-PAR G(L,B:A:B:B),,GA1B3;,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:A:B:B;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES: E-PAR G(L,B:B:A:B),,GA1B3;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:B:A:B;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES: E-PAR G(L,B:B:B:A),,GA1B3;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:B:B:A;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES: E-PAR G(L,A:A:B:B),,GA2B2;,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:A:B:B;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES: E-PAR G(L,A:B:A:B),,GA2B2;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:B:A:B;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES: E-PAR G(L,B:A:A:B),,GA2B2;,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:A:A:B;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES: E-PAR G(L,A:B:B:A),,GA2B2;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:B:B:A;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES: E-PAR G(L,B:A:B:A),,GA2B2;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:A:B:A;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES: E-PAR G(L,B:B:A:A),,GA2B2;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:B:A:A;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES: l-p-d lro
... the command in full is LIST_PHASE_DATA

LRO
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
4 SUBLATTICES, SITES .25: .25: .25: .25
CONSTITUENTS: A,B : A,B : A,B : A,B

G(LRO,A:A:A:A;0)-G(FCC,A;0) = 0.0
G(LRO,B:A:A:A;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(LRO,A:B:A:A;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(LRO,B:B:A:A;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(LRO,A:A:B:A;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(LRO,B:A:B:A;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(LRO,A:B:B:A;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(LRO,B:B:B:A;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(LRO,A:A:A:B;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(LRO,B:A:A:B;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(LRO,A:B:A:B;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(LRO,B:B:A:B;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(LRO,A:A:B:B;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(LRO,B:A:B:B;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(LRO,A:B:B:B;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(LRO,B:B:B:B;0)-G(FCC,B;0) = 0.0
GES:
GES: @@ ============================================================
GES: @@ This is the fcc phase with no sro and no lro. The regular
GES: @@ parameters is simply 12 times the bond energy as the ;1 and ;2
GES: @@ parameters cancel when GA1B3=GA3B1=0.75*GA2B2
GES: e-ph fcc_a1
... the command in full is ENTER_PHASE
TYPE CODE:
NUMBER OF SUBLATTICES /1/: 1
NAME OF CONSTITUENT: A B
NAME OF CONSTITUENT:
WILL YOU ADD CONSTITUENTS LATER /NO/: NO
DO YOU WANT A LIST OF POSSIBLE PARAMETERS /NO/: NO
GES:
GES: e-par l(fcc,a,b;0),,GA3B1+1.5*GA2B2+GA1B3;,,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;0)
GES: e-par l(fcc,a,b;1),,2*GA3B1-2*GA1B3;,,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;1)
GES: e-par l(fcc,a,b;2),,GA3B1-1.5*GA2B2+GA1B3;,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;2)
GES: l-p-d fcc
... the command in full is LIST_PHASE_DATA

FCC_A1
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
CONSTITUENTS: A,B

G(FCC_A1,A;0)-G(FCC,A;0) = 0.0
G(FCC_A1,B;0)-G(FCC,B;0) = 0.0
L(FCC_A1,A,B;0) = +GA3B1+1.5*GA2B2+GA1B3
L(FCC_A1,A,B;1) = +2*GA3B1-2*GA1B3
L(FCC_A1,A,B;2) = +GA3B1-1.5*GA2B2+GA1B3
GES:
GES: @@ Finally we add together the LRO phase with the disordered FCC
GES: @@ Note that the parameters in LRO will give zero contribution
GES: @@ when the phase is disordered
GES: amend-phase LRO dis FCC
... the command in full is AMEND_PHASE_DESCRIPTION
GES:
GES: @@
GES: @@ This is the secret way to set CVM entropy calculation
GES: am-ph cvm stat 02204030
... the command in full is AMEND_PHASE_DESCRIPTION
GES:
GES: l-p-d cvm
... the command in full is LIST_PHASE_DATA

CVM_TET
$ CVM-SRO ENTROPY CONTRIBUTION
CONSTITUENTS: S0,S11,S12,S13,S14,S21,S22,S23,S24,S25,S26,S31,S32,S33,S34,
S4

G(CVM_TET,S0;0)-G(FCC,A;0) = 0.0
G(CVM_TET,S11;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S12;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S13;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S14;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S21;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S22;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S23;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S24;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S25;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S26;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S31;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S32;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S33;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S34;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S4;0)-G(FCC,B;0) = 0.0
GES:
GES: @?<Hit_return_to_continue>
GES: @@ We need 3 CVM phases for the L10, L12 and disordered states
GES: am-ph cvm
... the command in full is AMEND_PHASE_DESCRIPTION
AMEND WHAT /COMPOSITION_SETS/: COMPOSITION_SETS
NEW HIGHEST SET NUMBER /2/: 3
GIVE FOR COMPOSITION SET 2
Major constituent(s) for sublattice 1: /$/: s11
GIVE FOR COMPOSITION SET 3
Major constituent(s) for sublattice 1: /$/: none
GES:
GES: am-ph cvm maj
... the command in full is AMEND_PHASE_DESCRIPTION
Composition set /1/: 1
Major constituent(s) for sublattice 1: /S0 S11 S12 S13 S14 S21 S22 S23 S24 S25 S26 S31 S32 S33 S34 S/: S25
GES:
GES: @@ Also for the sublattice phase we need 3 composition sets
GES: am-ph lro
... the command in full is AMEND_PHASE_DESCRIPTION
AMEND WHAT /COMPOSITION_SETS/: COMPOSITION_SETS
NEW HIGHEST SET NUMBER /2/: 3
GIVE FOR COMPOSITION SET 2
Major constituent(s) for sublattice 1: /A B/: *
Major constituent(s) for sublattice 2: /A B/: *
Major constituent(s) for sublattice 3: /A B/: *
Major constituent(s) for sublattice 4: /A B/: *
GIVE FOR COMPOSITION SET 3
Major constituent(s) for sublattice 1: /A B/: A
Major constituent(s) for sublattice 2: /A B/: A
Major constituent(s) for sublattice 3: /A B/: B
Major constituent(s) for sublattice 4: /A B/: B
GES: am-ph lro
... the command in full is AMEND_PHASE_DESCRIPTION
AMEND WHAT /COMPOSITION_SETS/: maj
Composition set /1/: 1
Major constituent(s) for sublattice 1: /A B/: A
Major constituent(s) for sublattice 2: /A B/: A
Major constituent(s) for sublattice 3: /A B/: A
Major constituent(s) for sublattice 4: /A B/: B
GES:
GES: l-d,,,,
... the command in full is LIST_DATA

1OUTPUT FROM GIBBS ENERGY SYSTEM ON UNIX / KTH DATE 2008- 5-27
FROM DATABASE: User data 2008. 5.27

ALL DATA IN SI UNITS

FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

1 A FCC 1.0000E+01 0.0000E+00 0.0000E+00
2 B FCC 1.0000E+01 0.0000E+00 0.0000E+00

CVM_TET
$ CVM-SRO ENTROPY CONTRIBUTION
CONSTITUENTS: S0,S11,S12,S13,S14,S21,S22,S23,S24,S25,S26,S31,S32,S33,S34,
S4

FCC_A1
$ THIS PHASE IS THE DISORDERED PART OF LRO
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
CONSTITUENTS: A,B

G(FCC_A1,A;0)-G(FCC,A;0) = 0.0
G(FCC_A1,B;0)-G(FCC,B;0) = 0.0
L(FCC_A1,A,B;0) = +GA3B1+1.5*GA2B2+GA1B3
L(FCC_A1,A,B;1) = +2*GA3B1-2*GA1B3
L(FCC_A1,A,B;2) = +GA3B1-1.5*GA2B2+GA1B3

LRO
$ THIS PHASE HAS A DISORDERED CONTRIBUTION FROM FCC_A1
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
4 SUBLATTICES, SITES .25: .25: .25: .25
CONSTITUENTS: A,B : A,B : A,B : A,B

G(LRO,A:A:A:A;0) = 0.0
G(LRO,B:A:A:A;0) = +GA3B1
G(LRO,A:B:A:A;0) = +GA3B1
G(LRO,B:B:A:A;0) = +GA2B2
G(LRO,A:A:B:A;0) = +GA3B1
G(LRO,B:A:B:A;0) = +GA2B2
G(LRO,A:B:B:A;0) = +GA2B2
G(LRO,B:B:B:A;0) = +GA1B3
G(LRO,A:A:A:B;0) = +GA3B1
G(LRO,B:A:A:B;0) = +GA2B2
G(LRO,A:B:A:B;0) = +GA2B2
G(LRO,B:B:A:B;0) = +GA1B3
G(LRO,A:A:B:B;0) = +GA2B2
G(LRO,B:A:B:B;0) = +GA1B3
G(LRO,A:B:B:B;0) = +GA1B3
G(LRO,B:B:B:B;0) = 0.0

SYMBOL STATUS VALUE/FUNCTION

1 R 80000000 8.3145100E+00
2 RTLNP 20000000 +R*T*LN(1E-05*P)
103 UIJ 20000000 -100*R
104 GA3B1 20000000 +3*UIJ
105 GA2B2 20000000 +4*UIJ
106 GA1B3 20000000 +3*UIJ

GES: @?<Hit_return_to_continue>
GES: @@ ===========================================
GES: @@ Now we can start calculating
GES: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3:
POLY_3: @@ turn global minimization off
POLY_3: set-min-op
... the command in full is SET_MINIMIZATION_OPTIONS
This command is DEPRECATED and to be removed in the future!
Settings for global minimization:
Use global minimization /Y/: n
Settings for general calculations:
Force positive definite Phase Hessian /Y/: n
Control minimization step size /Y/:
POLY_3:
POLY_3: L-C
... the command in full is LIST_CONDITIONS
POLY_3: S-C T=60 P=1E5 N=1 X(B)=.4
... the command in full is SET_CONDITION
POLY_3: @@
POLY_3: @@ First calculate just with the full CVM phases
POLY_3: ch-st ph *=sus
... the command in full is CHANGE_STATUS
POLY_3: ch-st ph cvm cvm#2 cvm#3=ent 1
... the command in full is CHANGE_STATUS
POLY_3: @@
POLY_3: @@ L10 ordering, setting start composition essential ....
POLY_3: @@ The initial fraction of each species is bascially calculated as the
POLY_3: @@ product of the site fraction on each sublattice.
POLY_3: s-s-c cvm
... the command in full is SET_START_CONSTITUTION
Y(CVM_TET#1,S0) /1/: .002
Y(CVM_TET#1,S11) /1/: 1.16e-3
Y(CVM_TET#1,S12) /1/: 1.76e-1
Y(CVM_TET#1,S13) /1/: 1.16e-3
Y(CVM_TET#1,S14) /1/: 1.76e-1
Y(CVM_TET#1,S21) /1/: 7.56e-3
Y(CVM_TET#1,S22) /1/: 5e-5
Y(CVM_TET#1,S23) /1/: 7.56e-3
Y(CVM_TET#1,S24) /1/: 7.56e-3
Y(CVM_TET#1,S25) /1/: 6.08e-1
Y(CVM_TET#1,S26) /1/: 7.56e-3
Y(CVM_TET#1,S31) /1/: 1.76e-3
Y(CVM_TET#1,S32) /1/: 2e-5
Y(CVM_TET#1,S33) /1/: 1.76e-3
Y(CVM_TET#1,S34) /1/: 2e-5
Y(CVM_TET#1,S4) /1/: 4e-7
POLY_3:
POLY_3: @@ L12 ordering
POLY_3: s-s-c cvm#2
... the command in full is SET_START_CONSTITUTION
Y(CVM_TET#2,S0) /1/: .002
Y(CVM_TET#2,S11) /1/: .46
Y(CVM_TET#2,S12) /1/: .0078
Y(CVM_TET#2,S13) /1/: .0078
Y(CVM_TET#2,S14) /1/: .0078
Y(CVM_TET#2,S21) /1/: .168
Y(CVM_TET#2,S22) /1/: .168
Y(CVM_TET#2,S23) /1/: .168
Y(CVM_TET#2,S24) /1/: .0012
Y(CVM_TET#2,S25) /1/: .0012
Y(CVM_TET#2,S26) /1/: .0012
Y(CVM_TET#2,S31) /1/: 5e-6
Y(CVM_TET#2,S32) /1/: .002
Y(CVM_TET#2,S33) /1/: .002
Y(CVM_TET#2,S34) /1/: .002
Y(CVM_TET#2,S4) /1/: 1e-6
POLY_3:
POLY_3: s-s-c cvm#3 *
... the command in full is SET_START_CONSTITUTION
POLY_3:
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Global equilibrium calculation turned off, you can turn it on with
ADVANCED_OPTIONS GLOBAL_MINIMIZATION Y,,,,,,,,
19 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: xnp
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=60, P=1E5, N=1, X(B)=0.4
DEGREES OF FREEDOM 0

Temperature 60.00 K (-213.15 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -3.10213E+03, Enthalpy -2.96850E+03, Volume 0.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

A 6.0000E-01 6.0000E-01 2.0465E-02 -1.9401E+03 SER
B 4.0000E-01 4.0000E-01 6.0538E-05 -4.8452E+03 SER

CVM_TET#1 Status ENTERED Driving force 0.0000E+00

Moles 5.6950E-01, Mass 5.6950E+00, Volume fraction 0.0000E+00 Mole fractions:
A 5.89207E-01 B 4.10793E-01
Constitution:
S25 5.78440E-01 S24 1.28068E-02 S31 4.13398E-03 S22 2.56479E-04
S12 1.76120E-01 S23 1.28068E-02 S0 3.76373E-03 S32 1.15932E-04
S14 1.76120E-01 S26 1.28068E-02 S11 2.78465E-03 S34 1.15932E-04
S21 1.28068E-02 S33 4.13398E-03 S13 2.78465E-03 S4 3.67798E-06

CVM_TET#2 Status ENTERED Driving force 0.0000E+00

Moles 4.3050E-01, Mass 4.3050E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.14278E-01 B 3.85722E-01
Constitution:
S11 4.21306E-01 S13 1.38900E-02 S32 4.69234E-03 S25 3.19866E-03
S21 1.69717E-01 S12 1.38900E-02 S34 4.69234E-03 S24 3.19866E-03
S23 1.69717E-01 S14 1.38900E-02 S0 4.13973E-03 S31 5.05554E-05
S22 1.69717E-01 S33 4.69234E-03 S26 3.19866E-03 S4 8.90403E-06

CVM_TET#3 Status ENTERED Driving force -1.0709E-01

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.09450E-01 B 3.90550E-01
Constitution:
S11 1.09230E-01 S23 8.47466E-02 S21 8.47466E-02 S31 8.87560E-03
S13 1.09230E-01 S22 8.47466E-02 S24 8.47466E-02 S32 8.87560E-03
S14 1.09230E-01 S25 8.47466E-02 S0 1.86436E-02 S34 8.87560E-03
S12 1.09230E-01 S26 8.47466E-02 S33 8.87560E-03 S4 4.53364E-04
POLY_3: @?<Hit_return_to_continue>
POLY_3: s-c t=40
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
18 ITS, CPU TIME USED 0 SECONDS
POLY_3: s-s-c cvm#3 *
... the command in full is SET_START_CONSTITUTION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
18 ITS, CPU TIME USED 0 SECONDS
POLY_3: L-E
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VXNP/:
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=40, P=1E5, N=1, X(B)=0.4
DEGREES OF FREEDOM 0

Temperature 40.00 K (-233.15 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -3.06232E+03, Enthalpy -2.98938E+03, Volume 0.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

A 6.0000E-01 6.0000E-01 4.1519E-03 -1.8239E+03 SER
B 4.0000E-01 4.0000E-01 3.7621E-07 -4.9199E+03 SER
CVM_TET#1 Status ENTERED Driving force 0.0000E+00
Moles 6.6953E-01, Mass 6.6953E+00, Volume fraction 0.0000E+00 Mole fractions:
A 5.88358E-01 B 4.11642E-01
Constitution:
S25 6.26368E-01 S26 4.57470E-03 S31 6.44301E-04 S22 1.02379E-05
S12 1.76201E-01 S24 4.57470E-03 S33 6.44301E-04 S34 4.02672E-06
S14 1.76201E-01 S21 4.57470E-03 S11 4.60814E-04 S32 4.02672E-06
S23 4.57470E-03 S0 7.03194E-04 S13 4.60814E-04 S4 2.24689E-08

CVM_TET#2 Status ENTERED Driving force 0.0000E+00

Moles 3.3047E-01, Mass 3.3047E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.23586E-01 B 3.76414E-01
Constitution:
S11 4.81572E-01 S14 4.56422E-03 S33 7.57611E-04 S24 4.03145E-04
S23 1.66859E-01 S13 4.56422E-03 S34 7.57611E-04 S25 4.03145E-04
S22 1.66859E-01 S12 4.56422E-03 S0 6.77145E-04 S31 4.66624E-07
S21 1.66859E-01 S32 7.57611E-04 S26 4.03145E-04 S4 4.50770E-08

CVM_TET#3 Status ENTERED Driving force -3.4466E-01

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.15550E-01 B 3.84450E-01
Constitution:
S11 1.12327E-01 S22 8.23389E-02 S21 8.23389E-02 S32 8.17828E-03
S12 1.12327E-01 S25 8.23389E-02 S26 8.23389E-02 S33 8.17828E-03
S14 1.12327E-01 S23 8.23389E-02 S0 2.33728E-02 S34 8.17828E-03
S13 1.12327E-01 S24 8.23389E-02 S31 8.17828E-03 S4 5.71422E-04
POLY_3: @?<Hit_return_to_continue>
POLY_3: s-a-v 1 x(b) 0 .5,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 t 0 100,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: save tcex31a y
... the command in full is SAVE_WORKSPACES
POLY_3: map -
Version R mapping is selected

Organizing start points

NO INITIAL EQUILIBRIUM ADDED, TRYING TO FIX ONE

Generating start point 1
Generating start point 2

Phase region boundary 1 at: 4.116E-01 4.000E+01

CVM_TET#1
** CVM_TET#2
*** Buffer saved on file: tcex31a.POLY3
Terminating at diagram limit
CALCULATED 27 EQUILIBRIA

Phase region boundary 2 at: 4.116E-01 4.000E+01

CVM_TET#1
** CVM_TET#2
CALCULATED 26 EQUILIBRIA

Phase region boundary 2 at: 4.240E-01 8.061E+01

CVM_TET#1
** CVM_TET#2
CVM_TET#3

Phase region boundary 2 at: 4.147E-01 8.061E+01

** CVM_TET#2
CVM_TET#3
*** SORRY CANNOT CONTINUE *** 4

CALCULATED 95 EQUILIBRIA

Phase region boundary 2 at: 4.240E-01 8.061E+01

CVM_TET#1
** CVM_TET#3
Terminating at diagram limit
CALCULATED 24 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: tcex31a.POLY3
CPU time for maping 9 seconds
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x m-f b

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t
... the command in full is SET_DIAGRAM_AXIS
POST:
POST: set-title example 31a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Make an experimental data file to overlay the next calculation
POST: make tcex31 y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: back
POLY_3: @@
POLY_3: @@ It is interesting to compare with a CEF without any sro contribution.
POLY_3: @@ This is the classical FCC ordering diagram first calculated
POLY_3: @@ manually by W Shockley, J chem Phys, 6, (1938) p 130
POLY_3: read tcex31a
... the command in full is READ_WORKSPACES
POLY_3: list-ini-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
POLY_3:
POLY_3:
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3: c-st p *=sus
... the command in full is CHANGE_STATUS
POLY_3: c-st p lro lro#2 lro#3=ent 0
... the command in full is CHANGE_STATUS
POLY_3: s-c t=70 x(b)=.4
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
32 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=70, P=1E5, N=1., X(B)=0.4
DEGREES OF FREEDOM 0

Temperature 70.00 K (-203.15 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -3.08055E+03, Enthalpy -2.95310E+03, Volume 0.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

A 6.0000E-01 6.0000E-01 4.7333E-02 -1.7755E+03 SER
B 4.0000E-01 4.0000E-01 1.7400E-04 -5.0382E+03 SER

LRO#1 Status ENTERED Driving force 0.0000E+00

Moles 2.6762E-01, Mass 2.6762E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.74559E-01 B 3.25441E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 8.99309E-01 B 1.00691E-01
Sublattice 2, Number of sites 2.5000E-01
A 8.99309E-01 B 1.00691E-01
Sublattice 3, Number of sites 2.5000E-01
A 8.99309E-01 B 1.00691E-01
Sublattice 4, Number of sites 2.5000E-01
B 9.99692E-01 A 3.08116E-04

LRO#2 Status ENTERED Driving force -4.6485E-01

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.45965E-01 B 3.54035E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 6.45965E-01 B 3.54035E-01
Sublattice 2, Number of sites 2.5000E-01
A 6.45965E-01 B 3.54035E-01
Sublattice 3, Number of sites 2.5000E-01
A 6.45965E-01 B 3.54035E-01
Sublattice 4, Number of sites 2.5000E-01
A 6.45965E-01 B 3.54035E-01

LRO#3 Status ENTERED Driving force 0.0000E+00

Moles 7.3238E-01, Mass 7.3238E+00, Volume fraction 0.0000E+00 Mole fractions:
A 5.72756E-01 B 4.27244E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.99661E-01 B 3.38612E-04
Sublattice 2, Number of sites 2.5000E-01
A 9.99661E-01 B 3.38612E-04
Sublattice 3, Number of sites 2.5000E-01
B 8.54150E-01 A 1.45850E-01
Sublattice 4, Number of sites 2.5000E-01
B 8.54150E-01 A 1.45850E-01
POLY_3: @?<Hit_return_to_continue>
POLY_3: s-s-c lro#3
... the command in full is SET_START_CONSTITUTION
Y(LRO#3,A) /.9996613878/:
Y(LRO#3,B) /3.386121641E-04/:
Y(LRO#3,A#2) /.9996613878/:
Y(LRO#3,B#2) /3.386121641E-04/:
Y(LRO#3,A#3) /.1458499446/: 0.0001
Y(LRO#3,B#3) /.8541500554/: 0.9999
Y(LRO#3,A#4) /.1458499446/: .6
Y(LRO#3,B#4) /.8541500554/: .4
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
23 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=70, P=1E5, N=1., X(B)=0.4
DEGREES OF FREEDOM 0

Temperature 70.00 K (-203.15 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -3.09267E+03, Enthalpy -2.98506E+03, Volume 0.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

A 6.0000E-01 6.0000E-01 4.1721E-02 -1.8489E+03 SER
B 4.0000E-01 4.0000E-01 1.9961E-04 -4.9583E+03 SER

LRO#1 Status ENTERED Driving force -3.9691E-02

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.68667E-01 B 3.31333E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 8.91453E-01 B 1.08547E-01
Sublattice 2, Number of sites 2.5000E-01
A 8.91453E-01 B 1.08547E-01
Sublattice 3, Number of sites 2.5000E-01
A 8.91453E-01 B 1.08547E-01
Sublattice 4, Number of sites 2.5000E-01
B 9.99690E-01 A 3.09928E-04

LRO#2 Status ENTERED Driving force -4.9687E-01

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.39146E-01 B 3.60854E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 6.39146E-01 B 3.60854E-01
Sublattice 2, Number of sites 2.5000E-01
A 6.39146E-01 B 3.60854E-01
Sublattice 3, Number of sites 2.5000E-01
A 6.39146E-01 B 3.60854E-01
Sublattice 4, Number of sites 2.5000E-01
A 6.39146E-01 B 3.60854E-01

LRO#3 Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 1.0000E+01, Volume fraction 0.0000E+00 Mole fractions:
A 6.00000E-01 B 4.00000E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.98449E-01 B 1.55066E-03
Sublattice 2, Number of sites 2.5000E-01
A 9.98449E-01 B 1.55066E-03
Sublattice 3, Number of sites 2.5000E-01
B 9.92271E-01 A 7.72920E-03
Sublattice 4, Number of sites 2.5000E-01
B 6.04628E-01 A 3.95372E-01
POLY_3: @?<Hit_return_to_continue>
POLY_3: s-c x(b)=.33
... the command in full is SET_CONDITION
POLY_3: s-s-c lro *
... the command in full is SET_START_CONSTITUTION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
23 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=70, P=1E5, N=1., X(B)=0.33
DEGREES OF FREEDOM 0

Temperature 70.00 K (-203.15 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -2.85605E+03, Enthalpy -2.74060E+03, Volume 0.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

A 6.7000E-01 6.7000E-01 5.7336E-02 -1.6639E+03 SER
B 3.3000E-01 3.3000E-01 1.1554E-04 -5.2765E+03 SER

LRO#1 Status ENTERED Driving force 0.0000E+00

Moles 7.8876E-02, Mass 7.8876E-01, Volume fraction 0.0000E+00 Mole fractions:
A 6.87496E-01 B 3.12504E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.16558E-01 B 8.34422E-02
Sublattice 2, Number of sites 2.5000E-01
A 9.16558E-01 B 8.34422E-02
Sublattice 3, Number of sites 2.5000E-01
A 9.16558E-01 B 8.34422E-02
Sublattice 4, Number of sites 2.5000E-01
B 9.99689E-01 A 3.11152E-04

LRO#2 Status ENTERED Driving force -4.8130E-01

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.61498E-01 B 3.38502E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 6.61498E-01 B 3.38502E-01
Sublattice 2, Number of sites 2.5000E-01
A 6.61498E-01 B 3.38502E-01
Sublattice 3, Number of sites 2.5000E-01
A 6.61498E-01 B 3.38502E-01
Sublattice 4, Number of sites 2.5000E-01
A 6.61498E-01 B 3.38502E-01

LRO#3 Status ENTERED Driving force 0.0000E+00

Moles 9.2112E-01, Mass 9.2112E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.68502E-01 B 3.31498E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.82295E-01 B 1.77045E-02
Sublattice 2, Number of sites 2.5000E-01
A 9.82295E-01 B 1.77045E-02
Sublattice 3, Number of sites 2.5000E-01
B 9.99255E-01 A 7.44800E-04
Sublattice 4, Number of sites 2.5000E-01
A 7.08671E-01 B 2.91329E-01
POLY_3: @?<Hit_return_to_continue>
POLY_3: s-a-v 2 t 0 250 5
... the command in full is SET_AXIS_VARIABLE
POLY_3:
POLY_3: list-ini-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
POLY_3:
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3: save tcex31c y
... the command in full is SAVE_WORKSPACES
POLY_3:
POLY_3: add -1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3:
POLY_3: list-ini-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
No 1 -1 T=70, P=100000, N=1., X(B)=0.33
POLY_3:
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3: map -
Version R mapping is selected

Organizing start points

Using ADDED start equilibria

Generating start point 1

Generating start point 2

Phase region boundary 1 at: 3.315E-01 7.000E+01

** LRO#1
LRO#3
*** SORRY CANNOT CONTINUE *** 4

CALCULATED 41 EQUILIBRIA

Phase region boundary 2 at: 3.315E-01 7.000E+01

** LRO#1
LRO#3
Terminating at diagram limit
CALCULATED 68 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: tcex31c.POLY3
CPU time for maping 3 seconds
POLY_3: @@ Add the A2/L1_2 line
POLY_3: read tcex31c
... the command in full is READ_WORKSPACES
POLY_3:
POLY_3:
POLY_3: list-ini-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
POLY_3:
POLY_3:
POLY_3:
POLY_3: s-c x(b)=.15 t=110
... the command in full is SET_CONDITION
POLY_3: s-a-s f
... the command in full is SET_ALL_START_VALUES
Forcing automatic start values
Automatic start values will be set
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
38 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=110, P=1E5, N=1., X(B)=0.15
DEGREES OF FREEDOM 0

Temperature 110.00 K (-163.15 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -1.66707E+03, Enthalpy -1.39975E+03, Volume 0.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

A 8.5000E-01 8.5000E-01 7.3635E-01 -2.7991E+02 SER
B 1.5000E-01 1.5000E-01 2.9909E-05 -9.5277E+03 SER

LRO#1 Status ENTERED Driving force 0.0000E+00

Moles 7.2552E-01, Mass 7.2552E+00, Volume fraction 0.0000E+00 Mole fractions:
A 8.40743E-01 B 1.59257E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.74694E-01 B 2.53056E-02
Sublattice 2, Number of sites 2.5000E-01
A 9.74694E-01 B 2.53056E-02
Sublattice 3, Number of sites 2.5000E-01
A 9.74694E-01 B 2.53056E-02
Sublattice 4, Number of sites 2.5000E-01
B 5.61112E-01 A 4.38888E-01

LRO#2 Status ENTERED Driving force 0.0000E+00

Moles 2.7448E-01, Mass 2.7448E+00, Volume fraction 0.0000E+00 Mole fractions:
A 8.74469E-01 B 1.25531E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 8.74469E-01 B 1.25531E-01
Sublattice 2, Number of sites 2.5000E-01
A 8.74469E-01 B 1.25531E-01
Sublattice 3, Number of sites 2.5000E-01
A 8.74469E-01 B 1.25531E-01
Sublattice 4, Number of sites 2.5000E-01
A 8.74469E-01 B 1.25531E-01

LRO#3 Status ENTERED Driving force -8.9177E-01

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.31106E-01 B 3.68894E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.99208E-01 B 7.91803E-04
Sublattice 2, Number of sites 2.5000E-01
A 9.99208E-01 B 7.91803E-04
Sublattice 3, Number of sites 2.5000E-01
B 7.36997E-01 A 2.63003E-01
Sublattice 4, Number of sites 2.5000E-01
B 7.36997E-01 A 2.63003E-01
POLY_3: @?<Hit_return_to_continue>
POLY_3:
POLY_3: list-ini-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
POLY_3:
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3: map -
Version R mapping is selected

Organizing start points

NO INITIAL EQUILIBRIUM ADDED, TRYING TO FIX ONE

Generating start point 1
Generating start point 2

Phase region boundary 1 at: 1.593E-01 1.100E+02

LRO#1
** LRO#2
MAPPING TERMINATED 1
CALCULATED 55 EQUILIBRIA

Phase region boundary 2 at: 1.593E-01 1.100E+02

LRO#1
** LRO#2
Terminating at diagram limit
CALCULATED 69 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: tcex31c.POLY3
CPU time for maping 1 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-s x n 0 .5
... the command in full is SET_SCALING_STATUS
POST: @@ Usually some 2nd order lines also appear
POST: set-title example 31b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: a-e-d y tcex31 0; 1;
... the command in full is APPEND_EXPERIMENTAL_DATA
POST:
POST: set-title example 31c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: ba
... the command in full is BACK
POLY_3: read tcex31c
... the command in full is READ_WORKSPACES
POLY_3: go g
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM version 5.2
GES: @@ Now we will add a reciprocal parameter to LRO which describes
GES: @@ the SRO contribution. The default value of this is
GES: @@ the bond energy. One can have 3 different such parameters
GES: @@ depending on if one is at 25%B, 50%B or 75%B. Here we just take the
GES: @@ same value.
GES:
GES: e-sym f GSROAA,,UIJ;,,,,,
... the command in full is ENTER_SYMBOL
GES: e-sym f GSROAB,,UIJ;,,,,,
... the command in full is ENTER_SYMBOL
GES: e-sym f GSROBB,,UIJ;,,,,,
... the command in full is ENTER_SYMBOL
GES:
GES: e-par l(lro,a,b:a,b:*:*),,GSROAB;,,,,
... the command in full is ENTER_PARAMETER
L(LRO,A,B:A,B:*:*;0)
GES: e-par l(lro,a,b:*:a,b:*),,GSROAB;,,,,
... the command in full is ENTER_PARAMETER
L(LRO,A,B:*:A,B:*;0)
GES: e-par l(lro,a,b:*:*:a,b),,GSROAB;,,,,
... the command in full is ENTER_PARAMETER
L(LRO,A,B:*:*:A,B;0)
GES: e-par l(lro,*:a,b:a,b:*),,GSROAB;,,,,
... the command in full is ENTER_PARAMETER
L(LRO,*:A,B:A,B:*;0)
GES: e-par l(lro,*:a,b:*:a,b),,GSROAB;,,,,
... the command in full is ENTER_PARAMETER
L(LRO,*:A,B:*:A,B;0)
GES: e-par l(lro,*:*:a,b:a,b),,GSROAB;,,,,
... the command in full is ENTER_PARAMETER
L(LRO,*:*:A,B:A,B;0)
GES: l-p-d lro
... the command in full is LIST_PHASE_DATA

LRO
$ THIS PHASE HAS A DISORDERED CONTRIBUTION FROM FCC_A1
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
4 SUBLATTICES, SITES .25: .25: .25: .25
CONSTITUENTS: A,B : A,B : A,B : A,B
G(LRO,A:A:A:A;0) = 0.0
G(LRO,B:A:A:A;0) = +GA3B1
G(LRO,A:B:A:A;0) = +GA3B1
G(LRO,B:B:A:A;0) = +GA2B2
G(LRO,A:A:B:A;0) = +GA3B1
G(LRO,B:A:B:A;0) = +GA2B2
G(LRO,A:B:B:A;0) = +GA2B2
G(LRO,B:B:B:A;0) = +GA1B3
G(LRO,A:A:A:B;0) = +GA3B1
G(LRO,B:A:A:B;0) = +GA2B2
G(LRO,A:B:A:B;0) = +GA2B2
G(LRO,B:B:A:B;0) = +GA1B3
G(LRO,A:A:B:B;0) = +GA2B2
G(LRO,B:A:B:B;0) = +GA1B3
G(LRO,A:B:B:B;0) = +GA1B3
G(LRO,B:B:B:B;0) = 0.0
L(LRO,A,B:A,B:*:*;0) = +GSROAB
L(LRO,A,B:*:A,B:*;0) = +GSROAB
L(LRO,A,B:*:*:A,B;0) = +GSROAB
L(LRO,*:A,B:A,B:*;0) = +GSROAB
L(LRO,*:A,B:*:A,B;0) = +GSROAB
L(LRO,*:*:A,B:A,B;0) = +GSROAB
GES:
GES: @?<Hit_return_to_continue>
GES: @@ These reciprocal parameters do not give any contribution to the
GES: @@ disordered state as the contribution from the ordered phase is zero there.
GES: @@ But it is in the disordered state that the sro contribution
GES: @@ to the Gibbs energy is most important. We must add regular solution
GES: @@ parameters to the FCC phase giving the same contribution. These can
GES: @@ be derived by setting all site-fractions for the same element equal,
GES: @@ i.e. the disordered state.
GES: e-par l(fcc,a,b;0),,GA3B1+1.5*GA2B2+GA1B3+
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;0)
& 0.375*GSROAA+0.75*GSROAB+0.375*GSROBB;,,,,,
GES: e-par l(fcc,a,b;1),,2*GA3B1-2*GA1B3+0.75*GSROAA-0.75*GSROBB;,,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;1)
GES: e-par l(fcc,a,b;2),,GA3B1-1.5*GA2B2+GA1B3-1.5*GSROAB;,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;2)
GES: e-par l(fcc,a,b;3),,-0.75*GSROAA+0.75*GSROBB;,,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;3)
GES: e-par l(fcc,a,b;4),,-0.375*GSROAA+0.75*GSROAB-0.375*GSROBB;,,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;4)
GES: l-p-d fcc
... the command in full is LIST_PHASE_DATA

FCC_A1
$ THIS PHASE IS THE DISORDERED PART OF LRO
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
CONSTITUENTS: A,B

G(FCC_A1,A;0)-G(FCC,A;0) = 0.0
G(FCC_A1,B;0)-G(FCC,B;0) = 0.0
L(FCC_A1,A,B;0) = +GA3B1+1.5*GA2B2+GA1B3+.375*GSROAA+.75*GSROAB
+.375*GSROBB
L(FCC_A1,A,B;1) = +2*GA3B1-2*GA1B3+.75*GSROAA-.75*GSROBB
L(FCC_A1,A,B;2) = +GA3B1-1.5*GA2B2+GA1B3-1.5*GSROAB
L(FCC_A1,A,B;3) = -.75*GSROAA+.75*GSROBB
L(FCC_A1,A,B;4) = -.375*GSROAA+.75*GSROAB-.375*GSROBB
GES:
GES: @?<Hit_return_to_continue>
GES: ba
... the command in full is BACK
POLY_3: c-st p lro#3=e 0
... the command in full is CHANGE_STATUS
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=70, P=1E5, N=1., X(B)=0.33
DEGREES OF FREEDOM 0
POLY_3:
POLY_3: s-c t=40
... the command in full is SET_CONDITION
POLY_3: s-a-s f
... the command in full is SET_ALL_START_VALUES
Forcing automatic start values
Automatic start values will be set
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Global equilibrium calculation turned off, you can turn it on with
ADVANCED_OPTIONS GLOBAL_MINIMIZATION Y,,,,,,,,
27 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=40, P=1E5, N=1., X(B)=0.33
DEGREES OF FREEDOM 0

Temperature 40.00 K (-233.15 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -2.81177E+03, Enthalpy -2.73484E+03, Volume 0.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

A 6.7000E-01 6.7000E-01 5.5303E-03 -1.7286E+03 SER
B 3.3000E-01 3.3000E-01 2.8612E-07 -5.0109E+03 SER

LRO#1 Status ENTERED Driving force 0.0000E+00

Moles 9.1974E-01, Mass 9.1974E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.79151E-01 B 3.20849E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.05532E-01 B 9.44682E-02
Sublattice 2, Number of sites 2.5000E-01
A 9.05532E-01 B 9.44682E-02
Sublattice 3, Number of sites 2.5000E-01
A 9.05532E-01 B 9.44682E-02
Sublattice 4, Number of sites 2.5000E-01
B 9.99993E-01 A 6.81574E-06

LRO#2 Status ENTERED Driving force -3.8166E-01

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.26318E-01 B 3.73682E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 6.26318E-01 B 3.73682E-01
Sublattice 2, Number of sites 2.5000E-01
A 6.26318E-01 B 3.73682E-01
Sublattice 3, Number of sites 2.5000E-01
A 6.26318E-01 B 3.73682E-01
Sublattice 4, Number of sites 2.5000E-01
A 6.26318E-01 B 3.73682E-01

LRO#3 Status ENTERED Driving force 0.0000E+00

Moles 8.0263E-02, Mass 8.0263E-01, Volume fraction 0.0000E+00 Mole fractions:
A 5.65144E-01 B 4.34856E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.99996E-01 B 4.15407E-06
Sublattice 2, Number of sites 2.5000E-01
A 9.99996E-01 B 4.15407E-06
Sublattice 3, Number of sites 2.5000E-01
B 8.69708E-01 A 1.30292E-01
Sublattice 4, Number of sites 2.5000E-01
B 8.69708E-01 A 1.30292E-01
POLY_3: @?<Hit_return_to_continue>
POLY_3: save tcex31d y
... the command in full is SAVE_WORKSPACES
POLY_3:
POLY_3: list-ini-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
POLY_3:
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3: map -
Version R mapping is selected

Organizing start points

NO INITIAL EQUILIBRIUM ADDED, TRYING TO FIX ONE

Generating start point 1
Generating start point 2

Phase region boundary 1 at: 3.208E-01 4.000E+01

LRO#1
** LRO#3
*** SORRY CANNOT CONTINUE *** 4

CALCULATED 35 EQUILIBRIA

Phase region boundary 2 at: 3.208E-01 4.000E+01

LRO#1
** LRO#3
CALCULATED 22 EQUILIBRIA

Phase region boundary 2 at: 3.685E-01 7.734E+01

LRO#1
LRO#2
** LRO#3

Phase region boundary 2 at: 4.193E-01 7.734E+01

** LRO#2
LRO#3
Terminating at diagram limit
CALCULATED 23 EQUILIBRIA

Phase region boundary 2 at: 3.685E-01 7.734E+01

LRO#1
** LRO#2
Terminating at diagram limit
CALCULATED 90 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: tcex31d.POLY3
CPU time for maping 6 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: set-title example 31d

POST: s-s y n
... the command in full is SET_SCALING_STATUS
MIN VALUE : 0 100
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: a-e-d y tcex31 0; 1;
... the command in full is APPEND_EXPERIMENTAL_DATA
POST: set-title example 31e
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 21 seconds
THERMO-CALC (2008.05.27:16.51) :example 31a
DATABASE:User data 2008. 5.27
P=1E5, N=1
100
90
80
70
60

T
50
40
30
20
10
0
0.1 0.2 0.3 0.4 0.5
MOLE_FRACTION B
THERMO-CALC (2008.05.27:16.51) :example 31b
DATABASE:User data 2008. 5.27
P=1E5, N=1.;
250

200

150

100

TEMPERATURE_KELVIN
50

0
0 0.1 0.2 0.3 0.4 0.5
MOLE_FRACTION B
THERMO-CALC (2008.05.27:16.51) :example 31c
DATABASE:User data 2008. 5.27
P=1E5, N=1.;
250

200

150

100

TEMPERATURE_KELVIN
50

0
0 0.1 0.2 0.3 0.4 0.5
MOLE_FRACTION B
THERMO-CALC (2008.05.27:16.51) :example 31d
DATABASE:User data 2008. 5.27
P=1E5, N=1.;
100
90
80
70
60
50
40
30

TEMPERATURE_KELVIN
20
10
0
0 0.1 0.2 0.3 0.4 0.5
MOLE_FRACTION B
THERMO-CALC (2008.05.27:16.51) :example 31e
DATABASE:User data 2008. 5.27
P=1E5, N=1.;
100
90
80
70
60
50
40
30

TEMPERATURE_KELVIN
20
10
0
0 0.1 0.2 0.3 0.4 0.5
MOLE_FRACTION B
32

Calculation
of oxide layers on steel
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculation of oxide layers on steel
SYS: @@ and show how to append databases
SYS: @@
SYS: set-log ex32,,,
SYS: go d
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw tcfe6
... the command in full is SWITCH_DATABASE
TDB_TCFE6: d-sys fe cr c v mn si
... the command in full is DEFINE_SYSTEM
FE CR C
V MN SI
DEFINED
TDB_TCFE6: rej ph /all
... the command in full is REJECT
LIQUID:L BCC_A2 FCC_A1
HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M5C2 M3C2 MC_ETA
KSI_CARBIDE Z_PHASE FE4N_LP1
FECN_CHI SIGMA CHI_A12
LAVES_PHASE_C14 M3SI CR3SI
FE2SI MSI M5SI3
AL4C3 FE8SI2C SIC
REJECTED
TDB_TCFE6: rest ph fcc bcc hcp m23 m7 cem
... the command in full is RESTORE
FCC_A1 BCC_A2 HCP_A3
M23C6 M7C3 CEMENTITE
RESTORED
TDB_TCFE6: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’J-O. Andersson, Calphad, 11 (1987), 271-276; TRITA 0314; C-CR’
’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’
’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C
-FE’
’W. Huang, Metall. Trans. A, 21A (1990), 2115-2123; TRITA-MAC 411 (Rev
1989); C-FE-MN’
:
:
:
’K. Frisk, Metall. Trans. A, 21A (1990), 2477-2488; TRITA 0409 (1989); CR
-FE-N’
’K. Frisk, Calphad, 17 (1993), 335-349; Cr-Mn-N’
’W. Huang, TRITA-MAC 441 (1990); Fe-Mn-V-C *’
’P. Gustafson, Metall. Trans. A, 19A (1988), 2547-2554; TRITA-MAC 348,
(1987); C-CR-FE-W’
’B.-J. Lee, TRITA-MAC 475 (1991); C-Cr-Fe-V’
’C. Qiu, Metall. Trans. A, 24A (1993), 2393-2409; Cr-Fe-Mn-N’
’A. Fernandez Guillermet and G. Grimvall,J. Phys. Chem. Solids, 1992, Vol.
53, pp. 105-125; Molar volumes’
-OK-
TDB_TCFE6: @@ All oxides from the substance database
TDB_TCFE6: app ssub4
... the command in full is APPEND_DATABASE
Current database: SGTE Substances Database v4

VA DEFINED
APP:
APP: d-sys fe cr v si mn o c
... the command in full is DEFINE_SYSTEM
FE CR V
SI MN O
C DEFINED
APP: get
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "M" AT PHASE CR_S
... the command in full is AMEND_PHASE_DESCRIPTION
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "M" AT PHASE FE_S
... the command in full is AMEND_PHASE_DESCRIPTION
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "M" AT PHASE FE_S2
... the command in full is AMEND_PHASE_DESCRIPTION
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "M" AT PHASE FE_S3
... the command in full is AMEND_PHASE_DESCRIPTION
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "M" AT PHASE MN_S
... the command in full is AMEND_PHASE_DESCRIPTION
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "M" AT PHASE MN_S3
... the command in full is AMEND_PHASE_DESCRIPTION
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "M" AT PHASE MN_S4
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

C1<G> T.C.R.A.S. Class: 1

C1O1<G> JANAF THERMOCHEMICAL TABLES SGTE **
CARBON MONOXIDE <GAS>
STANDARD STATE : CODATA KEY VALUE. /CP FROM JANAF PUB. 9/65
C1O2<G> T.C.R.A.S. Class: 2
CARBON DIOXIDE <GAS>
C1SI1<G> T.C.R.A.S. Class: 5
SILICON CARBIDE <GAS>
:
:
:
O2SI1<TRIDYMITE> N.P.L.
Data from an assessment by T I Barry, reported in paper on CaO-SiO2
syst
by J R Taylor and A T Dinsdale, CALPHAD, 1990, 19(1), 71-88
V1 S.G.T.E. **
VANADIUM
Data from SGTE Unary DB
FE0.947O1<WUSTITE> T.C.R.A.S Class: 5
WUSTITE. Data provided by T.C.R.A.S. in 2000
-OK-
APP: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c b(cr)=16 b(v)=.1 b(c)=1 b(mn)=.3 b(si)=.3 t=1073 p=1e5 b=100
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
B(CR)=16, B(V)=0.1, B(C)=1, B(MN)=0.3, B(SI)=0.3, T=1073, P=1E5, B=100
DEGREES OF FREEDOM 1
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ We have atomic oxygen as component, later we will use
POLY_3: @@ the partial pressure of o2 as output. The state variable LNACR is
POLY_3: @@ the chemical potential divided by RT, usual values are between -40 and 0
POLY_3: s-c lnacr(o)=-30
... the command in full is SET_CONDITION
POLY_3: s-r-s o gas * 1e5
... the command in full is SET_REFERENCE_STATE
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 9655 grid points in 0 s
167 ITS, CPU TIME USED 1 SECONDS
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: SSUB4

Conditions:
B(CR)=16, B(V)=0.1, B(C)=1, B(MN)=0.3, B(SI)=0.3, T=1073, P=1E5, B=100,
LNACR(O)=-30
DEGREES OF FREEDOM 0

Temperature 1073.00 K ( 799.85 C), Pressure 1.000000E+05

Number of moles of components 2.11919E+00, Mass in grams 1.00000E+02
Total Gibbs energy -2.20047E+05, Enthalpy -7.06797E+04, Volume 1.10012E-05

Component Moles W-Fraction Activity Potential Ref.stat

C 8.3257E-02 1.0000E-02 5.8845E-02 -2.5273E+04 SER
CR 3.0772E-01 1.6000E-01 4.8455E-04 -6.8091E+04 SER
FE 1.3787E+00 7.6998E-01 4.8658E-03 -4.7512E+04 SER
MN 5.4607E-03 3.0000E-03 2.1415E-06 -1.1646E+05 SER
O 3.3137E-01 5.3016E-02 9.3576E-14 -2.6764E+05 GAS
SI 1.0681E-02 3.0000E-03 3.0562E-11 -2.1600E+05 SER
V 1.9631E-03 1.0000E-03 4.9690E-08 -1.5004E+05 SER

FCC_A1#2 Status ENTERED Driving force 0.0000E+00

Moles 1.3776E+00, Mass 7.5678E+01, Volume fraction 8.9758E-01 Mass fractions:
FE 9.73834E-01 C 4.08855E-03 SI 1.08984E-04 O 0.00000E+00
CR 2.06433E-02 MN 1.26798E-03 V 5.72698E-05

CR2O3_S Status ENTERED Driving force 0.0000E+00

Moles 5.1195E-01, Mass 1.5562E+01, Volume fraction 0.0000E+00 Mass fractions:
CR 6.84207E-01 C 0.00000E+00 MN 0.00000E+00 V 0.00000E+00
O 3.15793E-01 SI 0.00000E+00 FE 0.00000E+00

M7C3 Status ENTERED Driving force 0.0000E+00

Moles 1.9165E-01, Mass 7.8927E+00, Volume fraction 1.0242E-01 Mass fractions:
CR 4.80188E-01 C 8.74967E-02 MN 2.01892E-03 SI 0.00000E+00
FE 4.18176E-01 V 1.21208E-02 O 0.00000E+00

BETA_QUARTZ Status ENTERED Driving force 0.0000E+00

Moles 2.6027E-02, Mass 5.2128E-01, Volume fraction 0.0000E+00 Mass fractions:
O 5.32554E-01 C 0.00000E+00 MN 0.00000E+00 CR 0.00000E+00
SI 4.67446E-01 V 0.00000E+00 FE 0.00000E+00

TEPHROITE Status ENTERED Driving force 0.0000E+00

Moles 1.1984E-02, Mass 3.4575E-01, Volume fraction 0.0000E+00 Mass fractions:
MN 5.44054E-01 SI 1.39069E-01 V 0.00000E+00 CR 0.00000E+00
O 3.16878E-01 C 0.00000E+00 FE 0.00000E+00
POLY_3: sh lnacr(o)
... the command in full is SHOW_VALUE
LNACR(O)=-30.
POLY_3: @@ List also the activity of O2
POLY_3: show lnacr(o2,gas)
... the command in full is SHOW_VALUE
LNACR(O2,GAS)=-60.
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Vary the normalized chemical potential of oxygen between -20 and -40
POLY_3: s-a-v 1 lnacr(o)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: -40
Max value /1/: -20
Increment /.5/: 0.25
POLY_3: save tcex32 y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: NORMAL
No initial equilibrium, using default
Step will start from axis value -30.0000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from -30.0000 for:

BETA_QUARTZ
CR2O3_S
FCC_A1#2
M7C3
TEPHROITE
Global check of adding phase at -2.96509E+01
Calculated 4 equilibria

Phase Region from -29.6509 for:

BETA_QUARTZ
CEMENTITE
CR2O3_S
FCC_A1#2
M7C3
TEPHROITE
Global check of removing phase at -2.95537E+01
Calculated 3 equilibria

Phase Region from -29.5537 for:

BETA_QUARTZ
CEMENTITE
CR2O3_S
FCC_A1#2
TEPHROITE
Global check of adding phase at -2.95372E+01
Calculated 3 equilibria

Phase Region from -29.5372 for:

BETA_QUARTZ
CEMENTITE
CR2O3_S
FCC_A1#1
FCC_A1#2
TEPHROITE
Global check of adding phase at -2.82626E+01
Calculated 8 equilibria

:
:
:

Phase Region from -31.0652 for:

BCC_A2
BETA_QUARTZ
CR2O3_S
M23C6
M7C3
TEPHROITE
Global check of removing phase at -3.10728E+01
Calculated 3 equilibria

Phase Region from -31.0728 for:

BCC_A2
BETA_QUARTZ
M23C6
M7C3
TEPHROITE
Global check of removing phase at -3.12947E+01
Calculated 4 equilibria

Phase Region from -31.2947 for:

BCC_A2
M23C6
M7C3
TEPHROITE
Global check of removing phase at -3.14106E+01
Calculated 3 equilibria

Phase Region from -31.4106 for:

BCC_A2
M23C6
M7C3
Global test at -3.32500E+01 .... OK
*** Buffer saved on file: tcex32.POLY3
Global test at -3.57500E+01 .... OK
Global test at -3.82500E+01 .... OK
Terminating at -40.0000
Calculated 38 equilibria
*** Buffer saved on file: tcex32.POLY3
POLY_3:
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: @@ In Thermo-Calc, all lines for metastable phases are dashed in order to
POST: @@ differ from the solid phases. However, in this plot, too many dashed
POST: @@ lines are difficult to read. We can force to always use solid lines.
POST: s-p-o
... the command in full is SET_PLOT_OPTIONS
PLOT HEADER /Y/: y
PLOT LOGO /Y/: y
PLOT FOOTER /Y/: y
WHITE-CONTOURED-PS-CHARS /N/: n
PLOT REMOTE EXPONENT(S) /Y/: y
PLOT SYMBOLS AT NODE POINTS /0/:
SYMBOL SIZE /.1/:
WRITE CONDITIONS? /Y/: y
WRITE DATABASE NAME? /Y/: y
Always initiate POST on re-entering: /Y/: y
Always solid line: /N/: y
POST:
POST: s-d-a x acr(o2,gas)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y bpw(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-a-ty
... the command in full is SET_AXIS_TYPE
AXIS (X, Y OR Z) : x
AXIS TYPE /LINEAR/: log
POST: set-title example 32a
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-lab f
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-s x n 1e-28 1e-18
... the command in full is SET_SCALING_STATUS
POST: set-title example 32b
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-a-ty y
... the command in full is SET_AXIS_TYPE
AXIS TYPE /LINEAR/: log
POST: s-s y n 1e-4 1
... the command in full is SET_SCALING_STATUS
POST: set-title example 32c
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Finally plot how the composition of FCC varies.
POST: s-d-a y w(fcc#2,*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-s y n 1e-12 1
... the command in full is SET_SCALING_STATUS
POST: set-title example 32d
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 19 seconds
THERMO-CALC (2008.05.27:16.52) :example 32a
DATABASE:SSUB4
B(CR)=16, B(V)=0.1, B(C)=1, B(MN)=0.3, B(SI)=0.3, T=1073, P=1E5, B=100;
0.9

0.8

0.7

0.6

0.5

0.4

BPW(*)
0.3

0.2

0.1

0
10-3610-3410-3210-3010-2810-2610-2410-2210-2010-1810-16
ACR(O2,GAS)
THERMO-CALC (2008.05.27:16.52) :example 32b
DATABASE:SSUB4
B(CR)=16, B(V)=0.1, B(C)=1, B(MN)=0.3, B(SI)=0.3, T=1073, P=1E5, B=100;
0.9 15
15
15 1:ACR(O2,GAS),BPW(BETA_QUARTZ)
2:ACR(O2,GAS),BPW(CR2O3_S)
0.8 3
15 3:ACR(O2,GAS),BPW(FCC_A1#2)
33 33 33 4:ACR(O2,GAS),BPW(M7C3)
3 33 5:ACR(O2,GAS),BPW(TEPHROITE)
0.7 6:ACR(O2,GAS),BPW(CEMENTITE)
33 333 7:ACR(O2,GAS),BPW(FCC_A1#1)
33 14 8:ACR(O2,GAS),BPW(C_S)
0.6 9:ACR(O2,GAS),BPW(O3V2_S)
10:ACR(O2,GAS),BPW(CR2FE1O4_S)
11:ACR(O2,GAS),BPW(FE1O4V2_S)
0.5 12:ACR(O2,GAS),BPW(GAS)
13:ACR(O2,GAS),BPW(FAYALITE)
14:ACR(O2,GAS),BPW(FE1O1_S)
0.4

BPW(*)
15:ACR(O2,GAS),BPW(BCC_A2)
10 10 1010
10
10
1010 16:ACR(O2,GAS),BPW(M23C6)
0.3
2 22 22
2
0.2 2
2
44 4 2
0.1 44 66
44 6
16 2
16 112 12
13 12
1
515 5
2 1515
16 15
5
11516 51
1 55
1 71 7
8 1 8
8
7
9 8
19 5
9 8
9
10891 5
11 5
8
1 81 115
11
11
12
13 5
1213
11
14 1113
0
-28 -27 -26 -25 -24 -23 -22 -21 -20 -19
10 10 10 10 10 10 10 10 10 10 10-18
ACR(O2,GAS)
THERMO-CALC (2008.05.27:16.52) :example 32c
DATABASE:SSUB4
B(CR)=16, B(V)=0.1, B(C)=1, B(MN)=0.3, B(SI)=0.3, T=1073, P=1E5, B=100;
100 15
15
15 15
15
3 3 33 33
33 3 1:ACR(O2,GAS),BPW(BETA_QUARTZ)
33 333 3
14 14
2:ACR(O2,GAS),BPW(CR2O3_S)
10 10 10 1010
10
10
1010 3:ACR(O2,GAS),BPW(FCC_A1#2)
2 2 22 22 4:ACR(O2,GAS),BPW(M7C3)
22 5:ACR(O2,GAS),BPW(TEPHROITE)
2
444 4 6:ACR(O2,GAS),BPW(CEMENTITE)
10-1 44 6
446 7:ACR(O2,GAS),BPW(FCC_A1#1)
6 8:ACR(O2,GAS),BPW(C_S)
9:ACR(O2,GAS),BPW(O3V2_S)
16
2 12 10:ACR(O2,GAS),BPW(CR2FE1O4_S)
16
16
16 11:ACR(O2,GAS),BPW(FE1O4V2_S)
12
13
13
13 13
12 12:ACR(O2,GAS),BPW(GAS)
12
10-2 13:ACR(O2,GAS),BPW(FAYALITE)
2 14:ACR(O2,GAS),BPW(FE1O1_S)
11 111 1 5
1515
1 1 5
18 1 5
1 5
155 5
8 81 81

BPW(*)
15:ACR(O2,GAS),BPW(BCC_A2)
15 5 55
88 8 8 16:ACR(O2,GAS),BPW(M23C6)
5 5
5 11 11
11
1111 11
1
7
79 99 9 9
5
10-3
7
1
7

10-4
10-2810-2710-2610-2510-2410-2310-2210-2110-2010-1910-18
ACR(O2,GAS)
THERMO-CALC (2008.05.27:16.52) :example 32d
DATABASE:SSUB4
B(CR)=16, B(V)=0.1, B(C)=1, B(MN)=0.3, B(SI)=0.3, T=1073, P=1E5, B=100;
333 3 3 33 33 3 33 33 333 3 3
100 1:ACR(O2,GAS),W(FCC_A1#2,C)
2222 2:ACR(O2,GAS),W(FCC_A1#2,CR)
22 3:ACR(O2,GAS),W(FCC_A1#2,FE)
-2 22 1 1 1 1111 4:ACR(O2,GAS),W(FCC_A1#2,MN)
10 444 111 12 1 11 1 1 6:ACR(O2,GAS),W(FCC_A1#2,SI)
666 4 11 2 7:ACR(O2,GAS),W(FCC_A1#2,V)
111 61 4 44
4 2 1
6 77 47
7 2
7777 4 7 2
10-4 77677
666 4
77
2
44
2
6 7 4444
-6 66 7 4
10 2
22
6 7 2
77
7 2

W(FCC#2,*)
-8
10
66

66
10-10
6
6

10-12
10-2810-2710-2610-2510-2410-2310-2210-2110-2010-1910-18
ACR(O2,GAS)
33

Benchmark calculation
an isopleth in the Fe-Cr-C system
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Benchmark calculation for Fe-Cr-C isopleth
SYS: @@
SYS: set-log ex33,,,,
SYS: go d
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw PTERN
... the command in full is SWITCH_DATABASE
Current database: TCS Public Ternary Alloys TDB v1

VA DEFINED
TDB_PTERN: d-sys fe cr c
... the command in full is DEFINE_SYSTEM
FE CR C
DEFINED
TDB_PTERN: rej ph /all
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
HCP_A3 GRAPHITE SIGMA
CEMENTITE M3C2 M7C3
M23C6 V3C2 REJECTED
TDB_PTERN: rest ph liq fcc bcc gra sigma cem m23 m7 m3c2
... the command in full is RESTORE
LIQUID:L FCC_A1 BCC_A2
GRAPHITE SIGMA CEMENTITE
M23C6 M7C3 M3C2
RESTORED
TDB_PTERN: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317
-425, also in NPL Report DMA(A)195 Rev. August 1990’
’J-O Andersson, Calphad Vol 11 (1987) p 271-276, TRITA 0314; C-CR’
’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984);
C-FE’
’J-O Andersson, B. Sundman, CALPHAD Vol 11, (1987), p 83-92 TRITA 0270
(1986); CR-FE’
’Byeong-Joo Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2;
Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’
’J-O Andersson, Met. Trans A, Vol 19A, (1988) p 627-636 TRITA 0207 (1986);
C-CR-FE’
-OK-
TDB_PTERN: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=1200,p=1e5,n=1 w(cr)=.13 w(c)=.01
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7847 grid points in 0 s
Found the set of lowest grid points in 1 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: s-a-v 1 w(c) 0 .02
... the command in full is SET_AXIS_VARIABLE
Increment /5E-04/: 5E-04
POLY_3: s-a-v 2 t 800 2000
... the command in full is SET_AXIS_VARIABLE
Increment /30/: 30
POLY_3: save tcex33 y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Tie-lines not in the plane of calculation

Phase region boundary 1 at: 7.400E-03 8.100E+02

BCC_A2
M23C6
** M7C3
*** Buffer saved on file: tcex33.POLY3
Calculated.. 2 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 7.432E-03 8.000E+02

BCC_A2
M23C6
** M7C3
Calculated. 11 equilibria

Phase region boundary 3 at: 6.072E-03 1.087E+03

BCC_A2
** FCC_A1#1
M23C6
** M7C3

Phase region boundary 4 at: 6.072E-03 1.087E+03

BCC_A2
** FCC_A1#1
M23C6
Calculated. 13 equilibria

:
:
:

Phase region boundary 57 at: 1.317E-02 1.687E+03

LIQUID
** FCC_A1#1
Calculated. 10 equilibria
Terminating at known equilibrium

Phase region boundary 58 at: 1.317E-02 1.687E+03

LIQUID
** FCC_A1#1
Calculated.. 15 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 59 at: 1.950E-02 1.651E+03

LIQUID
** FCC_A1#1
Calculated. 23 equilibria
Terminating at known equilibrium

Phase region boundary 60 at: 1.950E-02 1.651E+03

LIQUID
** FCC_A1#1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
*** BUFFER SAVED ON FILE: tcex33.POLY3
CPU time for maping 17 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST:
POST: set-title example 33a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 19 seconds
THERMO-CALC (2008.05.27:16.53) :example 33a
DATABASE:PTERN
P=1E5, N=1, W(CR)=0.13;
2000

1800

1600

1400

1200

TEMPERATURE_KELVIN
1000

800
0 2 4 6 8 10 12 14 16 18 20
10-3 MASS_FRACTION C
34

Calculation
of the phase diagram and G curves
in the Al-Zn system
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Another example of using the BINARY module
SYS: @@
SYS: go bin
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED

Simple binary phase diagram calculation module

Database: /TCBIN/: PBIN

Current database: TCS Public Binary Alloys TDB v1

VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
First element: al zn
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/: Phase_Diagram
VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
REINITIATING GES5 .....
AL ZN DEFINED
ELEMENTS .....
SPECIES ......
PHASES .......
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE TIAL
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE TI3AL
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

91Din ’A.T. Dinsdale, SGTE Data for Pure Elements, CALPHAD, Vol.15,
No.4, pp.317-425, (1991)’
MAY-ALZN ’S. an Mey, Zeit. fur Metallkde, 84, (7),
451-455 (1993), Al-Zn ’
NIG-ALCU ’Nigel Saunders, COST 507 round 1, (1993); Al-Cu’
DUP-ALNI ’Nathalie Dupin, J Alloy and Compounds, (1997); Al-Ni’
NIG-ALTI ’Nigel Saunders, COST 507 round 1, (1991); Al-Ti’
KOW-CUZN ’M Kowalski and P Spencer, J Phase Equil, p 432-438 (1993); CU-ZN’
-OK-
The condition X(ZN)=.1234 created
The condition T=1319.08 created
Forcing automatic start values
Automatic start values will be set
Start points provided by database
Version S mapping is selected

Organizing start points

Generating start point 1

Generating start point 2

Phase region boundary 1 at: 3.640E-01 5.600E+02

** FCC_A1#1
FCC_A1#2
*** Buffer saved on file: BINARY.POLY3
Calculated. 2 equilibria

Phase region boundary 2 at: 3.658E-01 5.504E+02

** FCC_A1#1
FCC_A1#2
** HCP_A3

Phase region boundary 3 at: 5.626E-01 5.504E+02

FCC_A1#1
** HCP_A3
Calculated.. 13 equilibria
Terminating at axis limit.

Phase region boundary 4 at: 7.872E-01 5.504E+02

FCC_A1#1
** HCP_A3
Calculated. 6 equilibria

:
:
:

Phase region boundary 6 at: 7.783E-01 6.540E+02

** LIQUID
FCC_A1#1
Calculated 73 equilibria

Phase region boundary 7 at: 9.263E-01 6.540E+02

** LIQUID
HCP_A3
Calculated 28 equilibria

Phase region boundary 8 at: 3.658E-01 5.504E+02

FCC_A1#1
** FCC_A1#2
Calculated 27 equilibria

Phase region boundary 9 at: 3.640E-01 5.600E+02

** FCC_A1#1
FCC_A1#2
Calculated 24 equilibria
*** BUFFER SAVED ON FILE: BINARY.POLY3
CPU time for maping 1 seconds

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: set-title example 34a

POST: plot
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Now plot a G curve at 573 K!
POST: back
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
SYS: go bin
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED

Simple binary phase diagram calculation module

Database: /TCBIN/: PBIN

Current database: TCS Public Binary Alloys TDB v1

VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
First element: al zn
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/: G
Temperature (C): /1000/: 300
VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
REINITIATING GES5 .....
AL ZN DEFINED
ELEMENTS .....
SPECIES ......
PHASES .......
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE TIAL
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE TI3AL
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

91Din ’A.T. Dinsdale, SGTE Data for Pure Elements, CALPHAD, Vol.15,
No.4, pp.317-425, (1991)’
MAY-ALZN ’S. an Mey, Zeit. fur Metallkde, 84, (7),
451-455 (1993), Al-Zn ’
NIG-ALCU ’Nigel Saunders, COST 507 round 1, (1993); Al-Cu’
DUP-ALNI ’Nathalie Dupin, J Alloy and Compounds, (1997); Al-Ni’
NIG-ALTI ’Nigel Saunders, COST 507 round 1, (1991); Al-Ti’
KOW-CUZN ’M Kowalski and P Spencer, J Phase Equil, p 432-438 (1993); CU-ZN’
-OK-
The condition X(ZN)=.1234 created
Forcing automatic start values
Automatic start values will be set

Phase Region from 0.502463 for:

LIQUID
BCC_A2
FCC_A1#1
FCC_A1#2
HCP_A3

Phase Region from 0.502463 for:

LIQUID
BCC_A2
FCC_A1#1
FCC_A1#2
HCP_A3

Phase Region from 0.00000 for:

AL3NI2

Phase Region from 0.00000 for:

ALCU_THETA

Phase Region from 1.00000 for:

CUZN_EPS

Phase Region from 0.00000 for:

TI3AL

Phase Region from 0.00000 for:

TIAL
*** Buffer saved on file *** GCURVE.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: s-s y n -500 1500

POST:
POST: set-title example 34b
POST: plot
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Now plot an activity (A) curve at 573 K
POST: back
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
SYS: go bin
Current database: TCS Steels/Fe-Alloys Database v6
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED

Simple binary phase diagram calculation module

Database: /TCBIN/: PBIN

Current database: TCS Public Binary Alloys TDB v1

VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
First element: al zn
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/: A
Temperature (C): /1000/: 300
VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
REINITIATING GES5 .....
AL ZN DEFINED
ELEMENTS .....
SPECIES ......
PHASES .......
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE TIAL
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE TI3AL
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

Forcing automatic start values

Automatic start values will be set
No initial equilibrium, using default
Step will start from axis value 0.123400
Global calculation of initial equilibrium ....OK

Phase Region from 0.123400 for:

FCC_A1#1
Global test at 3.23400E-01 .. Backtracking to find phase change for FCC_A1#2
Global test at 1.48400E-01 .... OK
Global check of adding phase at 1.70853E-01
Calculated 5 equilibria

Phase Region from 0.170853 for:

FCC_A1#1
FCC_A1#2
Global test at 3.48400E-01 .... OK
Global check of removing phase at 5.51861E-01
Calculated 19 equilibria

Phase Region from 0.551861 for:

FCC_A1#2
Global check of adding phase at 6.18456E-01
Calculated 5 equilibria

Phase Region from 0.618456 for:

FCC_A1#2
HCP_A3
Global test at 7.98400E-01 .... OK
Global check of removing phase at 9.81102E-01
Calculated 18 equilibria

Phase Region from 0.981102 for:

HCP_A3
Terminating at 1.000000
Calculated 4 equilibria

Phase Region from 0.123400 for:

FCC_A1#1
Terminating at 0.100000E-11
Calculated 8 equilibria
*** Buffer saved on file: GCURVE.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST:
POST: set-title example 34c
POST: plot
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Now plot a Phase fraction (F) curve for x(zn)=.5.
POST: @@ The miscibility gap can be found now
POST: back
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
SYS: go bin
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED

Simple binary phase diagram calculation module

Database: /TCBIN/: PBIN

Current database: TCS Public Binary Alloys TDB v1

VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
First element: al zn
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/: F
Fraction of: zn /.5/: .5
VA /- DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
BCC_B2 REJECTED
REINITIATING GES5 .....
AL ZN DEFINED
ELEMENTS .....
SPECIES ......
PHASES .......
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE TIAL
WARNING: IN TDBEPH, ILLEGAL TYPE-DEFINITION "F" AT PHASE TI3AL
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

91Din ’A.T. Dinsdale, SGTE Data for Pure Elements, CALPHAD, Vol.15,
No.4, pp.317-425, (1991)’
MAY-ALZN ’S. an Mey, Zeit. fur Metallkde, 84, (7),
451-455 (1993), Al-Zn ’
NIG-ALCU ’Nigel Saunders, COST 507 round 1, (1993); Al-Cu’
DUP-ALNI ’Nathalie Dupin, J Alloy and Compounds, (1997); Al-Ni’
NIG-ALTI ’Nigel Saunders, COST 507 round 1, (1991); Al-Ti’
KOW-CUZN ’M Kowalski and P Spencer, J Phase Equil, p 432-438 (1993); CU-ZN’
-OK-
Forcing automatic start values
Automatic start values will be set
No initial equilibrium, using default
Step will start from axis value 2500.00
Global calculation of initial equilibrium ....OK

Phase Region from 2500.00 for:

LIQUID
Global test at 2.42000E+03 .... OK
Global test at 2.32000E+03 .... OK
Global test at 2.22000E+03 .... OK
Global test at 2.12000E+03 .... OK
Global test at 2.02000E+03 .... OK
Global test at 1.92000E+03 .... OK
Global test at 1.82000E+03 .... OK
Global test at 1.72000E+03 .... OK
Global test at 1.62000E+03 .... OK
Global test at 1.52000E+03 .... OK
Global test at 1.42000E+03 .... OK
Global test at 1.32000E+03 .... OK
Global test at 1.22000E+03 .... OK
Global test at 1.12000E+03 .... OK
Global test at 1.02000E+03 .... OK
Global test at 9.20000E+02 .... OK
Global test at 8.20000E+02 .... OK
Global check of adding phase at 7.88048E+02
Calculated 174 equilibria

Phase Region from 788.048 for:

LIQUID
FCC_A1#2
Global test at 7.26000E+02 .... OK
Global test at 7.06000E+02 .... OK
Global check of removing phase at 7.00299E+02
Calculated 23 equilibria

Phase Region from 700.299 for:

FCC_A1#2
Global test at 6.28000E+02 .... OK
Global test at 5.28000E+02 .. Backtracking to find phase change for FCC_A1#1
Global test at 6.18000E+02 .... OK
Global test at 5.98000E+02 .... OK
Global check of adding phase at 5.96831E+02
Calculated 15 equilibria

Phase Region from 596.831 for:

FCC_A1#1
FCC_A1#2
Global check of adding phase at 5.50386E+02
Calculated 7 equilibria

Phase Region from 550.386 for:

FCC_A1#1
FCC_A1#2
HCP_A3
Calculated 2 equilibria

Phase Region from 550.386 for:

FCC_A1#1
HCP_A3
Global test at 4.78000E+02 .... OK
Global test at 3.78000E+02 .... OK
Terminating at 300.000
Calculated 29 equilibria
*** Buffer saved on file: PFCURVE.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST:
POST: s-s x n 200 700
POST: set-title example 34d
POST: plot
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
POST: Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
SYS: CPU time 13 seconds
THERMO-CALC (2008.05.27:16.53) :example 34a
DATABASE:PBIN
P=1E5, N=1
700 1:FCC_A1#1
2:HCP_A3
3:LIQUID
600 4:FCC_A1#2

1 3
500
2
3
400
14 4 1 2
1
300

200
1
2

TEMPERATURE_CELSIUS
100

0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION ZN
THERMO-CALC (2008.05.27:16.53) :example 34b
DATABASE:PBIN
P=1E5, N=1, T=573.15;
1500 1:X(ZN),GMR(LIQUID)
2:X(ZN),GMR(BCC_A2)
3:X(ZN),GMR(FCC_A1#1)
4:X(ZN),GMR(FCC_A1#2)
5:X(ZN),GMR(HCP_A3)
10:X(ZN),GMR(TIAL)
1000
1

500 5

2
4
3

Gibbs energy J/mol

10
0

43
-500
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION ZN
THERMO-CALC (2008.05.27:16.53) :example 34c
DATABASE:PBIN
P=1E5, N=1, T=573.15;
1.0 2 2
1 2 2 1:X(ZN),ACR(AL)
1 1 2:X(ZN),ACR(ZN)
0.9 2 1 1 1
0.8
0.7
0.6
0.5

Activity
0.4
0.3 2

0.2
0.1
0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION ZN
THERMO-CALC (2008.05.27:16.53) :example 34d
DATABASE:PBIN
N=1, P=1E5, X(ZN)=0.5;
2 1
1.0 1:T-273.15,BPW(LIQUID)
2:T-273.15,BPW(FCC_A1#2)
0.9 3:T-273.15,BPW(FCC_A1#1)
22 4:T-273.15,BPW(HCP_A3)
0.8
0.7
4 2
0.6
0.5
0.4 1
3

0.3

Mass fraction phase

0.2
3
0.1
4 3
0
200 300 400 500 600 700
TEMPERATURE_CELSIUS
35

Calculation
of potential diagram
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Example of use of the POTENTIAL module
SYS: @@
SYS: go pot
Simple potential phase diagram calculation module

Database: /POT/: PSUB

THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Public Pure Substances TDB v1

VA DEFINED
Matrix element: /FE/: FE
First potential species: /S1O2/: S2
Second potential species: /O2/: O2
Temperature: /1000/: 1000
VA DEFINED
REINITIATING GES5 .....
FE S O
DEFINED
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
Reference REF2 missing
FUNCTIONS ....

List of references for assessed data

’TCS public data set for gaseous species, stoichiometric solids and
liquids in the Cu-Fe-H-N-O-S system.’
-OK-
This command is DEPRECATED and to be removed in the future!

Please use ADVANCED_OPTIONS instead of SPECIAL_OPTIONS

The condition LNACR(S2,GAS)=-140.8589 created

The condition LNACR(O2,GAS)=-140.8589 created
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2715 grid points in 0 s
Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Working hard
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4

Phase region boundary 1 at: -2.173E+01 -1.409E+02

FE
** PYRRHOTITE_S2
*** Buffer saved on file: POT.POLY3
Calculated.. 81 equilibria
Terminating at axis limit.

Phase region boundary 2 at: -2.173E+01 -3.000E+02

FE
** PYRRHOTITE_S2
Calculated. 128 equilibria

Phase region boundary 3 at: -2.173E+01 -4.780E+01

FE
** PYRRHOTITE_S2
** WUSTITE

Phase region boundary 4 at: -2.173E+01 -4.780E+01

FE
** WUSTITE
Calculated.. 141 equilibria
Terminating at axis limit.

:
:
:

Phase region boundary 19 at: -1.964E+01 -4.554E+01

** MAGNETITE
WUSTITE
Calculated.. 142 equilibria
Terminating at axis limit.

Phase region boundary 20 at: -2.173E+01 -1.409E+02

FE
** PYRRHOTITE_S2
Calculated. 48 equilibria
Terminating at known equilibrium

Phase region boundary 21 at: -1.409E+02 -4.780E+01

FE
** WUSTITE
Calculated.. 81 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 22 at: -1.409E+02 -4.780E+01

FE
** WUSTITE
Calculated. 61 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: POT.POLY3
CPU time for maping 22 seconds

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-s x n -80 10

POST: s-s x n -60 10
POST: set-title example 35a
POST: pl
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
POST: CPU time 26 seconds
THERMO-CALC (2008.05.27:16.54) :example 35a
DATABASE:PSUB
P=1E5, N=1, T=1000;
0 8
1:*PYRRHOTITE_S2 FE
7 2:*WUSTITE FE
4 6 3:*WUSTITE PYRRHOTITE_S2
2 11 3 4:*MAGNETITE PYRRHOTITE_S2
-50 5:*GAS PYRRHOTITE_S2
6:*GAS MAGNETITE
7:*HEMATITE MAGNETITE
8:*HEMATITE GAS
-100 11:*MAGNETITE WUSTITE

5
-150
1

-200

LNACR(O2,GAS)
-250

-300
-60 -50 -40 -30 -20 -10 0 10
LNACR(S2,GAS)
36

Assessment
The use of the PARROT module
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Setup file
SYS: @@
SYS: set_log tcex36a,,,,
SYS: @@ First the elements and phases must be entered in G-E-S module
SYS: GO G
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM version 5.2
First version released 1-Jan-78, last update 20-Nov-2007

GES: ENTER-ELEMENT A B
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
GES: AMEND-ELEMENT-DATA A BCC 20 0 0 1
GES: AMEND-ELEMENT-DATA B BCC 50 0 0 1
GES: ENTER-PHASE LIQUID L 1 A B; N N
GES: ENTER-PHASE BCC,, 1 A B; N N
GES: ENTER-PHASE FCC,, 1 A B; N N
GES: ENTER-PHASE A2B,, 2 2 1 A; B; N N
CONSTITUENTS IN SUBLATTICE 1
CONSTITUENTS IN SUBLATTICE 2
GES: @@ There is a miscibility gap in the bcc, this must be stated here
GES: AMEND_PHASE BCC COMPOSITION_SETS 2 B
... the command in full is AMEND_PHASE_DESCRIPTION
GES: @@ We can also set the major constituent of the first composition set
GES: AMEND_PHASE BCC MAJOR 1 A
... the command in full is AMEND_PHASE_DESCRIPTION
GES:
GES: @@ The FCC phase is stable only for element B
GES: AMEND_PHASE FCC MAJOR 1 B
... the command in full is AMEND_PHASE_DESCRIPTION
GES: @@ the parameters can be entered in the PARROT module
GES: GO PAR
... the command in full is GOTO_MODULE

PARROT VERSION 5.3

Global minimization used as test only

PARROT: ENTER-PARAMETER G(BCC,A) 500 0; 2000 N
G(BCC,A;0)-G(BCC,A;0)
PARROT: ENTER-PARAMETER G(BCC,B) 500 0; 2000 N
G(BCC,B;0)-G(BCC,B;0)
PARROT: ENTER-PARAMETER G(LIQUID,A) 500 14000-10*T; 2000 N
G(LIQUID,A;0)-G(BCC,A;0)
PARROT: ENTER-PARAMETER G(LIQUID,B) 500 18000-12*T; 2000 N
G(LIQUID,B;0)-G(BCC,B;0)
PARROT: ENTER-PARAMETER G(FCC,B) 500 3300-3*T; 2000 N
G(FCC,B;0)-G(BCC,B;0)
PARROT: ENTER-PARAMETER G(FCC,A) 500 408; 2000 N
G(FCC,A;0)-G(BCC,A;0)
PARROT: ENTER-PARAMETER G(A2B) 500 V1+V2*T+V3*T*LOG(T); 2000 N
G(A2B,A:B;0)- 2 G(BCC,A;0)-G(BCC,B;0)
PARROT: ENTER-PARAMETER G(LIQUID,A,B;0) 500 V11+V12*T; 2000 N
G(LIQUID,A,B;0)
PARROT: ENTER-PARAMETER G(LIQUID,A,B;1) 500 V13+V14*T; 2000 N
G(LIQUID,A,B;1)
PARROT: ENTER-PARAMETER G(BCC,A,B;0) 500 V15+V16*T; 2000 N
G(BCC,A,B;0)
PARROT: ENTER-PARAMETER G(BCC,A,B;1) 500 V17+V18*T; 2000 N
G(BCC,A,B;1)
PARROT: ENTER-PARAMETER G(FCC,A,B;0) 500 V19+V20*T; 2000 N
G(FCC,A,B;0)
PARROT: ENTER-PARAMETER G(FCC,A,B;1) 500 V21+V22*T; 2000 N
G(FCC,A,B;1)
PARROT:
PARROT: @@ everything is saved on an unformatted work file by the create command
PARROT: CREATE tcex36
... the command in full is CREATE_NEW_STORE_FILE
PARROT:
PARROT: @@ the experimental data file is compiled to the work file.
PARROT: COMPILE tcex36,,Y
... the command in full is COMPILE_EXPERIMENTS
A new feature is that POP files may include graphics information using the
GRAPHICS_PLOT command. A file name for generating an ".exp" file must be given.
File for graphics data: /expfil/: tcex36
$
$ POP file for assessment example
$
$ Enter some constants used later.
ENTER_SYMBOL CONSTANT DX=0.02,P0=101325,DH=500,DT=10
$
$ Eutectic point at A rich side from ref #2.
$ T=1193 K, 40.8 w/o B in liquid, 13 w/o B in bcc.
$ In a binary system one must have four conditions if P is not fixed.
$ We obtain this by fixing the pressure and that three phases must be stable.
$ The amount of the fixed phases is irrelevant here
CREATE_NEW_EQUILIBRIUM 1,1
CHANGE_STATUS PHASE LIQUID,BCC,A2B=FIX 1
SET-CONDITION P=P0
EXPERIMENT T=1193:DT,W(LIQ,B)=.408:DX,W(BCC,B)=.13:DX
GRAPHICS 1 .408 1193 MS5
... the command in full is GRAPHICS_PLOT
GRAPHICS 1 .13 1193 DS5
... the command in full is GRAPHICS_PLOT
GRAPHICS 1 .555 1193 DS5
... the command in full is GRAPHICS_PLOT
LABEL AINV
... the command in full is LABEL_DATA
SET-ALT X(A2B,A)=.6666667
... the command in full is SET_ALTERNATE_CONDITION
SET_ALL_START 1193 Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
$
$ Congrent melting temperature for A2B 1341 K.
$ We will include the enthalpy of transformation also and this
$ requires a function.
ENTER_SYMBOL FUNCTION HTR=HM(LIQUID)-HM(A2B);
$
$ Note how one specifies that this is a congruent transformation!
CREATE_NEW_EQUILIBRIUM 2,1
CHANGE_STATUS PHASE LIQ,A2B=FIX 1
SET-CONDITION P=P0,X(LIQ,B)-X(A2B,B)=0
EXPERIMENT T=1341:DT
EXPERIMENT HTR=3727:500
GRAPHICS 1 .555 1341 MS7
... the command in full is GRAPHICS_PLOT
LABEL AINV
... the command in full is LABEL_DATA
SET-ALT X(A)=.6666667
... the command in full is SET_ALTERNATE_CONDITION
SET_ALL_START 1341 Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
$
$ Eutectic point at B rich side.
$ T=1049 K, 27 w/o A in liquid, 9.3 w/o A in bcc.
CREATE_NEW_EQUILIBRIUM 3,1
CHANGE_STATUS PHASE LIQ,BCC,A2B=FIX 1
SET-CONDITION P=P0
EXPERIMENT T=1049:DT,W(LIQ,A)=.27:DX,W(BCC,A)=.093:DX
SET-ALT X(A2B,A)=.66666667
... the command in full is SET_ALTERNATE_CONDITION
GRAPHICS 1 .907 1049 MS5
... the command in full is GRAPHICS_PLOT
GRAPHICS 1 .73 1049 DS5
... the command in full is GRAPHICS_PLOT
GRAPHICS 1 .555 1049 DS5
... the command in full is GRAPHICS_PLOT
LABEL AINV
... the command in full is LABEL_DATA
SET_ALL_START 1049 Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
$
$ Peritectic point. T=1203 K, 19 w/o A in liquid, 6.9 w/o A in bcc,
$ 6.0 w/o A in fcc.
CREATE_NEW_EQUILIBRIUM 4,1
CHANGE_STATUS PHASE LIQ,BCC,FCC=FIX 1
SET-CONDITION P=P0
EXPERIMENT T=1203:DT,W(LIQ,A)=.19:DX,W(BCC,A)=.069:DX,W(FCC,A)=.06:DX
GRAPHICS 1 .81 1203 MS5
... the command in full is GRAPHICS_PLOT
GRAPHICS 1 .931 1203 DS5
... the command in full is GRAPHICS_PLOT
GRAPHICS 1 .94 1203 DS5
... the command in full is GRAPHICS_PLOT
LABEL AINV
... the command in full is LABEL_DATA
SET_ALL_START 1203 Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
$
$ Eutectoid transformation of A2B -> BCC1 + BCC2, from ref #3
$ T=726, 3.7 at/o B in A, 11.4 at/o A in B
$ Note that miscibility gaps are indicated by using # after the phase
$ name and then give an integer.
CREATE_NEW_EQUILIBRIUM 5,1
CHANGE_STATUS PHASE BCC#1,BCC#2,A2B=FIX 1
SET-CONDITION P=P0
EXPERIMENT T=726:DT,X(BCC#1,B)=.037:DX,X(BCC#2,A)=.114:DX
SET-ALT X(A2B,A)=.6666667
... the command in full is SET_ALTERNATE_CONDITION
GRAPHICS 1 0.09 726 MS5
... the command in full is GRAPHICS_PLOT
GRAPHICS 1 0.95 726 DS5
... the command in full is GRAPHICS_PLOT
LABEL AINV
... the command in full is LABEL_DATA
SET_ALL_START 726 Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
$
$ It is sometimes useful to decribe an invariant equilibria as
$ three tie-lines between each pair of phases at the same temperature.
$ In this case it helps to add a tie-line across the miscibility gap
$ at the invariant temperature.
CREATE_NEW_EQUILIBRIUM 6,1
CHANGE_STATUS PHASE BCC#1,BCC#2=FIX 1
SET-CONDITION P=P0 T=726
EXPERIMENT X(BCC#1,B)=.037:DX,X(BCC#2,A)=.114:DX
LABEL AINV
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
$
$ From ref #4 the liquidus at the B rich end:
$ The table values are referenced inside the table_head using @<column>
TABLE_HEAD 10
CREATE_NEW_EQUILIBRIUM 0010,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1594,P=P0
EXPERIMENT W(LIQ,A)=0.02:DX
LABEL ALF
... the command in full is LABEL_DATA
GRAPHICS 1 .98 1594 MS5
... the command in full is GRAPHICS_PLOT
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0011,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1548,P=P0
EXPERIMENT W(LIQ,A)=0.042:DX
LABEL ALF
... the command in full is LABEL_DATA
GRAPHICS 1 .958 1548 MS5
... the command in full is GRAPHICS_PLOT
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0012,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1499,P=P0
EXPERIMENT W(LIQ,A)=0.065:DX
LABEL ALF
... the command in full is LABEL_DATA
GRAPHICS 1 .935 1499 MS5
... the command in full is GRAPHICS_PLOT
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0013,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1438,P=P0
EXPERIMENT W(LIQ,A)=0.093:DX
LABEL ALF
... the command in full is LABEL_DATA
GRAPHICS 1 .907 1438 MS5
... the command in full is GRAPHICS_PLOT
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set

$
$ From ref #5 we have the following tie-lines
TABLE_HEAD 20
CREATE_NEW_EQUILIBRIUM 0020,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1413,P=P0
EXPERIMENT W(LIQ,A)=.104:DX,W(FCC,A)=.038:DX
GRAPHICS 1 .896 1413 MS9
... the command in full is GRAPHICS_PLOT
GRAPHICS 1 .962 1413 DS9
... the command in full is GRAPHICS_PLOT
LABEL ATIE
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
SET_START_VALUE Y(LIQ,A)=.104,Y(FCC,A)=.038
CREATE_NEW_EQUILIBRIUM 0021,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1337,P=P0
EXPERIMENT W(LIQ,A)=.136:DX,W(FCC,A)=.047:DX
GRAPHICS 1 .864 1337 MS9
... the command in full is GRAPHICS_PLOT
GRAPHICS 1 .953 1337 DS9
... the command in full is GRAPHICS_PLOT
LABEL ATIE
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
SET_START_VALUE Y(LIQ,A)=.136,Y(FCC,A)=.047
CREATE_NEW_EQUILIBRIUM 0022,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1213,P=P0
EXPERIMENT W(LIQ,A)=.187:DX,W(FCC,A)=.059:DX
GRAPHICS 1 .813 1213 MS9
... the command in full is GRAPHICS_PLOT
GRAPHICS 1 .941 1213 DS9
... the command in full is GRAPHICS_PLOT
LABEL ATIE
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
SET_START_VALUE Y(LIQ,A)=.187,Y(FCC,A)=.059
CREATE_NEW_EQUILIBRIUM 0023,1
CHANGE_STATUS PHASE LIQ,BCC=FIX 1
SET-CONDITION T=1100,P=P0
EXPERIMENT W(LIQ,A)=.245:DX,W(BCC,A)=.085:DX
GRAPHICS 1 .755 1100 MS9
... the command in full is GRAPHICS_PLOT
GRAPHICS 1 .915 1100 DS9
... the command in full is GRAPHICS_PLOT
LABEL ATIE
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
SET_START_VALUE Y(LIQ,A)=.245,Y(BCC,A)=.085

$
$ Thermochemical data
$ Activities of B in liquid (reference state fcc) at 1573 K.
$ The command SET_REFERENCE_STATE is used for this as the default
$ reference state for B is BCC.
$
$ Note that we have set an uncertainity on the fraction (condition) also.
TABLE_HEAD 100
CREATE_NEW_EQUILIBRIUM 0100,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.90:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.94:DX
GRAPHICS 3 .90 .94 MS1
... the command in full is GRAPHICS_PLOT
LABEL AA
... the command in full is LABEL_DATA
CREATE_NEW_EQUILIBRIUM 0101,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.80:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.84:DX
GRAPHICS 3 .80 .84 MS1
... the command in full is GRAPHICS_PLOT
LABEL AA
... the command in full is LABEL_DATA
CREATE_NEW_EQUILIBRIUM 0102,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.70:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.74:DX
GRAPHICS 3 .70 .74 MS1
... the command in full is GRAPHICS_PLOT
LABEL AA
... the command in full is LABEL_DATA
CREATE_NEW_EQUILIBRIUM 0103,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.60:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.64:DX
GRAPHICS 3 .60 .64 MS1
... the command in full is GRAPHICS_PLOT
LABEL AA
... the command in full is LABEL_DATA
CREATE_NEW_EQUILIBRIUM 0104,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.50:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.54:DX
GRAPHICS 3 .50 .54 MS1
... the command in full is GRAPHICS_PLOT
LABEL AA
... the command in full is LABEL_DATA
CREATE_NEW_EQUILIBRIUM 0105,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.40:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.44:DX
GRAPHICS 3 .40 .44 MS1
... the command in full is GRAPHICS_PLOT
LABEL AA
... the command in full is LABEL_DATA
CREATE_NEW_EQUILIBRIUM 0106,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.30:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.34:DX
GRAPHICS 3 .30 .34 MS1
... the command in full is GRAPHICS_PLOT
LABEL AA
... the command in full is LABEL_DATA
CREATE_NEW_EQUILIBRIUM 0107,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.20:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.23:DX
GRAPHICS 3 .20 .23 MS1
... the command in full is GRAPHICS_PLOT
LABEL AA
... the command in full is LABEL_DATA
CREATE_NEW_EQUILIBRIUM 0108,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.10:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.12:DX
GRAPHICS 3 .10 .12 MS1
... the command in full is GRAPHICS_PLOT
LABEL AA
... the command in full is LABEL_DATA

$
$ Enthalpy of mixing at 1773 K (reference state: liquid)
TABLE_HEAD 110
CREATE_NEW_EQUILIBRIUM 0110,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.9
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-1964:DH
GRAPHICS 2 .9 -1964 MS2
... the command in full is GRAPHICS_PLOT
LABEL AH
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0111,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.8
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-3500:DH
GRAPHICS 2 .8 -3500 MS2
... the command in full is GRAPHICS_PLOT
LABEL AH
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0112,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.7
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-4588:DH
GRAPHICS 2 .7 -4588 MS2
... the command in full is GRAPHICS_PLOT
LABEL AH
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0113,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.6
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-5239:DH
GRAPHICS 2 .6 -5239 MS2
... the command in full is GRAPHICS_PLOT
LABEL AH
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0114,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.5
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-5454:DH
GRAPHICS 2 .5 -5454 MS2
... the command in full is GRAPHICS_PLOT
LABEL AH
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0115,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.4
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-5233:DH
GRAPHICS 2 .4 -5233 MS2
... the command in full is GRAPHICS_PLOT
LABEL AH
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0116,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.3
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-4575:DH
GRAPHICS 2 .3 -4575 MS2
... the command in full is GRAPHICS_PLOT
LABEL AH
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0117,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.2
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-3481:DH
GRAPHICS 2 .2 -3481 MS2
... the command in full is GRAPHICS_PLOT
LABEL AH
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0118,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.1
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-1950:DH
GRAPHICS 2 .1 -1950 MS2
... the command in full is GRAPHICS_PLOT
LABEL AH
... the command in full is LABEL_DATA
SET_ALL_START Y
... the command in full is SET_ALL_START_VALUES
Automatic start values will be set

$
$ Heat of melting for the compound. T=1341. H(liq)-H(A2B)=3727 J/mol.
$ This datum has already been used.
$
$ Do not forget the following line!
SAVE_WORKSPACES
PARROT:
PARROT: @@
PARROT: @@ Next file shows how to guess rough start guess of the coefficients
PARROT: @@ and run the actual assessment. The values below are the final result.
PARROT: @@ S-O-V 1 20450,,,,,,
PARROT: @@ S-O-V 2 -30.386,,,,,,,
PARROT: @@ S-O-V 3 0.131,,,,,,
PARROT: @@ S-O-V 11 -21817,,,,,
PARROT: @@ S-O-V 12 15.34,,,,,,,,
PARROT: @@ S-O-V 15 24212,,,,,,
PARROT: @@ S-O-V 16 -8.328,,,,,,,,
PARROT: @@ S-O-V 17 3105,,,,,,
PARROT: @@ S-O-V 19 22030,,,,,,
PARROT: @@ S-O-V 20 -6.981,,,,,,,,
PARROT: @@ save the start guess on the work file
PARROT: s-o-v 1 0
... the command in full is SET_OPTIMIZING_VARIABLE
PARROT: s-o-v 2 0
... the command in full is SET_OPTIMIZING_VARIABLE
PARROT: s-o-v 11 0
... the command in full is SET_OPTIMIZING_VARIABLE
PARROT: s-o-v 12 0
... the command in full is SET_OPTIMIZING_VARIABLE
PARROT: s-o-v 15 0
... the command in full is SET_OPTIMIZING_VARIABLE
PARROT: s-o-v 16 0
... the command in full is SET_OPTIMIZING_VARIABLE
PARROT: s-o-v 17 0
... the command in full is SET_OPTIMIZING_VARIABLE
PARROT: s-o-v 19 0
... the command in full is SET_OPTIMIZING_VARIABLE
PARROT: s-o-v 20 0
... the command in full is SET_OPTIMIZING_VARIABLE
PARROT: save
... the command in full is SAVE_PARROT_WORKSPACES
PARROT: EXIT yes
CPU time 0 seconds
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Assessment example 36. Version P or later of Thermo-Calc needed
SYS: @@ The macro file tcex36a.TCM must first be used to create the store
SYS: @@ file tcex36.PAR and compile the experiments from tcex36.POP
SYS: @@
SYS: @@ Note that the users may not need to strictly follow the optimization
SYS: @@ processes in this example. But the final results should be
SYS: @@ the same.
SYS: @@
SYS: set-log tcex36b,,,
SYS: go par
... the command in full is GOTO_MODULE

PARROT VERSION 5.3

Global minimization used as test only

PARROT: s-s-f tcex36
... the command in full is SET_STORE_FILE
PARROT: @@ List parameters to be optimized, all zero initially
PARROT: l-a-v
... the command in full is LIST_ALL_VARIABLES
FILE NAME: /SCREEN/:

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

V1 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V2 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V11 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V12 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V15 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V16 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V17 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V19 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V20 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00

NUMBER OF OPTIMIZING VARIABLES : 9

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
PARROT: @@ Set alt mode (new in version M) to start
PARROT: s-alt
... the command in full is SET_ALTERNATE_MODE
On? /Y/: Y
PARROT: @@ Check if all equilibria can be calculated
PARROT: ed
... the command in full is EDIT_EXPERIMENTS
ED_EXP: read
... the command in full is READ_WORKSPACES
Block number /1/: 1
ED_EXP: c-a
... the command in full is COMPUTE_ALL_EQUILIBRIA
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV *alt* 1.00 1193.0 LIQUID A2B BCC
2 AINV *alt* 1.00 1341.0 LIQUID A2B
3 AINV *alt* 1.00 1049.0 LIQUID A2B BCC
4 AINV *alt* 1.00 1203.0 LIQUID BCC FCC
5 AINV *alt* 1.00 726.0 A2B BCC BCC#2
6 AINV *alt* 1.00 726.0 BCC BCC#2
Failed using alternate for FCC#1 setting weight to zero
10 ALF *alt* 1.00 1594.0 LIQUID FCC
Failed using alternate for FCC#1 setting weight to zero
11 ALF *alt* 1.00 1548.0 LIQUID FCC
Failed using alternate for FCC#1 setting weight to zero
12 ALF *alt* 1.00 1499.0 LIQUID FCC
Failed using alternate for FCC#1 setting weight to zero
13 ALF *alt* 1.00 1438.0 LIQUID FCC
20 ATIE *alt* 1.00 1413.0 LIQUID FCC
21 ATIE *alt* 1.00 1337.0 LIQUID FCC
22 ATIE *alt* 1.00 1213.0 LIQUID FCC
23 ATIE *alt* 1.00 1100.0 LIQUID BCC
100 AA 5 1. 1573.0 LIQUID
101 AA 4 1. 1573.0 LIQUID
102 AA 2 1. 1573.0 LIQUID
103 AA 3 1. 1573.0 LIQUID
104 AA 4 1. 1573.0 LIQUID
105 AA 6 1. 1573.0 LIQUID
106 AA 8 1. 1573.0 LIQUID
107 AA 9 1. 1573.0 LIQUID
108 AA 11 1. 1573.0 LIQUID
110 AH 8 1. 1773.0 LIQUID
111 AH 6 1. 1773.0 LIQUID
112 AH 5 1. 1773.0 LIQUID
113 AH 3 1. 1773.0 LIQUID
114 AH 2 1. 1773.0 LIQUID
115 AH 3 1. 1773.0 LIQUID
116 AH 5 1. 1773.0 LIQUID
117 AH 7 1. 1773.0 LIQUID
118 AH 8 1. 1773.0 LIQUID
Number of alternate equilibria 14
ED_EXP: @@ Equilibra with label ALF cannot use alt mode
ED_EXP: s-we 0 alf
... the command in full is SET_WEIGHT
Changed weight on 4 equilibria.
ED_EXP: c-a
... the command in full is COMPUTE_ALL_EQUILIBRIA
Eq Lab Iter Weight Temp Exp Fix phases or comments
118 AH 2 1. 1773.0 LIQUID
ED_EXP: save
... the command in full is SAVE_WORKSPACES
ED_EXP: @@ Save changes of weights before leaving editor
ED_EXP: ba
... the command in full is BACK
PARROT: @@ Optimize zero times as a check
PARROT: opt
... the command in full is OPTIMIZE_VARIABLES
Number of iterations /100/: 0
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
PARROT: l-r
... the command in full is LIST_RESULT
FULL, CONDENSED OR GRAPHICAL FORMAT: /C/: C
FILE NAME: /SCREEN/:

===================================================
OUTPUT FROM P A R R O T. DATE 2008. 5.27 16:54:37

* OPTIMIZATION ERROR. SUM OF SQUARES FAILS TO DECREASE *

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==

RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N

MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 0 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

NUMBER OF OPTIMIZING VARIABLES : 9

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 0.00000000E+00 TO 1.22023362E+03
DEGREES OF FREEDOM 38. REDUCED SUM OF SQUARES 3.21114110E+01

Number of alternate equilibria 10

SYMBOL STATUS VALUE/FUNCTION

1 R 80000000 8.3145100E+00
2 RTLNP 20000000 +R*T*LN(1E-05*P)

LIQUID
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
CONSTITUENTS: A,B

G(LIQUID,A;0)-G(BCC,A;0) = 500.00<T< 2000.00: +14000-10*T

G(LIQUID,B;0)-G(BCC,B;0) = 500.00<T< 2000.00: +18000-12*T
L(LIQUID,A,B;0) = 500.00<T< 2000.00: +V11+V12*T
L(LIQUID,A,B;1) = 500.00<T< 2000.00: +V13+V14*T

A2B
2 SUBLATTICES, SITES 2: 1
CONSTITUENTS: A : B

G(A2B,A:B;0)- 2 G(BCC,A;0)-G(BCC,B;0) =
500.00<T< 2000.00: +V1+V2*T+V3*T*LN(T)

BCC
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
CONSTITUENTS: A,B

G(BCC,A;0)-G(BCC,A;0) = 500.00<T< 2000.00: 0.0

G(BCC,B;0)-G(BCC,B;0) = 500.00<T< 2000.00: 0.0
L(BCC,A,B;0) = 500.00<T< 2000.00: +V15+V16*T
L(BCC,A,B;1) = 500.00<T< 2000.00: +V17+V18*T

FCC
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
CONSTITUENTS: A,B

G(FCC,A;0)-G(BCC,A;0) = 500.00<T< 2000.00: 408

G(FCC,B;0)-G(BCC,B;0) = 500.00<T< 2000.00: +3300-3*T
L(FCC,A,B;0) = 500.00<T< 2000.00: +V19+V20*T
L(FCC,A,B;1) = 500.00<T< 2000.00: +V21+V22*T

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 Alternate equilibrium calc 1.81
2 Alternate equilibrium calc 0.39
2 HTR=3727 1.5333E+04 5.00E+02 1.1606E+04 23.21 *
3 Alternate equilibrium calc 1.32
4 Alternate equilibrium calc 1.56
5 Alternate equilibrium calc 4.14
6 Alternate equilibrium calc 3.83
20 Alternate equilibrium calc 0.87
21 Alternate equilibrium calc 0.97
22 Alternate equilibrium calc 1.14
23 Alternate equilibrium calc 1.20
100 ACR(B)=0.94 0.9382 2.89E-02 -1.8474E-03 -6.3948E-02
101 ACR(B)=0.84 0.8339 2.89E-02 -6.0866E-03 -0.2107
102 ACR(B)=0.74 0.7297 2.89E-02 -1.0326E-02 -0.3574
103 ACR(B)=0.64 0.6254 2.89E-02 -1.4565E-02 -0.5042
104 ACR(B)=0.54 0.5212 2.89E-02 -1.8804E-02 -0.6509
105 ACR(B)=0.44 0.4170 2.89E-02 -2.3043E-02 -0.7976
106 ACR(B)=0.34 0.3127 2.89E-02 -2.7282E-02 -0.9444
107 ACR(B)=0.23 0.2085 2.89E-02 -2.1522E-02 -0.7450
108 ACR(B)=0.12 0.1042 2.89E-02 -1.5761E-02 -0.5455
110 HMR(LIQUID)=-1964 0.000 5.00E+02 1964. 3.928
111 HMR(LIQUID)=-3500 3.6380E-12 5.00E+02 3500. 7.000 *
112 HMR(LIQUID)=-4588 7.2760E-12 5.00E+02 4588. 9.176 *
113 HMR(LIQUID)=-5239 -3.6380E-12 5.00E+02 5239. 10.48 *
114 HMR(LIQUID)=-5454 1.8190E-12 5.00E+02 5454. 10.91 *
115 HMR(LIQUID)=-5233 -1.8190E-12 5.00E+02 5233. 10.47 *
116 HMR(LIQUID)=-4575 -1.8190E-12 5.00E+02 4575. 9.150 *
117 HMR(LIQUID)=-3481 0.000 5.00E+02 3481. 6.962 *
118 HMR(LIQUID)=-1950 0.000 5.00E+02 1950. 3.900

PARROT: @?<Hit_return_to_continue>
PARROT: @@ Note only one error from alternate calculations. This error represents
PARROT: @@ the difference in chemical potentials of the phases.
PARROT: @@ Experiments with just one phase is calculated as normal.
PARROT: @@ Next command supresses listing of parameters.
PARROT: s-o-l
... the command in full is SET_OUTPUT_LEVELS
LIST INCREMENT: /1/: 1
LIST SUM OF SQUARES? /Y/: Y
LIST SCALED VARIABLES? /Y/: Y
LIST WEIGHTED RESIDUALS? /N/: N
LIST ALL PARAMETERS? /Y/: n
LIST CORRELATION MATRIX? /N/: N
PARROT: l-r
... the command in full is LIST_RESULT
FULL, CONDENSED OR GRAPHICAL FORMAT: /C/: C
FILE NAME: /SCREEN/:

===================================================
OUTPUT FROM P A R R O T. DATE 2008. 5.27 16:54:37

* OPTIMIZATION ERROR. SUM OF SQUARES FAILS TO DECREASE *

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==

RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

NUMBER OF OPTIMIZING VARIABLES : 9

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 0.00000000E+00 TO 1.22023362E+03
DEGREES OF FREEDOM 38. REDUCED SUM OF SQUARES 3.21114110E+01

Number of alternate equilibria 10

$ ====== BLOCK NUMBER 1

PARROT: @@ Now optimize

PARROT: opt
... the command in full is OPTIMIZE_VARIABLES
Number of iterations /0/: 30
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 1.22023362E+03

1 0.0000E+00 2 0.0000E+00 3 0.0000E+00 4 0.0000E+00 5 0.0000E+00
6 0.0000E+00 7 0.0000E+00 8 0.0000E+00 9 0.0000E+00

AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 1.22023056E+03

1 1.0000E-04 2 0.0000E+00 3 0.0000E+00 4 0.0000E+00 5 0.0000E+00
6 0.0000E+00 7 0.0000E+00 8 0.0000E+00 9 0.0000E+00

:
:
:

AT THE 29 TH ITERATION WE HAVE THE SUM OF SQUARES 9.32175017E+02

1 2.2754E+00 2 -4.5239E-03 3 -2.4557E+00 4 3.0908E-03 5 2.5156E+00
6 1.1674E-02 7 3.4709E-01 8 -7.3322E+00 9 1.0740E-02

AT THE 30 TH ITERATION WE HAVE THE SUM OF SQUARES 9.32265958E+02

1 2.2754E+00 2 -4.5260E-03 3 -2.4557E+00 4 3.1696E-03 5 2.5156E+00
6 1.1696E-02 7 3.4708E-01 8 -7.3322E+00 9 1.0745E-02

*** ERROR RETURN FROM VA05A BECAUSE THERE HAVE BEEN 30 CALLS OF CALFUN

THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 30 iterations

1 2.2754E+00 2 -4.5239E-03 3 -2.4557E+00 4 3.0908E-03 5 2.5156E+00
6 1.1674E-02 7 3.4709E-01 8 -7.3322E+00 9 1.0740E-02

1 2.7586E-01 2 2.7586E-01 3 -2.3479E-02 4 -2.9092E-01 5 -1.4825E-01

6 -2.4894E-01 7 2.0604E+01 8 1.1427E-01 9 1.1427E-01 10 -2.1551E-01
11 -1.4793E-01 12 6.1401E-02 13 -4.3625E-02 14 -7.7890E-01 15 -8.0449E-02
16 4.8856E-01 17 4.8856E-01 18 -7.3181E-01 19 1.4636E+00 20 -7.3181E-01
21 1.4636E+00 22 -4.1620E-01 23 -1.1022E-02 24 -5.4162E-01 25 -2.8760E-02
26 -7.6572E-01 27 -7.3156E-02 28 -1.2544E-01 29 -1.0373E-01 30 -4.2178E-03
31 2.5901E-03 32 6.6371E-02 33 1.4719E-01 34 2.0341E-01 35 1.9322E-01
36 7.6392E-02 37 1.5206E-01 38 3.2167E-02 39 3.4860E+00 40 6.2142E+00
41 8.1446E+00 42 9.2993E+00 43 9.6801E+00 44 9.2873E+00 45 8.1186E+00
46 6.1762E+00 47 3.4580E+00

THE SUM OF SQUARES IS 9.32175017E+02

PARROT: cont
... the command in full is CONTINUE_OPTIMIZATION
Number of iterations /30/: 30
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
The following output is provided by subroutine VA05A
Optimization continuing with same Jacobian

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 6.42381223E+02

1 5.3285E+00 2 -8.7737E-03 3 -5.7408E+00 4 4.7675E-03 5 5.1386E+00
6 9.8927E-03 7 8.7845E-01 8 -1.4032E+01 9 1.6957E-02

AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 3.93292117E+02

1 8.5797E+00 2 -1.3317E-02 3 -9.2390E+00 4 7.4936E-03 5 8.0040E+00
6 7.9956E-03 7 1.4404E+00 8 -2.1386E+01 9 2.3783E-02

AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 2.09586613E+02

1 1.1738E+01 2 -1.7635E-02 3 -1.2637E+01 4 9.3817E-03 5 1.0889E+01
6 5.4398E-03 7 1.9808E+00 8 -2.8820E+01 9 3.0390E-02

AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 1.80942247E+01

1 1.7814E+01 2 -2.5899E-02 3 -1.9174E+01 4 1.3734E-02 5 1.6703E+01
6 -6.1006E-06 7 3.0058E+00 8 -4.3892E+01 9 4.3587E-02

AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 9.80051406E-01

1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5556E-02 5 1.9856E+01
6 -3.2630E-03 7 3.3757E+00 8 -5.2039E+01 9 5.0440E-02

THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 4 iterations

1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5556E-02 5 1.9856E+01
6 -3.2630E-03 7 3.3757E+00 8 -5.2039E+01 9 5.0440E-02

1 -1.6296E-03 2 -1.6296E-03 3 1.8276E-04 4 1.5453E-01 5 1.3483E-01

6 -1.3372E-01 7 5.3421E-03 8 -1.9204E-03 9 -1.9204E-03 10 5.9901E-02
11 -5.3042E-03 12 1.0919E-01 13 -3.1490E-03 14 -3.7871E-01 15 -1.5089E-02
16 2.6187E-02 17 2.6187E-02 18 -1.0465E-01 19 6.6480E-02 20 -1.0465E-01
21 6.6480E-02 22 4.7595E-01 23 4.3175E-03 24 1.7990E-01 25 -3.8159E-04
26 -3.4080E-01 27 -1.0881E-02 28 7.4579E-02 29 -2.7851E-03 30 2.1225E-03
31 2.5569E-02 32 1.1253E-01 33 2.1861E-01 34 2.9732E-01 35 3.0190E-01
36 1.8750E-01 37 2.4842E-01 38 9.3001E-02 39 1.7059E-03 40 1.9922E-02
41 1.4647E-02 42 7.8823E-03 43 1.6274E-03 44 -4.1177E-03 45 -1.1353E-02
46 -1.8078E-02 47 -2.6294E-02

THE SUM OF SQUARES IS 9.80051406E-01

PARROT: l-r
... the command in full is LIST_RESULT
FULL, CONDENSED OR GRAPHICAL FORMAT: /C/: C
FILE NAME: /SCREEN/:

===================================================
OUTPUT FROM P A R R O T. DATE 2008. 5.27 16:54:38

* OPTIMIZATION ERROR. TOO MANY ITERATIONS *

NUMBER OF ITERATIONS: 5

== OPTIMIZING CONDITIONS ==

RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N

MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 30 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.02691570E+04 0.00000000E+00 1.00000000E+03 1.60588757E+00
V2 -2.91902472E+01 0.00000000E+00 1.00000000E+03 1.00991501E-02
V11 -2.18127453E+04 0.00000000E+00 1.00000000E+03 8.65821609E-01
V12 1.55559513E+01 0.00000000E+00 1.00000000E+03 2.63408286E-03
V15 1.98563900E+04 0.00000000E+00 1.00000000E+03 1.43532644E+01
V16 -3.26295067E+00 0.00000000E+00 1.00000000E+03 1.71199062E-02
V17 3.37569080E+03 0.00000000E+00 1.00000000E+03 4.53503105E+00
V19 -5.20385788E+04 0.00000000E+00 1.00000000E+03 3.15134671E+01
V20 5.04397298E+01 0.00000000E+00 1.00000000E+03 2.47929819E-02

NUMBER OF OPTIMIZING VARIABLES : 9

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 1.22023362E+03 TO 9.80051406E-01
DEGREES OF FREEDOM 38. REDUCED SUM OF SQUARES 2.57908265E-02

Number of alternate equilibria 10

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 Alternate equilibrium calc 0.15
2 Alternate equilibrium calc 0.19
2 HTR=3727 3730. 5.00E+02 2.671 5.3421E-03
3 Alternate equilibrium calc 0.06
4 Alternate equilibrium calc 0.39
5 Alternate equilibrium calc 0.13
6 Alternate equilibrium calc 0.12
20 Alternate equilibrium calc 0.48
21 Alternate equilibrium calc 0.18
22 Alternate equilibrium calc 0.34
23 Alternate equilibrium calc 0.07
100 ACR(B)=0.94 0.9401 2.84E-02 6.0222E-05 2.1225E-03
101 ACR(B)=0.84 0.8407 2.80E-02 7.1692E-04 2.5569E-02
102 ACR(B)=0.74 0.7431 2.79E-02 3.1370E-03 0.1125
103 ACR(B)=0.64 0.6461 2.79E-02 6.0968E-03 0.2186
104 ACR(B)=0.54 0.5483 2.81E-02 8.3480E-03 0.2973
105 ACR(B)=0.44 0.4486 2.85E-02 8.5910E-03 0.3019
106 ACR(B)=0.34 0.3454 2.90E-02 5.4463E-03 0.1875
107 ACR(B)=0.23 0.2374 2.99E-02 7.4228E-03 0.2484
108 ACR(B)=0.12 0.1229 3.10E-02 2.8825E-03 9.3001E-02
110 HMR(LIQUID)=-1964 -1963. 5.00E+02 0.8529 1.7059E-03
111 HMR(LIQUID)=-3500 -3490. 5.00E+02 9.961 1.9922E-02
112 HMR(LIQUID)=-4588 -4581. 5.00E+02 7.323 1.4647E-02
113 HMR(LIQUID)=-5239 -5235. 5.00E+02 3.941 7.8823E-03
114 HMR(LIQUID)=-5454 -5453. 5.00E+02 0.8137 1.6274E-03
115 HMR(LIQUID)=-5233 -5235. 5.00E+02 -2.059 -4.1177E-03
116 HMR(LIQUID)=-4575 -4581. 5.00E+02 -5.677 -1.1353E-02
117 HMR(LIQUID)=-3481 -3490. 5.00E+02 -9.039 -1.8078E-02
118 HMR(LIQUID)=-1950 -1963. 5.00E+02 -13.15 -2.6294E-02

PARROT:
PARROT:
PARROT: @?<Hit_return_to_continue>
PARROT: @@ The liquid data fitted reasonable, fix its parameters to simplify
PARROT: l-p-d liq
... the command in full is LIST_PHASE_DATA

LIQUID
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
CONSTITUENTS: A,B

G(LIQUID,A;0)-G(BCC,A;0) = 500.00<T< 2000.00: +14000-10*T

G(LIQUID,B;0)-G(BCC,B;0) = 500.00<T< 2000.00: +18000-12*T
L(LIQUID,A,B;0) = 500.00<T< 2000.00: +V11+V12*T
L(LIQUID,A,B;1) = 500.00<T< 2000.00: +V13+V14*T
PARROT: s-f-v 11-14
... the command in full is SET_FIX_VARIABLE
PARROT: @@ Rescale the start values of the parameters to current values
PARROT: resc
... the command in full is RESCALE_VARIABLES
PARROT: l-a-v
... the command in full is LIST_ALL_VARIABLES
FILE NAME: /SCREEN/:

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

V1 2.02691570E+04 2.02691570E+04 2.02691570E+04 0.00000000E+00
V2 -2.91902472E+01 -2.91902472E+01 -2.91902472E+01 0.00000000E+00
V11 -2.18127453E+04
V12 1.55559513E+01
V15 1.98563900E+04 1.98563900E+04 1.98563900E+04 0.00000000E+00
V16 -3.26295067E+00 -3.26295067E+00 -3.26295067E+00 0.00000000E+00
V17 3.37569080E+03 3.37569080E+03 3.37569080E+03 0.00000000E+00
V19 -5.20385788E+04 -5.20385788E+04 -5.20385788E+04 0.00000000E+00
V20 5.04397298E+01 5.04397298E+01 5.04397298E+01 0.00000000E+00

NUMBER OF OPTIMIZING VARIABLES : 7

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
PARROT: @?<Hit_return_to_continue>
PARROT: @@ mac tcex36cpd
PARROT: @@ The following commands are in the file tcex36cpd.TCM
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be runned in PARROT
PARROT: @@
PARROT: @@ In PARROT, the global minimization is turned off automatically.
PARROT: @@ Back in POLY-3, one needs to turn it on manually, but a warning
PARROT: @@ will be given.
PARROT: go p-3
... the command in full is GOTO_MODULE
POLY_3: def-com,,,,
... the command in full is DEFINE_COMPONENTS
POLY_3: s-a-v 1 w(b) 0 1,,,,
... the command in full is SET_AXIS_VARIABLE
The condition W(B)=.1234 created
POLY_3: s-a-v 2 t 300 1700,,,,
... the command in full is SET_AXIS_VARIABLE
The condition T=942.2 created
POLY_3: s-c t=500
... the command in full is SET_CONDITION
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: global
Settings for global minimization:
Use global minimization as much as possible /N/: y,,
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY_3: l-c
... the command in full is LIST_CONDITIONS
W(B)=0.1234, P=1E5, N=1, T=500
DEGREES OF FREEDOM 0
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 412 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: save tcex36 y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 8.907E-02 3.100E+02

BCC#1
** FCC
*** Buffer saved on file: tcex36.POLY3
Calculated.. 2 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 8.956E-02 3.000E+02

BCC#1
** FCC
Calculated. 29 equilibria

Phase region boundary 3 at: 1.213E-01 1.253E+03

** LIQUID
BCC#1
** FCC

Phase region boundary 4 at: 2.038E-01 1.253E+03

** LIQUID
BCC#1
Calculated 35 equilibria

:
:
:

Phase region boundary 35 at: 6.122E-01 1.246E+03

LIQUID
** A2B
Calculated. 13 equilibria
Terminating at known equilibrium

Phase region boundary 36 at: 6.122E-01 1.246E+03

LIQUID
** A2B
Calculated. 4 equilibria
Terminating at known equilibrium

Phase region boundary 37 at: 9.944E-01 1.601E+03

LIQUID
** FCC
Calculated. 33 equilibria
Terminating at known equilibrium

Phase region boundary 38 at: 9.944E-01 1.601E+03

LIQUID
** FCC
Calculated 18 equilibria
*** BUFFER SAVED ON FILE: tcex36.POLY3
CPU time for maping 5 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-l d
... the command in full is SET_LABEL_CURVE_OPTION
POST: plot p1.ps
PLOTFILE : /SCREEN/:
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @@ End of commands from tcex36cpd.TCM and back in tcex36b.TCM now
POST:
POST: @?<Hit_return_to_continue>
POST: ba
... the command in full is BACK
POLY_3: ba
... the command in full is BACK

PARROT VERSION 5.3

Global minimization used as test only

PARROT: @@ Maybe not good, optimize more ...
PARROT: opt
... the command in full is OPTIMIZE_VARIABLES
Number of iterations /30/: 30
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 824 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 9.80051406E-01

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00

AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 9.80044037E-01

1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00

:
:
:

AT THE 17 TH ITERATION WE HAVE THE SUM OF SQUARES 4.93880690E-01

1 9.9983E-01 2 9.9618E-01 3 1.1210E+00 4 1.8221E+00 5 9.5929E-01
6 1.9649E-01 7 3.5984E-01

AT THE 18 TH ITERATION WE HAVE THE SUM OF SQUARES 3.83958877E-01

1 1.0003E+00 2 9.9394E-01 3 1.2080E+00 4 2.4584E+00 5 9.2882E-01
6 -4.0863E-01 7 -1.2364E-01

THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 18 iterations

1 1.0003E+00 2 9.9394E-01 3 1.2080E+00 4 2.4584E+00 5 9.2882E-01
6 -4.0863E-01 7 -1.2364E-01

1 5.6827E-03 2 5.6827E-03 3 -5.2702E-04 4 -1.0121E-03 5 1.2997E-01

6 -1.3615E-01 7 9.2250E-04 8 5.4224E-03 9 5.4224E-03 10 5.3336E-04
11 -6.9114E-03 12 2.1376E-03 13 -5.6500E-03 14 2.0876E-03 15 -5.3920E-03
16 9.5280E-03 17 9.5280E-03 18 2.1204E-04 19 -3.0972E-03 20 2.1204E-04
21 -3.0972E-03 22 -2.1113E-03 23 -3.4454E-04 24 3.5839E-03 25 -3.0618E-03
26 -3.2846E-03 27 -2.5883E-03 28 -6.7139E-04 29 -4.9773E-03 30 2.1225E-03
31 2.5569E-02 32 1.1253E-01 33 2.1861E-01 34 2.9732E-01 35 3.0190E-01
36 1.8750E-01 37 2.4842E-01 38 9.3001E-02 39 1.7059E-03 40 1.9922E-02
41 1.4647E-02 42 7.8823E-03 43 1.6274E-03 44 -4.1177E-03 45 -1.1353E-02
46 -1.8078E-02 47 -2.6294E-02

THE SUM OF SQUARES IS 3.83958877E-01

PARROT: resc
... the command in full is RESCALE_VARIABLES
PARROT: opt
... the command in full is OPTIMIZE_VARIABLES
Number of iterations /30/: 30
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 824 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 3.83958877E-01

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00

AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 3.83960753E-01

1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00

AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 3.83958966E-01

1 1.0000E+00 2 1.0001E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00

AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 3.83959501E-01

1 1.0000E+00 2 1.0000E+00 3 1.0001E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00

AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 3.83958926E-01

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00

AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 3.83958883E-01

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0001E+00
6 1.0000E+00 7 1.0000E+00

AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 3.83958972E-01

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0001E+00 7 1.0000E+00

AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 3.83958891E-01

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0001E+00

THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 7 iterations

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00

1 5.6827E-03 2 5.6827E-03 3 -5.2702E-04 4 -1.0121E-03 5 1.2997E-01

THE SUM OF SQUARES IS 3.83958877E-01

PARROT: @@ No change in the parameters, check the diagram again
PARROT: @@ mac tcex36cpd
PARROT: @@ The following commands are in the file tcex36cpd.TCM
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be runned in PARROT
PARROT: go p-3
... the command in full is GOTO_MODULE
POLY_3: def-com,,,,
... the command in full is DEFINE_COMPONENTS
POLY_3: s-a-v 1 w(b) 0 1,,,,
... the command in full is SET_AXIS_VARIABLE
The condition W(B)=.1234 created
POLY_3: s-a-v 2 t 300 1700,,,,
... the command in full is SET_AXIS_VARIABLE
The condition T=942.2 created
POLY_3: s-c t=500
... the command in full is SET_CONDITION
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: global
Settings for global minimization:
Use global minimization as much as possible /N/: y,,
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY_3: l-c
... the command in full is LIST_CONDITIONS
W(B)=0.1234, P=1E5, N=1, T=500
DEGREES OF FREEDOM 0
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 412 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: save tcex36 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 7.140E-01 3.100E+02

BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 7.141E-01 3.000E+02

BCC#1
** BCC#2
Calculated. 14 equilibria

Phase region boundary 3 at: 6.802E-01 7.347E+02

** A2B
BCC#1
** BCC#2

Phase region boundary 4 at: 3.640E-01 7.347E+02

** A2B
BCC#1
Calculated. 14 equilibria

:
:
:

Phase region boundary 39 at: 6.122E-01 1.219E+03

LIQUID
** A2B
Calculated. 12 equilibria
Terminating at known equilibrium

Phase region boundary 40 at: 6.122E-01 1.219E+03

LIQUID
** A2B
Calculated. 7 equilibria
Terminating at known equilibrium

Phase region boundary 41 at: 9.927E-01 1.613E+03

LIQUID
** FCC
Calculated. 20 equilibria
Terminating at known equilibrium

Phase region boundary 42 at: 9.927E-01 1.613E+03

LIQUID
** FCC
Calculated 13 equilibria
*** BUFFER SAVED ON FILE: tcex36.POLY3
CPU time for maping 5 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-l d
... the command in full is SET_LABEL_CURVE_OPTION
POST: plot p2.ps
PLOTFILE : /SCREEN/:
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @@ End of commands from tcex36cpd.TCM and back in tcex36b.TCM now
POST:
POST: @?<Hit_return_to_continue>
POST: ba
... the command in full is BACK
POLY_3: ba
... the command in full is BACK

PARROT VERSION 5.3

Global minimization used as test only

PARROT: @@ Turn off alternate mode and try to calculate all equilibria
PARROT: s-alt
... the command in full is SET_ALTERNATE_MODE
Alternate calculation is on
Off? /Y/: Y
PARROT: ed
... the command in full is EDIT_EXPERIMENTS
ED_EXP: read
... the command in full is READ_WORKSPACES
Block number /1/: 1
ED_EXP: c-a
... the command in full is COMPUTE_ALL_EQUILIBRIA
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV 3 1. 1187.5 LIQUID A2B BCC
2 AINV 2 1. 1316.7 LIQUID A2B
3 AINV 3 1. 1047.0 LIQUID A2B BCC
4 AINV 3 1. 1204.7 LIQUID BCC FCC
5 AINV 4 1. 734.7 A2B BCC BCC#2
6 AINV 3 1. 726.0 BCC BCC#2
10 ALF < unused > 1594.0 LIQUID FCC
11 ALF < unused > 1548.0 LIQUID FCC
12 ALF < unused > 1499.0 LIQUID FCC
13 ALF < unused > 1438.0 LIQUID FCC
20 ATIE 3 1. 1413.0 LIQUID FCC
21 ATIE 3 1. 1337.0 LIQUID FCC
22 ATIE 3 1. 1213.0 LIQUID FCC
23 ATIE 3 1. 1100.0 LIQUID BCC
100 AA 2 1. 1573.0 LIQUID
101 AA 2 1. 1573.0 LIQUID
102 AA 2 1. 1573.0 LIQUID
103 AA 2 1. 1573.0 LIQUID
104 AA 2 1. 1573.0 LIQUID
105 AA 2 1. 1573.0 LIQUID
106 AA 2 1. 1573.0 LIQUID
107 AA 2 1. 1573.0 LIQUID
108 AA 2 1. 1573.0 LIQUID
110 AH 2 1. 1773.0 LIQUID
111 AH 2 1. 1773.0 LIQUID
112 AH 2 1. 1773.0 LIQUID
113 AH 2 1. 1773.0 LIQUID
114 AH 2 1. 1773.0 LIQUID
115 AH 2 1. 1773.0 LIQUID
116 AH 2 1. 1773.0 LIQUID
117 AH 2 1. 1773.0 LIQUID
118 AH 2 1. 1773.0 LIQUID
ED_EXP: @@ Remove the equilibria with just liquid as we do not optimize
ED_EXP: @@ any liquid parameters and restore those with label ALF
ED_EXP: s-we 0 100-118
... the command in full is SET_WEIGHT
ED_EXP: s-we 1 alf
... the command in full is SET_WEIGHT
Changed weight on 4 equilibria.
ED_EXP: s-e 1
... the command in full is SELECT_EQUILIBRIUM
Equilibrium number 1, label AINV
ED_EXP: c-a
... the command in full is COMPUTE_ALL_EQUILIBRIA
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV 2 1. 1187.5 LIQUID A2B BCC
2 AINV 2 1. 1316.7 LIQUID A2B
3 AINV 2 1. 1047.0 LIQUID A2B BCC
4 AINV 2 1. 1204.7 LIQUID BCC FCC
5 AINV 2 1. 734.7 A2B BCC BCC#2
6 AINV 2 1. 726.0 BCC BCC#2
10 ALF 6 1. 1594.0 LIQUID FCC
11 ALF 6 1. 1548.0 LIQUID FCC
12 ALF 7 1. 1499.0 LIQUID FCC
13 ALF 7 1. 1438.0 LIQUID FCC
20 ATIE 2 1. 1413.0 LIQUID FCC
21 ATIE 2 1. 1337.0 LIQUID FCC
22 ATIE 2 1. 1213.0 LIQUID FCC
23 ATIE 2 1. 1100.0 LIQUID BCC
100 AA < unused > 1573.0 LIQUID
101 AA < unused > 1573.0 LIQUID
102 AA < unused > 1573.0 LIQUID
103 AA < unused > 1573.0 LIQUID
104 AA < unused > 1573.0 LIQUID
105 AA < unused > 1573.0 LIQUID
106 AA < unused > 1573.0 LIQUID
107 AA < unused > 1573.0 LIQUID
108 AA < unused > 1573.0 LIQUID
110 AH < unused > 1773.0 LIQUID
111 AH < unused > 1773.0 LIQUID
112 AH < unused > 1773.0 LIQUID
113 AH < unused > 1773.0 LIQUID
114 AH < unused > 1773.0 LIQUID
115 AH < unused > 1773.0 LIQUID
116 AH < unused > 1773.0 LIQUID
117 AH < unused > 1773.0 LIQUID
118 AH < unused > 1773.0 LIQUID
ED_EXP: save
... the command in full is SAVE_WORKSPACES
ED_EXP: @@ Save changes
ED_EXP: ba
... the command in full is BACK
PARROT: opt 0
... the command in full is OPTIMIZE_VARIABLES
Use 29 experiments, maximum is 2000
Use 554 real workspace, maximum is 50000
PARROT: l-r
... the command in full is LIST_RESULT
FULL, CONDENSED OR GRAPHICAL FORMAT: /C/: C
FILE NAME: /SCREEN/:

===================================================
OUTPUT FROM P A R R O T. DATE 2008. 5.27 16:54:54

* SUCCESSFUL OPTIMIZATION. *

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==

RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

V1 2.02757864E+04 2.02757864E+04 2.02757864E+04 7.39333291E-02
V2 -2.90134118E+01 -2.90134118E+01 -2.90134118E+01 3.44753266E-01
V11 -2.18127453E+04
V12 1.55559513E+01
V15 2.39869548E+04 2.39869548E+04 2.39869548E+04 6.19220602E-01
V16 -8.02179528E+00 -8.02179528E+00 -8.02179528E+00 2.18789414E+00
V17 3.13540509E+03 3.13540509E+03 3.13540509E+03 1.44882551E+00
V19 2.12643644E+04 2.12643644E+04 2.12643644E+04 4.78622109E+00
V20 -6.23644349E+00 -6.23644349E+00 -6.23644349E+00 1.26468873E+01

NUMBER OF OPTIMIZING VARIABLES : 7

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 3.83958877E-01 TO 7.41798564E+00
DEGREES OF FREEDOM 22. REDUCED SUM OF SQUARES 3.37181165E-01
$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1187. 10. -5.533 -0.5533
1 W(LIQUID,B)=0.408 0.4157 2.00E-02 7.7215E-03 0.3861
1 W(BCC#1,B)=0.13 0.1332 2.00E-02 3.2119E-03 0.1606
2 T=1341 1317. 10. -24.32 -2.432
2 HTR=3727 3727. 5.00E+02 0.4611 9.2228E-04
3 T=1049 1047. 10. -1.990 -0.1990
3 W(LIQUID,A)=0.27 0.2739 2.00E-02 3.9063E-03 0.1953
3 W(BCC#1,A)=9.3E-2 9.4971E-02 2.00E-02 1.9713E-03 9.8563E-02
4 T=1203 1205. 10. 1.671 0.1671
4 W(LIQUID,A)=0.19 0.1919 2.00E-02 1.8666E-03 9.3328E-02
4 W(BCC#1,A)=6.9E-2 6.9780E-02 2.00E-02 7.8012E-04 3.9006E-02
4 W(FCC,A)=6E-2 6.0794E-02 2.00E-02 7.9443E-04 3.9721E-02
5 T=726 734.7 10. 8.703 0.8703
5 X(BCC#1,B)=3.7E-2 3.9289E-02 2.00E-02 2.2886E-03 0.1144
5 X(BCC#2,A)=0.114 0.1200 2.00E-02 6.0001E-03 0.3000
6 X(BCC#1,B)=3.7E-2 3.6833E-02 2.00E-02 -1.6665E-04 -8.3326E-03
6 X(BCC#2,A)=0.114 0.1140 2.00E-02 -1.6829E-05 -8.4146E-04
10 W(LIQUID,A)=2E-2 1.9506E-02 2.00E-02 -4.9427E-04 -2.4713E-02
11 W(LIQUID,A)=4.2E-2 4.1827E-02 2.00E-02 -1.7330E-04 -8.6650E-03
12 W(LIQUID,A)=6.5E-2 6.5040E-02 2.00E-02 4.0122E-05 2.0061E-03
13 W(LIQUID,A)=9.3E-2 9.3114E-02 2.00E-02 1.1415E-04 5.7073E-03
20 W(LIQUID,A)=0.104 0.1043 2.00E-02 3.4978E-04 1.7489E-02
20 W(FCC,A)=3.8E-2 3.8244E-02 2.00E-02 2.4395E-04 1.2198E-02
21 W(LIQUID,A)=0.136 0.1375 2.00E-02 1.5283E-03 7.6416E-02
21 W(FCC,A)=4.7E-2 4.7395E-02 2.00E-02 3.9495E-04 1.9747E-02
22 W(LIQUID,A)=0.187 0.1886 2.00E-02 1.5691E-03 7.8457E-02
22 W(FCC,A)=5.9E-2 6.0019E-02 2.00E-02 1.0193E-03 5.0967E-02
23 W(LIQUID,A)=0.245 0.2474 2.00E-02 2.3699E-03 0.1185
23 W(BCC#1,A)=8.5E-2 8.6337E-02 2.00E-02 1.3367E-03 6.6833E-02

PARROT: @?<Hit_return_to_continue>
PARROT: @@ When we optimize zero times we sometimes find an error for equilibrium 4
PARROT: @@ It can be on the wrong side, at high A instead of high B. Try to correct
PARROT: @@ that in the edit module.
PARROT: ed
... the command in full is EDIT_EXPERIMENTS
ED_EXP: read
... the command in full is READ_WORKSPACES
Block number /1/: 1
ED_EXP: s-e 4
... the command in full is SELECT_EQUILIBRIUM
Equilibrium number 4, label AINV
ED_EXP: s-a-s
... the command in full is SET_ALL_START_VALUES
T /1204.671474/: 1200
Automatic start values for phase constituents? /N/: N
Phase LIQUID
Major constituent(s): b
Phase BCC
Major constituent(s) /b/: b
Phase FCC
Major constituent(s) /b/: b
ED_EXP: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Testing result with global minimization
14 ITS, CPU TIME USED 0 SECONDS
ED_EXP: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 4, label AINV, database:

Conditions:
P=1.01325E5
FIXED PHASES
LIQUID=1 BCC#1=1 FCC=1
DEGREES OF FREEDOM 0
Temperature 1204.67 K ( 931.52 C), Pressure 1.013250E+05
Number of moles of components 3.00000E+00, Mass in grams 1.29910E+02
Total Gibbs energy -9.73780E+03, Enthalpy 1.97627E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

A 6.6967E-01 1.0310E-01 4.0116E-01 -9.1489E+03 SER
B 2.3303E+00 8.9690E-01 8.5667E-01 -1.5496E+03 SER

FCC Status FIXED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 4.5821E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.39206E-01 A 6.07944E-02

BCC#1 Status FIXED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 4.5262E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.30220E-01 A 6.97801E-02

LIQUID Status FIXED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 3.8826E+01, Volume fraction 0.0000E+00 Mass fractions:
B 8.08133E-01 A 1.91867E-01

EXPERIMENT T=1203:DT $1204.67:10 NO=1

EXPERIMENT W(LIQUID,A)=0.19:DX $0.191867:2E-2 NO=2
EXPERIMENT W(BCC#1,A)=6.9E-2:DX $6.97801E-2:2E-2 NO=3
EXPERIMENT W(FCC,A)=6E-2:DX $6.07944E-2:2E-2 NO=4
ED_EXP: ba
... the command in full is BACK
PARROT: @@ The error is still there, calculate the phase diagram!!!
PARROT: @@ mac tcex36cpd
PARROT: @@ The following commands are in the file tcex36cpd.TCM
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be runned in PARROT
PARROT: go p-3
... the command in full is GOTO_MODULE
POLY_3: def-com,,,,
... the command in full is DEFINE_COMPONENTS
POLY_3: s-a-v 1 w(b) 0 1,,,,
... the command in full is SET_AXIS_VARIABLE
The condition W(B)=.1234 created
POLY_3: s-a-v 2 t 300 1700,,,,
... the command in full is SET_AXIS_VARIABLE
The condition T=942.2 created
POLY_3: s-c t=500
... the command in full is SET_CONDITION
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: global
Settings for global minimization:
Use global minimization as much as possible /N/: y,,
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY_3: l-c
... the command in full is LIST_CONDITIONS
W(B)=0.1234, P=1E5, N=1, T=500
DEGREES OF FREEDOM 0
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 412 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: save tcex36 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 7.140E-01 3.100E+02

BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 7.141E-01 3.000E+02

BCC#1
** BCC#2
Calculated. 14 equilibria

Phase region boundary 3 at: 6.802E-01 7.347E+02

** A2B
BCC#1
** BCC#2

Phase region boundary 4 at: 3.640E-01 7.347E+02

** A2B
BCC#1
Calculated. 14 equilibria

:
:
:

Phase region boundary 39 at: 6.122E-01 1.219E+03

LIQUID
** A2B
Calculated. 12 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.219E+03
LIQUID
** A2B
Calculated. 7 equilibria
Terminating at known equilibrium

Phase region boundary 41 at: 9.927E-01 1.613E+03

LIQUID
** FCC
Calculated. 20 equilibria
Terminating at known equilibrium

Phase region boundary 42 at: 9.927E-01 1.613E+03

LIQUID
** FCC
Calculated 13 equilibria
*** BUFFER SAVED ON FILE: tcex36.POLY3
CPU time for maping 5 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-l d
... the command in full is SET_LABEL_CURVE_OPTION
POST: plot p3.ps
PLOTFILE : /SCREEN/:
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @@ End of commands from tcex36cpd.TCM and back in tcex36b.TCM now
POST:
POST: @?<Hit_return_to_continue>
POST: @@ The phase diagram shows there is no equilibrium between liquid,
POST: @@ fcc and bcc at high B content. For the moment we better remove
POST: @@ equilibrium 4 from the optimization.
POST: ba
... the command in full is BACK
POLY_3: ba
... the command in full is BACK

PARROT VERSION 5.3

Global minimization used as test only

PARROT: ed
... the command in full is EDIT_EXPERIMENTS
ED_EXP: read
... the command in full is READ_WORKSPACES
Block number /1/: 1
ED_EXP: s-we 0 4
... the command in full is SET_WEIGHT
ED_EXP: save
... the command in full is SAVE_WORKSPACES
ED_EXP: ba
... the command in full is BACK
PARROT: opt 0
... the command in full is OPTIMIZE_VARIABLES
Use 25 experiments, maximum is 2000
Use 494 real workspace, maximum is 50000
PARROT: l-r
... the command in full is LIST_RESULT
FULL, CONDENSED OR GRAPHICAL FORMAT: /C/: C
FILE NAME: /SCREEN/:

===================================================
OUTPUT FROM P A R R O T. DATE 2008. 5.27 16:55: 1

* SUCCESSFUL OPTIMIZATION. *

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==

RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

NUMBER OF OPTIMIZING VARIABLES : 7

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 3.83958877E-01 TO 7.37823805E+00
DEGREES OF FREEDOM 18. REDUCED SUM OF SQUARES 4.09902114E-01

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1187. 10. -5.533 -0.5533
1 W(LIQUID,B)=0.408 0.4157 2.00E-02 7.7215E-03 0.3861
1 W(BCC#1,B)=0.13 0.1332 2.00E-02 3.2119E-03 0.1606
2 T=1341 1317. 10. -24.32 -2.432
2 HTR=3727 3727. 5.00E+02 0.4611 9.2228E-04
3 T=1049 1047. 10. -1.990 -0.1990
3 W(LIQUID,A)=0.27 0.2739 2.00E-02 3.9063E-03 0.1953
3 W(BCC#1,A)=9.3E-2 9.4971E-02 2.00E-02 1.9713E-03 9.8563E-02
5 T=726 734.7 10. 8.703 0.8703
5 X(BCC#1,B)=3.7E-2 3.9289E-02 2.00E-02 2.2886E-03 0.1144
5 X(BCC#2,A)=0.114 0.1200 2.00E-02 6.0001E-03 0.3000
6 X(BCC#1,B)=3.7E-2 3.6833E-02 2.00E-02 -1.6665E-04 -8.3326E-03
6 X(BCC#2,A)=0.114 0.1140 2.00E-02 -1.6829E-05 -8.4146E-04
10 W(LIQUID,A)=2E-2 1.9506E-02 2.00E-02 -4.9427E-04 -2.4713E-02
11 W(LIQUID,A)=4.2E-2 4.1827E-02 2.00E-02 -1.7330E-04 -8.6650E-03
12 W(LIQUID,A)=6.5E-2 6.5040E-02 2.00E-02 4.0122E-05 2.0061E-03
13 W(LIQUID,A)=9.3E-2 9.3114E-02 2.00E-02 1.1415E-04 5.7073E-03
20 W(LIQUID,A)=0.104 0.1043 2.00E-02 3.4978E-04 1.7489E-02
20 W(FCC,A)=3.8E-2 3.8244E-02 2.00E-02 2.4395E-04 1.2198E-02
21 W(LIQUID,A)=0.136 0.1375 2.00E-02 1.5283E-03 7.6416E-02
21 W(FCC,A)=4.7E-2 4.7395E-02 2.00E-02 3.9495E-04 1.9747E-02
22 W(LIQUID,A)=0.187 0.1886 2.00E-02 1.5691E-03 7.8457E-02
22 W(FCC,A)=5.9E-2 6.0019E-02 2.00E-02 1.0193E-03 5.0967E-02
23 W(LIQUID,A)=0.245 0.2474 2.00E-02 2.3699E-03 0.1185
23 W(BCC#1,A)=8.5E-2 8.6337E-02 2.00E-02 1.3367E-03 6.6833E-02

PARROT: @?<Hit_return_to_continue>
PARROT: opt
... the command in full is OPTIMIZE_VARIABLES
Number of iterations /0/: 30
Use 25 experiments, maximum is 2000
Use 494 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 7.37823805E+00

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00

AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 7.53025652E+00

1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00
:
:
:

AT THE 11 TH ITERATION WE HAVE THE SUM OF SQUARES 2.16949771E-01

1 9.9691E-01 2 1.0034E+00 3 9.9639E-01 4 9.8058E-01 5 9.8548E-01
6 1.0080E+00 7 1.0160E+00

AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 1.51358850E-01

1 9.9564E-01 2 1.0029E+00 3 9.8912E-01 4 9.5293E-01 5 9.6407E-01
6 1.0089E+00 7 1.0123E+00

THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 12 iterations

1 9.9564E-01 2 1.0029E+00 3 9.8912E-01 4 9.5293E-01 5 9.6407E-01
6 1.0089E+00 7 1.0123E+00

1 7.0455E-02 2 -3.9714E-02 3 -7.7915E-02 4 -7.3554E-02 5 5.9815E-02

6 2.5625E-01 7 -1.8710E-02 8 -9.5445E-02 9 1.6591E-01 10 5.4873E-02
11 -3.7947E-02 12 3.1686E-02 13 -9.3443E-02 14 -2.8662E-02 15 -1.6940E-02
16 -1.0567E-02 17 -1.1805E-02 18 -1.9269E-03 19 -9.4019E-03 20 5.1591E-02
21 -1.0493E-02 22 4.5736E-02 23 2.4178E-03 24 1.2336E-02 25 -8.0306E-02

THE SUM OF SQUARES IS 1.51358850E-01

PARROT: cont
... the command in full is CONTINUE_OPTIMIZATION

It is safe to CONTINUE only after TOO MANY ITERATIONS

and no change in variables and experiments ...
Now anything can happen ...

Are you sure? /N/: 30

PARROT: l-r
... the command in full is LIST_RESULT
FULL, CONDENSED OR GRAPHICAL FORMAT: /C/: C
FILE NAME: /SCREEN/:

===================================================
OUTPUT FROM P A R R O T. DATE 2008. 5.27 16:55: 1

* SUCCESSFUL OPTIMIZATION. *

NUMBER OF ITERATIONS: 13

== OPTIMIZING CONDITIONS ==

RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

NUMBER OF OPTIMIZING VARIABLES : 7

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 7.37823805E+00 TO 1.51358850E-01
DEGREES OF FREEDOM 18. REDUCED SUM OF SQUARES 8.40882500E-03

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1194. 10. 0.7046 7.0455E-02
1 W(LIQUID,B)=0.408 0.4072 2.00E-02 -7.9427E-04 -3.9714E-02
1 W(BCC#1,B)=0.13 0.1284 2.00E-02 -1.5583E-03 -7.7915E-02
2 T=1341 1340. 10. -0.7355 -7.3554E-02
2 HTR=3727 3757. 5.00E+02 29.91 5.9815E-02
3 T=1049 1052. 10. 2.562 0.2562
3 W(LIQUID,A)=0.27 0.2696 2.00E-02 -3.7420E-04 -1.8710E-02
3 W(BCC#1,A)=9.3E-2 9.1091E-02 2.00E-02 -1.9089E-03 -9.5445E-02
5 T=726 727.7 10. 1.659 0.1659
5 X(BCC#1,B)=3.7E-2 3.8097E-02 2.00E-02 1.0975E-03 5.4873E-02
5 X(BCC#2,A)=0.114 0.1132 2.00E-02 -7.5894E-04 -3.7947E-02
6 X(BCC#1,B)=3.7E-2 3.7634E-02 2.00E-02 6.3371E-04 3.1686E-02
6 X(BCC#2,A)=0.114 0.1121 2.00E-02 -1.8689E-03 -9.3443E-02
10 W(LIQUID,A)=2E-2 1.9427E-02 2.00E-02 -5.7323E-04 -2.8662E-02
11 W(LIQUID,A)=4.2E-2 4.1661E-02 2.00E-02 -3.3881E-04 -1.6940E-02
12 W(LIQUID,A)=6.5E-2 6.4789E-02 2.00E-02 -2.1134E-04 -1.0567E-02
13 W(LIQUID,A)=9.3E-2 9.2764E-02 2.00E-02 -2.3611E-04 -1.1805E-02
20 W(LIQUID,A)=0.104 0.1040 2.00E-02 -3.8539E-05 -1.9269E-03
20 W(FCC,A)=3.8E-2 3.7812E-02 2.00E-02 -1.8804E-04 -9.4019E-03
21 W(LIQUID,A)=0.136 0.1370 2.00E-02 1.0318E-03 5.1591E-02
21 W(FCC,A)=4.7E-2 4.6790E-02 2.00E-02 -2.0987E-04 -1.0493E-02
22 W(LIQUID,A)=0.187 0.1879 2.00E-02 9.1472E-04 4.5736E-02
22 W(FCC,A)=5.9E-2 5.9048E-02 2.00E-02 4.8356E-05 2.4178E-03
23 W(LIQUID,A)=0.245 0.2452 2.00E-02 2.4672E-04 1.2336E-02
23 W(BCC#1,A)=8.5E-2 8.3394E-02 2.00E-02 -1.6061E-03 -8.0306E-02

PARROT: @?<Hit_return_to_continue>
PARROT: @@ Optimization converged, try to add equilibrium 4 again
PARROT: ed
... the command in full is EDIT_EXPERIMENTS
ED_EXP: read
... the command in full is READ_WORKSPACES
Block number /1/: 1
ED_EXP: s-e 4
... the command in full is SELECT_EQUILIBRIUM
Equilibrium number 4, label AINV
ED_EXP: s-a-s
... the command in full is SET_ALL_START_VALUES
T /1204.671474/: 1200
Automatic start values for phase constituents? /N/: N
Phase LIQUID
Major constituent(s) /b/: b
Phase BCC
Major constituent(s) /b/: b
Phase FCC
Major constituent(s) /b/: b
ED_EXP: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Testing result with global minimization
14 ITS, CPU TIME USED 0 SECONDS
ED_EXP: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 4, label AINV, database:

Conditions:
P=1.01325E5
FIXED PHASES
LIQUID=1 BCC#1=1 FCC=1
DEGREES OF FREEDOM 0

Temperature 1194.81 K ( 921.66 C), Pressure 1.013250E+05

Number of moles of components 3.00000E+00, Mass in grams 1.29837E+02
Total Gibbs energy -9.46750E+03, Enthalpy 1.96784E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

A 6.7208E-01 1.0353E-01 4.0896E-01 -8.8824E+03 SER
B 2.3279E+00 8.9647E-01 8.5964E-01 -1.5025E+03 SER
FCC Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5830E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.39335E-01 A 6.06653E-02

BCC#1 Status FIXED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 4.5327E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.31263E-01 A 6.87372E-02

LIQUID Status FIXED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 3.8681E+01, Volume fraction 0.0000E+00 Mass fractions:
B 8.04924E-01 A 1.95076E-01

SET_WEIGHT 0,,,
EXPERIMENT T=1203:DT
EXPERIMENT W(LIQUID,A)=0.19:DX
EXPERIMENT W(BCC#1,A)=6.9E-2:DX
EXPERIMENT W(FCC,A)=6E-2:DX
ED_EXP: ba
... the command in full is BACK
PARROT: @@ It still fails, try to calculate the phase diagram again.
PARROT: @@ mac tcex36cpd
PARROT: @@ The following commands are in the file tcex36cpd.TCM
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be runned in PARROT
PARROT: go p-3
... the command in full is GOTO_MODULE
POLY_3: def-com,,,,
... the command in full is DEFINE_COMPONENTS
POLY_3: s-a-v 1 w(b) 0 1,,,,
... the command in full is SET_AXIS_VARIABLE
The condition W(B)=.1234 created
POLY_3: s-a-v 2 t 300 1700,,,,
... the command in full is SET_AXIS_VARIABLE
The condition T=942.2 created
POLY_3: s-c t=500
... the command in full is SET_CONDITION
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: global
Settings for global minimization:
Use global minimization as much as possible /N/: y,,
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY_3: l-c
... the command in full is LIST_CONDITIONS
W(B)=0.1234, P=1E5, N=1, T=500
DEGREES OF FREEDOM 0
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 412 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: save tcex36 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 7.140E-01 3.100E+02

BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 7.141E-01 3.000E+02

BCC#1
** BCC#2
Calculated. 14 equilibria

Phase region boundary 3 at: 6.826E-01 7.277E+02

** A2B
BCC#1
** BCC#2

Phase region boundary 4 at: 3.631E-01 7.277E+02

** A2B
BCC#1
Calculated. 15 equilibria

:
:
:

Phase region boundary 39 at: 6.122E-01 1.242E+03

LIQUID
** A2B
Calculated. 13 equilibria
Terminating at known equilibrium

Phase region boundary 40 at: 6.122E-01 1.242E+03

LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated. 20 equilibria
Terminating at known equilibrium

Phase region boundary 42 at: 9.927E-01 1.613E+03

LIQUID
** FCC
Calculated 13 equilibria
*** BUFFER SAVED ON FILE: tcex36.POLY3
CPU time for maping 5 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-l d
... the command in full is SET_LABEL_CURVE_OPTION
POST: plot p4.ps
PLOTFILE : /SCREEN/:
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @@ End of commands from tcex36cpd.TCM and back in tcex36b.TCM now
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Sometimes a very strange shape of the fcc phase here and no
POST: @@ equilibrium between liq, fcc and bcc at high B content.
POST: ba
... the command in full is BACK
POLY_3: ba
... the command in full is BACK

PARROT VERSION 5.3

Global minimization used as test only

PARROT: l-r
... the command in full is LIST_RESULT
FULL, CONDENSED OR GRAPHICAL FORMAT: /C/: C
FILE NAME: /SCREEN/:

===================================================
OUTPUT FROM P A R R O T. DATE 2008. 5.27 16:55: 9

* SUCCESSFUL OPTIMIZATION. *

NUMBER OF ITERATIONS: 13

== OPTIMIZING CONDITIONS ==

RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

V1 2.01874467E+04 2.02757864E+04 2.02757864E+04 2.69318101E-02
V2 -2.90969483E+01 -2.90134118E+01 -2.90134118E+01 1.50773319E-02
V11 -2.18127453E+04
V12 1.55559513E+01
V15 2.37258741E+04 2.39869548E+04 2.39869548E+04 9.90009692E-02
V16 -7.64418136E+00 -8.02179528E+00 -8.02179528E+00 3.01534248E-01
V17 3.02274964E+03 3.13540509E+03 3.13540509E+03 2.49736691E-01
V19 2.14534526E+04 2.12643644E+04 2.12643644E+04 6.60457500E-01
V20 -6.31336402E+00 -6.23644349E+00 -6.23644349E+00 1.71544198E+00
NUMBER OF OPTIMIZING VARIABLES : 7
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 7.37823805E+00 TO 1.51358850E-01
DEGREES OF FREEDOM 18. REDUCED SUM OF SQUARES 8.40882500E-03

$ ====== BLOCK NUMBER 1

PARROT:
PARROT: @@ Note that all other experiments are well fitted!
PARROT: @@ Try to improve by optimizing a little more !!!
PARROT: resc
... the command in full is RESCALE_VARIABLES
PARROT: opt
... the command in full is OPTIMIZE_VARIABLES
Number of iterations /30/: 30
Use 25 experiments, maximum is 2000
Use 494 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 1.51358850E-01

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00

AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 1.52524186E-01

1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00

:
:
:

AT THE 23 TH ITERATION WE HAVE THE SUM OF SQUARES 1.44751108E-01

1 9.9981E-01 2 9.9992E-01 3 9.9844E-01 4 9.9265E-01 5 9.9546E-01
6 1.0188E+00 7 1.0468E+00

AT THE 24 TH ITERATION WE HAVE THE SUM OF SQUARES 1.44418887E-01

1 9.9973E-01 2 9.9989E-01 3 9.9765E-01 4 9.8970E-01 5 9.9361E-01
6 1.0261E+00 7 1.0652E+00

THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 24 iterations

1 9.9973E-01 2 9.9989E-01 3 9.9765E-01 4 9.8970E-01 5 9.9361E-01
6 1.0261E+00 7 1.0652E+00

1 6.6804E-02 2 -4.4957E-02 3 -9.7557E-02 4 -6.3008E-02 5 6.3383E-02

6 2.1372E-01 7 -2.7114E-02 8 -1.2155E-01 9 1.5012E-01 10 5.9940E-02
11 -5.8434E-02 12 3.8935E-02 13 -1.0845E-01 14 -2.2928E-02 15 -7.7952E-03
16 -8.4325E-04 17 -4.6851E-03 18 3.2979E-03 19 -3.5902E-03 20 4.8872E-02
21 -1.3804E-02 22 2.5373E-02 23 -2.7745E-02 24 -7.5342E-03 25 -1.0836E-01

THE SUM OF SQUARES IS 1.44418887E-01

PARROT: l-r
... the command in full is LIST_RESULT
FULL, CONDENSED OR GRAPHICAL FORMAT: /C/: C
FILE NAME: /SCREEN/:

===================================================
OUTPUT FROM P A R R O T. DATE 2008. 5.27 16:55: 9

* SUCCESSFUL OPTIMIZATION. *

NUMBER OF ITERATIONS: 25

== OPTIMIZING CONDITIONS ==

RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

V1 2.01820955E+04 2.01874467E+04 2.01874467E+04 2.60519749E-02
V2 -2.90936176E+01 -2.90969483E+01 -2.90969483E+01 1.41576520E-02
V11 -2.18127453E+04
V12 1.55559513E+01
V15 2.36701170E+04 2.37258741E+04 2.37258741E+04 1.00528929E-01
V16 -7.56542221E+00 -7.64418136E+00 -7.64418136E+00 3.17218387E-01
V17 3.00342466E+03 3.02274964E+03 3.02274964E+03 2.60675530E-01
V19 2.20133188E+04 2.14534526E+04 2.14534526E+04 6.92923250E-01
V20 -6.72498370E+00 -6.31336402E+00 -6.31336402E+00 1.79241820E+00

NUMBER OF OPTIMIZING VARIABLES : 7

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 1.51358850E-01 TO 1.44418887E-01
DEGREES OF FREEDOM 18. REDUCED SUM OF SQUARES 8.02327149E-03

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1194. 10. 0.6680 6.6804E-02
1 W(LIQUID,B)=0.408 0.4071 2.00E-02 -8.9914E-04 -4.4957E-02
1 W(BCC#1,B)=0.13 0.1280 2.00E-02 -1.9511E-03 -9.7557E-02
2 T=1341 1340. 10. -0.6301 -6.3008E-02
2 HTR=3727 3759. 5.00E+02 31.69 6.3383E-02
3 T=1049 1051. 10. 2.137 0.2137
3 W(LIQUID,A)=0.27 0.2695 2.00E-02 -5.4228E-04 -2.7114E-02
3 W(BCC#1,A)=9.3E-2 9.0569E-02 2.00E-02 -2.4310E-03 -0.1215
5 T=726 727.5 10. 1.501 0.1501
5 X(BCC#1,B)=3.7E-2 3.8199E-02 2.00E-02 1.1988E-03 5.9940E-02
5 X(BCC#2,A)=0.114 0.1128 2.00E-02 -1.1687E-03 -5.8434E-02
6 X(BCC#1,B)=3.7E-2 3.7779E-02 2.00E-02 7.7869E-04 3.8935E-02
6 X(BCC#2,A)=0.114 0.1118 2.00E-02 -2.1690E-03 -0.1085
10 W(LIQUID,A)=2E-2 1.9541E-02 2.00E-02 -4.5856E-04 -2.2928E-02
11 W(LIQUID,A)=4.2E-2 4.1844E-02 2.00E-02 -1.5590E-04 -7.7952E-03
12 W(LIQUID,A)=6.5E-2 6.4983E-02 2.00E-02 -1.6865E-05 -8.4325E-04
13 W(LIQUID,A)=9.3E-2 9.2906E-02 2.00E-02 -9.3703E-05 -4.6851E-03
20 W(LIQUID,A)=0.104 0.1041 2.00E-02 6.5957E-05 3.2979E-03
20 W(FCC,A)=3.8E-2 3.7928E-02 2.00E-02 -7.1804E-05 -3.5902E-03
21 W(LIQUID,A)=0.136 0.1370 2.00E-02 9.7744E-04 4.8872E-02
21 W(FCC,A)=4.7E-2 4.6724E-02 2.00E-02 -2.7608E-04 -1.3804E-02
22 W(LIQUID,A)=0.187 0.1875 2.00E-02 5.0745E-04 2.5373E-02
22 W(FCC,A)=5.9E-2 5.8445E-02 2.00E-02 -5.5489E-04 -2.7745E-02
23 W(LIQUID,A)=0.245 0.2448 2.00E-02 -1.5068E-04 -7.5342E-03
23 W(BCC#1,A)=8.5E-2 8.2833E-02 2.00E-02 -2.1672E-03 -0.1084

PARROT:
PARROT: @?<Hit_return_to_continue>
PARROT: @@ Calculate the phase diagram again
PARROT: @@ mac tcex36cpd
PARROT: @@ The following commands are in the file tcex36cpd.TCM
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be runned in PARROT
PARROT: go p-3
... the command in full is GOTO_MODULE
POLY_3: def-com,,,,
... the command in full is DEFINE_COMPONENTS
POLY_3: s-a-v 1 w(b) 0 1,,,,
... the command in full is SET_AXIS_VARIABLE
The condition W(B)=.1234 created
POLY_3: s-a-v 2 t 300 1700,,,,
... the command in full is SET_AXIS_VARIABLE
The condition T=942.2 created
POLY_3: s-c t=500
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
W(B)=0.1234, P=1E5, N=1, T=500
DEGREES OF FREEDOM 0
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: global
Settings for global minimization:
Use global minimization as much as possible /N/: y,,
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 412 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: save tcex36 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 7.140E-01 3.100E+02

BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 7.141E-01 3.000E+02

BCC#1
** BCC#2
Calculated. 14 equilibria

Phase region boundary 3 at: 6.828E-01 7.275E+02

** A2B
BCC#1
** BCC#2

Phase region boundary 4 at: 3.632E-01 7.275E+02

** A2B
BCC#1
Calculated. 15 equilibria

:
:
:

Phase region boundary 39 at: 6.122E-01 1.242E+03

LIQUID
** A2B
Calculated. 13 equilibria
Terminating at known equilibrium

Phase region boundary 40 at: 6.122E-01 1.242E+03

LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium

Phase region boundary 41 at: 9.927E-01 1.613E+03

LIQUID
** FCC
Calculated. 20 equilibria
Terminating at known equilibrium

Phase region boundary 42 at: 9.927E-01 1.613E+03

LIQUID
** FCC
Calculated 12 equilibria
*** BUFFER SAVED ON FILE: tcex36.POLY3
CPU time for maping 5 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-l d
... the command in full is SET_LABEL_CURVE_OPTION
POST: plot p5.ps
PLOTFILE : /SCREEN/:
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @@ End of commands from tcex36cpd.TCM and back in tcex36b.TCM now
POST:
POST: @?<Hit_return_to_continue>
POST: ba
... the command in full is BACK
POLY_3: ba
... the command in full is BACK

PARROT VERSION 5.3

Global minimization used as test only

PARROT: @@ Now there is an equilibrium between fcc, bcc and liquid at high B
PARROT: @@ restore equilibrium 4 on the POP file
PARROT: ed
... the command in full is EDIT_EXPERIMENTS
ED_EXP: read
... the command in full is READ_WORKSPACES
Block number /1/: 1
ED_EXP: s-e 4
... the command in full is SELECT_EQUILIBRIUM
Equilibrium number 4, label AINV
ED_EXP: s-we 1
... the command in full is SET_WEIGHT
Equilibria (range) or label(s) /PRESENT/: PRESENT
ED_EXP: s-a-s
... the command in full is SET_ALL_START_VALUES
T /1204.671474/: 1200
Automatic start values for phase constituents? /N/: N
Phase LIQUID
Major constituent(s) /b/: b
Phase BCC
Major constituent(s) /b/: b
Phase FCC
Major constituent(s) /b/: b
ED_EXP: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Testing result with global minimization
14 ITS, CPU TIME USED 1 SECONDS
ED_EXP: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 4, label AINV, database:

Conditions:
P=1.01325E5
FIXED PHASES
LIQUID=1 BCC#1=1 FCC=1
DEGREES OF FREEDOM 0

Temperature 1195.10 K ( 921.95 C), Pressure 1.013250E+05

Number of moles of components 3.00000E+00, Mass in grams 1.29944E+02
Total Gibbs energy -9.43347E+03, Enthalpy 1.97100E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

A 6.6854E-01 1.0290E-01 4.0783E-01 -8.9123E+03 SER
B 2.3315E+00 8.9710E-01 8.6070E-01 -1.4906E+03 SER

FCC Status FIXED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 4.5876E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.40072E-01 A 5.99283E-02
BCC#1 Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5360E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.31812E-01 A 6.81875E-02

LIQUID Status FIXED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 3.8707E+01, Volume fraction 0.0000E+00 Mass fractions:
B 8.05502E-01 A 1.94498E-01

EXPERIMENT T=1203:DT $1195.1:10 NO=1

EXPERIMENT W(LIQUID,A)=0.19:DX $0.194498:2E-2 NO=2
EXPERIMENT W(BCC#1,A)=6.9E-2:DX $6.81875E-2:2E-2 NO=3
EXPERIMENT W(FCC,A)=6E-2:DX $5.99283E-2:2E-2 NO=4
ED_EXP: @@ Now equilibrium 4 is on the high B side
ED_EXP: save
... the command in full is SAVE_WORKSPACES
ED_EXP: ba
... the command in full is BACK
PARROT: resc
... the command in full is RESCALE_VARIABLES
PARROT: opt 0
... the command in full is OPTIMIZE_VARIABLES
Use 29 experiments, maximum is 2000
Use 554 real workspace, maximum is 50000
PARROT: l-r
... the command in full is LIST_RESULT
FULL, CONDENSED OR GRAPHICAL FORMAT: /C/: C
FILE NAME: /SCREEN/:

===================================================
OUTPUT FROM P A R R O T. DATE 2008. 5.27 16:55:16

* SUCCESSFUL OPTIMIZATION. *

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==

RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

V1 2.01820955E+04 2.01820955E+04 2.01820955E+04 0.00000000E+00
V2 -2.90936176E+01 -2.90936176E+01 -2.90936176E+01 0.00000000E+00
V11 -2.18127453E+04
V12 1.55559513E+01
V15 2.36701170E+04 2.36701170E+04 2.36701170E+04 0.00000000E+00
V16 -7.56542221E+00 -7.56542221E+00 -7.56542221E+00 0.00000000E+00
V17 3.00342466E+03 3.00342466E+03 3.00342466E+03 0.00000000E+00
V19 2.20133188E+04 2.20133188E+04 2.20133188E+04 0.00000000E+00
V20 -6.72498370E+00 -6.72498370E+00 -6.72498370E+00 0.00000000E+00

NUMBER OF OPTIMIZING VARIABLES : 7

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 0.00000000E+00 TO 8.21366196E-01
DEGREES OF FREEDOM 22. REDUCED SUM OF SQUARES 3.73348271E-02

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1194. 10. 0.6680 6.6804E-02
1 W(LIQUID,B)=0.408 0.4071 2.00E-02 -8.9914E-04 -4.4957E-02
1 W(BCC#1,B)=0.13 0.1280 2.00E-02 -1.9511E-03 -9.7557E-02
2 T=1341 1340. 10. -0.6301 -6.3008E-02
2 HTR=3727 3759. 5.00E+02 31.69 6.3383E-02
3 T=1049 1051. 10. 2.137 0.2137
3 W(LIQUID,A)=0.27 0.2695 2.00E-02 -5.4228E-04 -2.7114E-02
3 W(BCC#1,A)=9.3E-2 9.0569E-02 2.00E-02 -2.4310E-03 -0.1215
4 T=1203 1195. 10. -7.904 -0.7904
4 W(LIQUID,A)=0.19 0.1945 2.00E-02 4.4977E-03 0.2249
4 W(BCC#1,A)=6.9E-2 6.8188E-02 2.00E-02 -8.1246E-04 -4.0623E-02
4 W(FCC,A)=6E-2 5.9928E-02 2.00E-02 -7.1681E-05 -3.5841E-03
5 T=726 727.5 10. 1.501 0.1501
5 X(BCC#1,B)=3.7E-2 3.8199E-02 2.00E-02 1.1988E-03 5.9940E-02
5 X(BCC#2,A)=0.114 0.1128 2.00E-02 -1.1687E-03 -5.8434E-02
6 X(BCC#1,B)=3.7E-2 3.7779E-02 2.00E-02 7.7869E-04 3.8935E-02
6 X(BCC#2,A)=0.114 0.1118 2.00E-02 -2.1690E-03 -0.1085
10 W(LIQUID,A)=2E-2 1.9541E-02 2.00E-02 -4.5856E-04 -2.2928E-02
11 W(LIQUID,A)=4.2E-2 4.1844E-02 2.00E-02 -1.5590E-04 -7.7952E-03
12 W(LIQUID,A)=6.5E-2 6.4983E-02 2.00E-02 -1.6865E-05 -8.4325E-04
13 W(LIQUID,A)=9.3E-2 9.2906E-02 2.00E-02 -9.3703E-05 -4.6851E-03
20 W(LIQUID,A)=0.104 0.1041 2.00E-02 6.5957E-05 3.2979E-03
20 W(FCC,A)=3.8E-2 3.7928E-02 2.00E-02 -7.1804E-05 -3.5902E-03
21 W(LIQUID,A)=0.136 0.1370 2.00E-02 9.7744E-04 4.8872E-02
21 W(FCC,A)=4.7E-2 4.6724E-02 2.00E-02 -2.7608E-04 -1.3804E-02
22 W(LIQUID,A)=0.187 0.1875 2.00E-02 5.0745E-04 2.5373E-02
22 W(FCC,A)=5.9E-2 5.8445E-02 2.00E-02 -5.5489E-04 -2.7745E-02
23 W(LIQUID,A)=0.245 0.2448 2.00E-02 -1.5068E-04 -7.5342E-03
23 W(BCC#1,A)=8.5E-2 8.2833E-02 2.00E-02 -2.1672E-03 -0.1084

PARROT:
PARROT: @?<Hit_return_to_continue>
PARROT: opt 30
... the command in full is OPTIMIZE_VARIABLES
Use 29 experiments, maximum is 2000
Use 554 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 8.21366196E-01

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00

AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 8.22184523E-01

1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00

:
:
:

AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 1.70120803E-01

1 1.0007E+00 2 1.0004E+00 3 1.0050E+00 4 1.0192E+00 5 1.0109E+00
6 1.0237E+00 7 1.0537E+00

AT THE 13 TH ITERATION WE HAVE THE SUM OF SQUARES 1.67845135E-01

1 1.0010E+00 2 1.0005E+00 3 1.0074E+00 4 1.0249E+00 5 1.0142E+00
6 1.0289E+00 7 1.0677E+00

THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 13 iterations

1 1.0010E+00 2 1.0005E+00 3 1.0074E+00 4 1.0249E+00 5 1.0142E+00
6 1.0289E+00 7 1.0677E+00

1 6.3158E-02 2 -3.7855E-02 3 -8.1407E-02 4 -6.8333E-02 5 4.9921E-02

6 2.5922E-01 7 -1.3945E-02 8 -9.1402E-02 9 -1.3189E-02 10 4.3921E-02
11 -6.3820E-02 12 -8.0231E-02 13 1.6659E-01 14 3.1149E-02 15 -6.4317E-02
16 8.0807E-03 17 -1.1993E-01 18 -1.7511E-02 19 4.0004E-04 20 7.0612E-03
21 -6.1555E-04 22 4.9459E-03 23 -1.7569E-03 24 4.0977E-02 25 -2.3416E-02
26 -2.5371E-03 27 -6.9022E-02 28 2.0310E-02 29 -7.1932E-02

THE SUM OF SQUARES IS 1.67845135E-01

PARROT: l-r
... the command in full is LIST_RESULT
FULL, CONDENSED OR GRAPHICAL FORMAT: /C/: C
FILE NAME: /SCREEN/:

===================================================
OUTPUT FROM P A R R O T. DATE 2008. 5.27 16:55:16
*** SUCCESSFUL OPTIMIZATION. ***
NUMBER OF ITERATIONS: 14

== OPTIMIZING CONDITIONS ==

RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

V1 2.02022885E+04 2.01820955E+04 2.01820955E+04 2.48851150E-02
V2 -2.91083492E+01 -2.90936176E+01 -2.90936176E+01 1.36092956E-02
V11 -2.18127453E+04
V12 1.55559513E+01
V15 2.38442491E+04 2.36701170E+04 2.36701170E+04 8.28180958E-02
V16 -7.75413646E+00 -7.56542221E+00 -7.56542221E+00 2.55327257E-01
V17 3.04598912E+03 3.00342466E+03 3.00342466E+03 2.36433606E-01
V19 2.26500654E+04 2.20133188E+04 2.20133188E+04 4.73556007E-01
V20 -7.18046132E+00 -6.72498370E+00 -6.72498370E+00 1.24878451E+00

NUMBER OF OPTIMIZING VARIABLES : 7

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 8.21366196E-01 TO 1.67845135E-01
DEGREES OF FREEDOM 22. REDUCED SUM OF SQUARES 7.62932432E-03

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1194. 10. 0.6316 6.3158E-02
1 W(LIQUID,B)=0.408 0.4072 2.00E-02 -7.5710E-04 -3.7855E-02
1 W(BCC#1,B)=0.13 0.1284 2.00E-02 -1.6281E-03 -8.1407E-02
2 T=1341 1340. 10. -0.6833 -6.8333E-02
2 HTR=3727 3752. 5.00E+02 24.96 4.9921E-02
3 T=1049 1052. 10. 2.592 0.2592
3 W(LIQUID,A)=0.27 0.2697 2.00E-02 -2.7890E-04 -1.3945E-02
3 W(BCC#1,A)=9.3E-2 9.1172E-02 2.00E-02 -1.8280E-03 -9.1402E-02
4 T=1203 1203. 10. -0.1319 -1.3189E-02
4 W(LIQUID,A)=0.19 0.1909 2.00E-02 8.7843E-04 4.3921E-02
4 W(BCC#1,A)=6.9E-2 6.7724E-02 2.00E-02 -1.2764E-03 -6.3820E-02
4 W(FCC,A)=6E-2 5.8395E-02 2.00E-02 -1.6046E-03 -8.0231E-02
5 T=726 727.7 10. 1.666 0.1666
5 X(BCC#1,B)=3.7E-2 3.7623E-02 2.00E-02 6.2299E-04 3.1149E-02
5 X(BCC#2,A)=0.114 0.1127 2.00E-02 -1.2863E-03 -6.4317E-02
6 X(BCC#1,B)=3.7E-2 3.7162E-02 2.00E-02 1.6161E-04 8.0807E-03
6 X(BCC#2,A)=0.114 0.1116 2.00E-02 -2.3985E-03 -0.1199
10 W(LIQUID,A)=2E-2 1.9650E-02 2.00E-02 -3.5022E-04 -1.7511E-02
11 W(LIQUID,A)=4.2E-2 4.2008E-02 2.00E-02 8.0008E-06 4.0004E-04
12 W(LIQUID,A)=6.5E-2 6.5141E-02 2.00E-02 1.4122E-04 7.0612E-03
13 W(LIQUID,A)=9.3E-2 9.2988E-02 2.00E-02 -1.2311E-05 -6.1555E-04
20 W(LIQUID,A)=0.104 0.1041 2.00E-02 9.8918E-05 4.9459E-03
20 W(FCC,A)=3.8E-2 3.7965E-02 2.00E-02 -3.5139E-05 -1.7569E-03
21 W(LIQUID,A)=0.136 0.1368 2.00E-02 8.1954E-04 4.0977E-02
21 W(FCC,A)=4.7E-2 4.6532E-02 2.00E-02 -4.6833E-04 -2.3416E-02
22 W(LIQUID,A)=0.187 0.1869 2.00E-02 -5.0743E-05 -2.5371E-03
22 W(FCC,A)=5.9E-2 5.7620E-02 2.00E-02 -1.3804E-03 -6.9022E-02
23 W(LIQUID,A)=0.245 0.2454 2.00E-02 4.0621E-04 2.0310E-02
23 W(BCC#1,A)=8.5E-2 8.3561E-02 2.00E-02 -1.4386E-03 -7.1932E-02

PARROT:
PARROT: @?<Hit_return_to_continue>
PARROT: @@ Now optimize all parameters and all experiments
PARROT: l-a-v
... the command in full is LIST_ALL_VARIABLES
FILE NAME: /SCREEN/:

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

NUMBER OF OPTIMIZING VARIABLES : 7

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 8.21366196E-01 TO 1.67845135E-01
DEGREES OF FREEDOM 22. REDUCED SUM OF SQUARES 7.62932432E-03
PARROT: s-o-v 11-12
... the command in full is SET_OPTIMIZING_VARIABLE
PARROT: ed
... the command in full is EDIT_EXPERIMENTS
ED_EXP: read
... the command in full is READ_WORKSPACES
Block number /1/: 1
ED_EXP: c-a
... the command in full is COMPUTE_ALL_EQUILIBRIA
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV 2 1. 1193.6 LIQUID A2B BCC
2 AINV 2 1. 1340.3 LIQUID A2B
3 AINV 2 1. 1051.6 LIQUID A2B BCC
4 AINV 2 1. 1202.9 LIQUID BCC FCC
5 AINV 2 1. 727.7 A2B BCC BCC#2
6 AINV 2 1. 726.0 BCC BCC#2
10 ALF 2 1. 1594.0 LIQUID FCC
11 ALF 2 1. 1548.0 LIQUID FCC
12 ALF 2 1. 1499.0 LIQUID FCC
13 ALF 2 1. 1438.0 LIQUID FCC
20 ATIE 2 1. 1413.0 LIQUID FCC
21 ATIE 2 1. 1337.0 LIQUID FCC
22 ATIE 2 1. 1213.0 LIQUID FCC
23 ATIE 2 1. 1100.0 LIQUID BCC
100 AA < unused > 1573.0 LIQUID
101 AA < unused > 1573.0 LIQUID
102 AA < unused > 1573.0 LIQUID
103 AA < unused > 1573.0 LIQUID
104 AA < unused > 1573.0 LIQUID
105 AA < unused > 1573.0 LIQUID
106 AA < unused > 1573.0 LIQUID
107 AA < unused > 1573.0 LIQUID
108 AA < unused > 1573.0 LIQUID
110 AH < unused > 1773.0 LIQUID
111 AH < unused > 1773.0 LIQUID
112 AH < unused > 1773.0 LIQUID
113 AH < unused > 1773.0 LIQUID
114 AH < unused > 1773.0 LIQUID
115 AH < unused > 1773.0 LIQUID
116 AH < unused > 1773.0 LIQUID
117 AH < unused > 1773.0 LIQUID
118 AH < unused > 1773.0 LIQUID
ED_EXP: s-we 1 100-118
... the command in full is SET_WEIGHT
ED_EXP: s-e 1
... the command in full is SELECT_EQUILIBRIUM
Equilibrium number 1, label AINV
ED_EXP: c-a
... the command in full is COMPUTE_ALL_EQUILIBRIA
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV 2 1. 1193.6 LIQUID A2B BCC
2 AINV 2 1. 1340.3 LIQUID A2B
3 AINV 2 1. 1051.6 LIQUID A2B BCC
4 AINV 2 1. 1202.9 LIQUID BCC FCC
5 AINV 2 1. 727.7 A2B BCC BCC#2
6 AINV 2 1. 726.0 BCC BCC#2
10 ALF 2 1. 1594.0 LIQUID FCC
11 ALF 2 1. 1548.0 LIQUID FCC
12 ALF 2 1. 1499.0 LIQUID FCC
13 ALF 2 1. 1438.0 LIQUID FCC
20 ATIE 2 1. 1413.0 LIQUID FCC
21 ATIE 2 1. 1337.0 LIQUID FCC
22 ATIE 2 1. 1213.0 LIQUID FCC
23 ATIE 2 1. 1100.0 LIQUID BCC
100 AA 2 1. 1573.0 LIQUID
101 AA 2 1. 1573.0 LIQUID
102 AA 2 1. 1573.0 LIQUID
103 AA 2 1. 1573.0 LIQUID
104 AA 2 1. 1573.0 LIQUID
105 AA 2 1. 1573.0 LIQUID
106 AA 2 1. 1573.0 LIQUID
107 AA 2 1. 1573.0 LIQUID
108 AA 2 1. 1573.0 LIQUID
110 AH 2 1. 1773.0 LIQUID
111 AH 2 1. 1773.0 LIQUID
112 AH 2 1. 1773.0 LIQUID
113 AH 2 1. 1773.0 LIQUID
114 AH 2 1. 1773.0 LIQUID
115 AH 2 1. 1773.0 LIQUID
116 AH 2 1. 1773.0 LIQUID
117 AH 2 1. 1773.0 LIQUID
118 AH 2 1. 1773.0 LIQUID
ED_EXP: save
... the command in full is SAVE_WORKSPACES
ED_EXP: ba
... the command in full is BACK
PARROT: opt
... the command in full is OPTIMIZE_VARIABLES
Number of iterations /30/: 30
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 5.15860597E-01

1 1.0010E+00 2 1.0005E+00 3 1.0000E+00 4 1.0000E+00 5 1.0074E+00
6 1.0249E+00 7 1.0142E+00 8 1.0289E+00 9 1.0677E+00

AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 5.16664894E-01

1 1.0011E+00 2 1.0005E+00 3 1.0000E+00 4 1.0000E+00 5 1.0074E+00
6 1.0249E+00 7 1.0142E+00 8 1.0289E+00 9 1.0677E+00

:
:
:

AT THE 15 TH ITERATION WE HAVE THE SUM OF SQUARES 9.39247955E-02

1 1.0066E+00 2 1.0086E+00 3 9.9812E-01 4 9.8393E-01 5 1.0177E+00
6 1.0836E+00 7 1.0240E+00 8 1.0095E+00 9 1.0548E+00

AT THE 16 TH ITERATION WE HAVE THE SUM OF SQUARES 6.73924409E-02

1 1.0093E+00 2 1.0115E+00 3 9.9634E-01 4 9.7778E-01 5 1.0224E+00
6 1.1084E+00 7 1.0281E+00 8 1.0021E+00 9 1.0514E+00

THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 16 iterations

1 1.0093E+00 2 1.0115E+00 3 9.9634E-01 4 9.7778E-01 5 1.0224E+00
6 1.1084E+00 7 1.0281E+00 8 1.0021E+00 9 1.0514E+00

1 -5.7709E-02 2 -9.3404E-03 3 1.4435E-02 4 2.0965E-02 5 -2.5772E-02

6 -5.2196E-02 7 1.9264E-02 8 2.6907E-02 9 1.1431E-02 10 2.7509E-02
11 8.8335E-03 12 1.3391E-02 13 -4.8280E-02 14 2.2178E-02 15 5.2233E-03
16 2.9006E-02 17 2.1915E-02 18 -2.1795E-02 19 -7.8107E-03 20 -4.4451E-03
21 -1.5094E-02 22 -1.0366E-02 23 1.5822E-02 24 2.4683E-02 25 1.5219E-02
26 -1.4822E-02 27 2.0406E-02 28 -1.2809E-02 29 1.5407E-02 30 -9.5946E-03
31 -1.6846E-02 32 2.7408E-02 33 8.6976E-02 34 1.2428E-01 35 1.0162E-01
36 -1.7386E-02 37 7.0520E-02 38 -1.9513E-02 39 1.6094E-02 40 4.5500E-02
41 4.8219E-02 42 4.6251E-02 43 4.1594E-02 44 3.4251E-02 45 2.2219E-02
46 7.5004E-03 47 -1.1906E-02
THE SUM OF SQUARES IS 6.73924409E-02
PARROT: l-r
... the command in full is LIST_RESULT
FULL, CONDENSED OR GRAPHICAL FORMAT: /C/: C
FILE NAME: /SCREEN/:

===================================================
OUTPUT FROM P A R R O T. DATE 2008. 5.27 16:55:16

* SUCCESSFUL OPTIMIZATION. *

NUMBER OF ITERATIONS: 17

== OPTIMIZING CONDITIONS ==

RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

V1 2.03691169E+04 2.01820955E+04 2.01820955E+04 3.02498586E-02
V2 -2.94290453E+01 -2.90936176E+01 -2.90936176E+01 2.30117872E-02
V11 -2.17328114E+04 -2.18127453E+04 -2.18127453E+04 3.47139484E-02
V12 1.52102756E+01 1.55559513E+01 1.55559513E+01 5.38555740E-02
V15 2.42012670E+04 2.36701170E+04 2.36701170E+04 8.60925576E-02
V16 -8.38545757E+00 -7.56542221E+00 -7.56542221E+00 2.83694926E-01
V17 3.08774211E+03 3.00342466E+03 3.00342466E+03 2.37802967E-01
V19 2.20600549E+04 2.20133188E+04 2.20133188E+04 4.87694999E-01
V20 -7.07096183E+00 -6.72498370E+00 -6.72498370E+00 1.27666116E+00

NUMBER OF OPTIMIZING VARIABLES : 9

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 5.15860597E-01 TO 6.73924409E-02
DEGREES OF FREEDOM 38. REDUCED SUM OF SQUARES 1.77348529E-03

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1192. 10. -0.5771 -5.7709E-02
1 W(LIQUID,B)=0.408 0.4078 2.00E-02 -1.8681E-04 -9.3404E-03
1 W(BCC#1,B)=0.13 0.1303 2.00E-02 2.8870E-04 1.4435E-02
2 T=1341 1341. 10. 0.2096 2.0965E-02
2 HTR=3727 3714. 5.00E+02 -12.89 -2.5772E-02
3 T=1049 1048. 10. -0.5220 -5.2196E-02
3 W(LIQUID,A)=0.27 0.2704 2.00E-02 3.8528E-04 1.9264E-02
3 W(BCC#1,A)=9.3E-2 9.3538E-02 2.00E-02 5.3815E-04 2.6907E-02
4 T=1203 1203. 10. 0.1143 1.1431E-02
4 W(LIQUID,A)=0.19 0.1906 2.00E-02 5.5017E-04 2.7509E-02
4 W(BCC#1,A)=6.9E-2 6.9177E-02 2.00E-02 1.7667E-04 8.8335E-03
4 W(FCC,A)=6E-2 6.0268E-02 2.00E-02 2.6783E-04 1.3391E-02
5 T=726 725.5 10. -0.4828 -4.8280E-02
5 X(BCC#1,B)=3.7E-2 3.7444E-02 2.00E-02 4.4356E-04 2.2178E-02
5 X(BCC#2,A)=0.114 0.1141 2.00E-02 1.0447E-04 5.2233E-03
6 X(BCC#1,B)=3.7E-2 3.7580E-02 2.00E-02 5.8011E-04 2.9006E-02
6 X(BCC#2,A)=0.114 0.1144 2.00E-02 4.3830E-04 2.1915E-02
10 W(LIQUID,A)=2E-2 1.9564E-02 2.00E-02 -4.3589E-04 -2.1795E-02
11 W(LIQUID,A)=4.2E-2 4.1844E-02 2.00E-02 -1.5621E-04 -7.8107E-03
12 W(LIQUID,A)=6.5E-2 6.4911E-02 2.00E-02 -8.8903E-05 -4.4451E-03
13 W(LIQUID,A)=9.3E-2 9.2698E-02 2.00E-02 -3.0187E-04 -1.5094E-02
20 W(LIQUID,A)=0.104 0.1038 2.00E-02 -2.0732E-04 -1.0366E-02
20 W(FCC,A)=3.8E-2 3.8316E-02 2.00E-02 3.1644E-04 1.5822E-02
21 W(LIQUID,A)=0.136 0.1365 2.00E-02 4.9366E-04 2.4683E-02
21 W(FCC,A)=4.7E-2 4.7304E-02 2.00E-02 3.0438E-04 1.5219E-02
22 W(LIQUID,A)=0.187 0.1867 2.00E-02 -2.9645E-04 -1.4822E-02
22 W(FCC,A)=5.9E-2 5.9408E-02 2.00E-02 4.0813E-04 2.0406E-02
23 W(LIQUID,A)=0.245 0.2447 2.00E-02 -2.5617E-04 -1.2809E-02
23 W(BCC#1,A)=8.5E-2 8.5308E-02 2.00E-02 3.0814E-04 1.5407E-02
100 ACR(B)=0.94 0.9397 2.85E-02 -2.7309E-04 -9.5946E-03
101 ACR(B)=0.84 0.8395 2.82E-02 -4.7482E-04 -1.6846E-02
102 ACR(B)=0.74 0.7408 2.81E-02 7.6893E-04 2.7408E-02
103 ACR(B)=0.64 0.6424 2.81E-02 2.4411E-03 8.6976E-02
104 ACR(B)=0.54 0.5435 2.82E-02 3.5079E-03 0.1243
105 ACR(B)=0.44 0.4429 2.85E-02 2.9003E-03 0.1016
106 ACR(B)=0.34 0.3395 2.90E-02 -5.0467E-04 -1.7386E-02
107 ACR(B)=0.23 0.2321 2.97E-02 2.0948E-03 7.0520E-02
108 ACR(B)=0.12 0.1194 3.06E-02 -5.9712E-04 -1.9513E-02
110 HMR(LIQUID)=-1964 -1956. 5.00E+02 8.047 1.6094E-02
111 HMR(LIQUID)=-3500 -3477. 5.00E+02 22.75 4.5500E-02
112 HMR(LIQUID)=-4588 -4564. 5.00E+02 24.11 4.8219E-02
113 HMR(LIQUID)=-5239 -5216. 5.00E+02 23.13 4.6251E-02
114 HMR(LIQUID)=-5454 -5433. 5.00E+02 20.80 4.1594E-02
115 HMR(LIQUID)=-5233 -5216. 5.00E+02 17.13 3.4251E-02
116 HMR(LIQUID)=-4575 -4564. 5.00E+02 11.11 2.2219E-02
117 HMR(LIQUID)=-3481 -3477. 5.00E+02 3.750 7.5004E-03
118 HMR(LIQUID)=-1950 -1956. 5.00E+02 -5.953 -1.1906E-02

PARROT:
PARROT: @?<Hit_return_to_continue>
PARROT: @@ Calculate the phase diagram a final time.
PARROT: @@ mac tcex36cpd
PARROT: @@ The following commands are in the file tcex36cpd.TCM
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be runned in PARROT
PARROT: go p-3
... the command in full is GOTO_MODULE
POLY_3: def-com,,,,
... the command in full is DEFINE_COMPONENTS
POLY_3: s-a-v 1 w(b) 0 1,,,,
... the command in full is SET_AXIS_VARIABLE
The condition W(B)=.1234 created
POLY_3: s-a-v 2 t 300 1700,,,,
... the command in full is SET_AXIS_VARIABLE
The condition T=942.2 created
POLY_3: s-c t=500
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
W(B)=0.1234, P=1E5, N=1, T=500
DEGREES OF FREEDOM 0
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: global
Settings for global minimization:
Use global minimization as much as possible /N/: y,,
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 412 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: save tcex36 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 7.140E-01 3.100E+02

BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 7.141E-01 3.000E+02

BCC#1
** BCC#2
Calculated. 14 equilibria

Phase region boundary 3 at: 6.819E-01 7.255E+02

** A2B
BCC#1
** BCC#2

Phase region boundary 4 at: 3.626E-01 7.255E+02

** A2B
BCC#1
Calculated. 15 equilibria

:
:
:

Phase region boundary 39 at: 6.122E-01 1.240E+03

LIQUID
** A2B
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium

Phase region boundary 41 at: 9.927E-01 1.613E+03

LIQUID
** FCC
Calculated. 20 equilibria
Terminating at known equilibrium

Phase region boundary 42 at: 9.927E-01 1.613E+03

LIQUID
** FCC
Calculated 9 equilibria
*** BUFFER SAVED ON FILE: tcex36.POLY3
CPU time for maping 5 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-l d
... the command in full is SET_LABEL_CURVE_OPTION
POST: plot p6.ps
PLOTFILE : /SCREEN/:
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @@ End of commands from tcex36cpd.TCM and back in tcex36b.TCM now
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Add the experimental data
POST: a-e-d y tcex36
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: plot p7.ps
PLOTFILE : /SCREEN/:
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Also calculate the enthalpies in the liquid
POST: ba
... the command in full is BACK
POLY_3: read,,,
... the command in full is READ_WORKSPACES
POLY_3:
POLY_3:
POLY_3: s-a-v 2 none
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-c t=1773
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 412 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: sh hmr
... the command in full is SHOW_VALUE
HMR=13116.476
POLY_3: l-st c
... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
A ENTERED SER
B ENTERED SER
POLY_3: s-r-s a liq * 1e5
... the command in full is SET_REFERENCE_STATE
POLY_3: s-r-s b liq * 1e5
... the command in full is SET_REFERENCE_STATE
POLY_3: save tcex36h y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 0.123400
Global calculation of initial equilibrium ....OK

Phase Region from 0.123400 for:

LIQUID
Global test at 3.23400E-01 .... OK
Global test at 5.73400E-01 .... OK
Global test at 8.23400E-01 .... OK
Global test at 9.53400E-01 .... OK
Global test at 1.00000E+00 .... OK
Terminating at 1.000000
Calculated 51 equilibria

Phase Region from 0.123400 for:

LIQUID
Global test at 8.34000E-02 .... OK
Global test at 3.34000E-02 .... OK
Terminating at 0.250000E-11
Calculated 28 equilibria
*** Buffer saved on file: tcex36h.POLY3
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: s-d-a x x(b)

... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use MOLE_FRACTION B instead of X(B)
POST: s-d-a y hmr(liq)
... the command in full is SET_DIAGRAM_AXIS
POST: a-e-d y tcex36
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 2
POST: plot p8.ps
PLOTFILE : /SCREEN/:
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ We can see the fitting results by the following method
POST: @@ Data points falling on the diagonal line indicates
POST: @@ perfect fitting.
POST: @@
POST: ba
... the command in full is BACK
POLY_3: ba
... the command in full is BACK

PARROT VERSION 5.3

Global minimization used as test only

PARROT: l-result gra tcex36-dia
... the command in full is LIST_RESULT

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

... the command in full is QUICK_EXPERIMENTAL_PLOT

... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: go p-3
No such command, use HELP
POST: read,,
No such command, use HELP
POST: post
No such command, use HELP
POST: q tcex36-dia.exp 1; 1;
... the command in full is QUICK_EXPERIMENTAL_PLOT
POST:
POST:
POST: plot p9.ps
PLOTFILE : /SCREEN/:
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: ba
... the command in full is BACK
PARROT: exit
Are you sure? /NO/: yes
CPU time 36 seconds
T HE R MO-C ALC (2008.05.27:16.54) :
P =1E 5, N=1
1800 1:B C C #1
2:F C C
323
2 3:LIQUID
1600 4:A2B
3 2
1
3
T E MP E R AT UR E _K E LV IN

1400 43
2 3
1200 4 2
211
1000
2
800 1

600

400

200
0 0.2 0.4 0.6 0.8 1.0
MAS S _F R AC T ION B
T HE R MO-C ALC (2008.05.27:16.54) :
P =1E 5, N=1
1800 1:B C C #1
2:B C C #2
454 3:A2B
1600 4:LIQUID
5:F C C
411
1
T E MP E R AT UR E _K E LV IN

1400
3 4
4
1200 1
15
3
1000 1
1
3
800

600 2
1

400

200
0 0.2 0.4 0.6 0.8 1.0
MAS S _F R AC T ION B
T HE R MO-C ALC (2008.05.27:16.55) :
P =1E 5, N=1
1800 1:B C C #1
2:B C C #2
54
5 3:A2B
1600 4:LIQUID
5:F C C
41
14
T E MP E R AT UR E _K E LV IN

1400
3 4

1200 4
1
1
5
3
1000 1
1
3
800

600 2
1

400

200
0 0.2 0.4 0.6 0.8 1.0
MAS S _F R AC T ION B
T HE R MO-C ALC (2008.05.27:16.55) :
P =1E 5, N=1, T =1773;
0

-1

-2
HMR (LIQ)

-3

-4

-5
10 3
-6
0 0.2 0.4 0.6 0.8 1.0
X(B )
T HE R MO-C ALC (2008.05.27:16.55) : F rom P AR R OT optimization
P =1E 5, N=1, T =1773;
4 1: T
2: W(LIQUID,B )
3 3: W(B C C #1,B )
4: HT R
2 5: W(LIQUID,A)
6: W(B C C #1,A)
1 7: W(F C C ,A)
8: X(B C C #1,B )
0 9: X(B C C #2,A)
10: AC R (B )
-1 11: HMR (LIQUID)
12:
-2 13: Zð
¿ DŠ : ìY ð
¿
14: Ú ›

C alculated values
-3 15:
16: DG M
-4 17: inequality
20: others
-5
3
10
-6
-6 -5 -4 -3 -2 -1 0 1 2 3 4
10 3 E xperimental values
37

Calculation
of an isothermal section
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculation of an isothermal section, using command-lines
SYS: @@
SYS: set-log tcex37,,
SYS: go data
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw pkp
... the command in full is SWITCH_DATABASE
Current database: Kaufman Binary Alloys TDB v1

TDB_PKP: def-sys
... the command in full is DEFINE_SYSTEM
ELEMENTS: fe cr ni
FE CR NI
DEFINED
TDB_PKP: l-s c
... the command in full is LIST_SYSTEM
LIQUID:L :CR FE NI:
BCC :CR FE NI:
FCC :CR FE NI:
HCP :CR FE NI:
RHOMBOHEDRAL :CR FE NI:
ALPHA_MN :FE:
BETHA_MN :FE:
SIGMA_CRFE :CR:FE:
FENI3 :FE:NI:
TDB_PKP: rej ph /?
... the command in full is REJECT
To be REJECTED: LIQUID:L No/Quit/* /Yes/: n
To be REJECTED: BCC No/Quit/* /Yes/: n
To be REJECTED: FCC No/Quit/* /Yes/: n
To be REJECTED: HCP No/Quit/* /Yes/: yes
To be REJECTED: RHOMBOHEDRAL No/Quit/* /Yes/: yes
To be REJECTED: ALPHA_MN No/Quit/* /Yes/: yes
To be REJECTED: BETHA_MN No/Quit/* /Yes/: yes
To be REJECTED: SIGMA_CRFE No/Quit/* /Yes/: n
To be REJECTED: FENI3 No/Quit/* /Yes/: n
TDB_PKP: l-s,,
... the command in full is LIST_SYSTEM
LIQUID:L :CR FE NI:
BCC :CR FE NI:
FCC :CR FE NI:
SIGMA_CRFE :CR:FE:
FENI3 :FE:NI:
TDB_PKP: @?<Hit_return_to_continue>
TDB_PKP: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
-OK-
TDB_PKP: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: l-st
... the command in full is LIST_STATUS
Option /CPS/: cps
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
CR ENTERED SER
FE ENTERED SER
NI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
SIGMA_CRFE ENTERED 0.00000000E+00 0.00000000E+00
FENI3 ENTERED 0.00000000E+00 0.00000000E+00
FCC ENTERED 0.00000000E+00 0.00000000E+00
BCC ENTERED 0.00000000E+00 0.00000000E+00
LIQUID ENTERED 0.00000000E+00 0.00000000E+00
*** STATUS FOR ALL SPECIES
CR ENTERED FE ENTERED NI ENTERED
POLY_3: @@ Set conditions for a point inside the diagram
POLY_3: s-c x(cr)=0.2 x(ni)=0.4
... the command in full is SET_CONDITION
POLY_3: s-c t=1673 p=1e5 n=1
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
X(CR)=0.2, X(NI)=0.4, T=1673, P=1E5, N=1
DEGREES OF FREEDOM 0
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 5933 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: PKP

Conditions:
X(CR)=0.2, X(NI)=0.4, T=1673, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 1673.00 K (1399.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.62140E+01
Total Gibbs energy -1.54502E+04, Enthalpy 1.98718E+03, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

CR 2.0000E-01 1.8499E-01 2.7994E-01 -1.7710E+04 SER
FE 4.0000E-01 3.9739E-01 4.0576E-01 -1.2547E+04 SER
NI 4.0000E-01 4.1762E-01 2.8991E-01 -1.7223E+04 SER

FCC Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 5.6214E+01, Volume fraction 0.0000E+00 Mass fractions:
NI 4.17618E-01 FE 3.97389E-01 CR 1.84993E-01
POLY_3: s-a-v
... the command in full is SET_AXIS_VARIABLE
Axis number: /1/: 1
Condition /NONE/: x(ni)
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .025
POLY_3: s-a-v 2
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: x(cr)
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .025
POLY_3: save tcex37 y
... the command in full is SAVE_WORKSPACES
POLY_3:
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9

Organizing start points

Using ADDED start equilibria

Working hard
Generating start point 1
Generating start point 2
ERROR 1611 when calculating equilibrium
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
ERROR 1611 when calculating equilibrium
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Working hard

Phase region boundary 1 at: 8.908E-03 1.694E-02

** BCC
FCC
*** Buffer saved on file: tcex37.POLY3
Calculated 12 equilibria

Phase region boundary 2 at: 8.908E-03 1.694E-02

** BCC
FCC
Calculated. 24 equilibria

Phase region boundary 3 at: 1.087E-01 3.133E-01

** LIQUID
** BCC
FCC

Phase region boundary 4 at: 1.465E-01 2.894E-01

** LIQUID
FCC
Calculated 55 equilibria

:
:
:

Phase region boundary 11 at: 1.594E-01 5.916E-01

** LIQUID
BCC
Calculated. 22 equilibria
Terminating at known equilibrium

Phase region boundary 12 at: 1.594E-01 5.916E-01

** LIQUID
BCC
Calculated 37 equilibria

Phase region boundary 13 at: 2.987E-01 6.929E-01

LIQUID
** BCC
Calculated 20 equilibria

Phase region boundary 14 at: 2.987E-01 6.929E-01

LIQUID
** BCC
Calculated. 42 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: tcex37.POLY3
CPU time for maping 6 seconds
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: @@ Use default axis on the diagram

POST:
POST: set-title example 37a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ By default a diagram is always square. set it triangular,
POST: @@ add tie-lines and set scaling on the axis
POST: s-d-t
... the command in full is SET_DIAGRAM_TYPE
TRIANGULAR DIAGRAM (Y OR N) /N/: y
PLOT 3:RD AXIS (Y OR N) /Y/: y
CLIP ALONG 3:RD AXIS (Y OR N) /Y/: y
POST: s-t-s
... the command in full is SET_TIELINE_STATUS
PLOTTING EVERY TIE-LINE NO /0/: 3
POST: s-sc
... the command in full is SET_SCALING_STATUS
AXIS (X, Y OR Z) : x
AUTOMATIC SCALING (Y OR N) /N/: n
MIN VALUE : 0
MAX VALUE : 1
POST: s-s y n 0 1
... the command in full is SET_SCALING_STATUS
POST: set-title example 37b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ To identify the phases also set labels
POST: @@ To add text in phase regions use a dataplot file
POST: set-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 37c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 7 seconds
THERMO-CALC (2008.05.27:16.55) :example 37a
DATABASE:PKP
T=1673, P=1E5, N=1;
1.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3

MOLE_FRACTION CR
0.2
0.1
0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION NI
THERMO-CALC (2008.05.27:16.55) :example 37b
DATABASE:PKP
T=1673, P=1E5, N=1;

1.0
0.9
0.8

CR
0.7

N
0.6

TIO
C
0.5

A
FR
0.4

E_
0.3

MOL
0.2
0.1
0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION NI
THERMO-CALC (2008.05.27:16.55) :example 37c
DATABASE:PKP
T=1673, P=1E5, N=1;

1.0 1:*BCC FCC

2:*LIQUID FCC
0.9 3:*LIQUID BCC
4:*FCC BCC
0.8 3 5:*BCC LIQUID
35

CR
0.7
35

N
3
0.6

CTIO
0.5

A
FR
0.4 2

_
22

E
0.3

MOL
0.2
0.1
14
1
0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION NI
38

Calculation of the Morral "rose"

GES: rei,,,,,,
... the command in full is REINITIATE
GES:
GES: @@ Enter a phase with just a ternary interaction parameter
GES: e-e a b c
... the command in full is ENTER_ELEMENT
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
GES: a-e-d a fcc 10,,,,,
... the command in full is AMEND_ELEMENT_DATA
GES: a-e-d b fcc 10,,,,,
... the command in full is AMEND_ELEMENT_DATA
GES: a-e-d c fcc 10,,,,,
... the command in full is AMEND_ELEMENT_DATA
GES:
GES:
GES: e-ph fcc,,1 A B C;,,,,,
... the command in full is ENTER_PHASE
GES:
GES:
GES: e-par l(fcc,a,b,c),,50000;,,,,
... the command in full is ENTER_PARAMETER
L(FCC,A,B,C;0)
GES: l-d
... the command in full is LIST_DATA
OUTPUT FILE: /SCREEN/:
OPTIONS?:

1OUTPUT FROM GIBBS ENERGY SYSTEM ON UNIX / KTH DATE 2008- 5-27
FROM DATABASE: User data 2008. 5.27

ALL DATA IN SI UNITS

FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

1 A FCC 1.0000E+01 0.0000E+00 0.0000E+00
2 B FCC 1.0000E+01 1.2220E+03 5.9000E+00
3 C FCC 1.0000E+01 1.0540E+03 5.7400E+00

SPECIES STOICHIOMETRY
1 A A
2 B B
3 C C

FCC
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
CONSTITUENTS: A,B,C

G(FCC,A;0)-G(FCC,A;0) = 0.0
G(FCC,B;0)-G(FCC,B;0) = 0.0
G(FCC,C;0)-G(FCC,C;0) = 0.0
L(FCC,A,B,C;0) = 50000
SYMBOL STATUS VALUE/FUNCTION
1 R 80000000 8.3145100E+00
2 RTLNP 20000000 +R*T*LN(1E-05*P)

GES: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3:
POLY_3: s-c t=600 p=1e5 n=1 x(b)=.3 x(c)=.1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Creating a new composition set FCC#2
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=600, P=1E5, N=1, X(B)=0.3, X(C)=0.1
DEGREES OF FREEDOM 0

Temperature 600.00 K ( 326.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -3.58989E+03, Enthalpy 6.74567E+02, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

A 6.0000E-01 6.0000E-01 5.7356E-01 -2.7732E+03 SER
B 3.0000E-01 3.0000E-01 3.8092E-01 -4.8149E+03 SER
C 1.0000E-01 1.0000E-01 3.8092E-01 -4.8149E+03 SER

FCC#1 Status ENTERED Driving force 0.0000E+00

Moles 8.7781E-01, Mass 8.7781E+00, Volume fraction 0.0000E+00 Mass fractions:
A 6.00000E-01 B 3.32342E-01 C 6.76579E-02

FCC#2 Status ENTERED Driving force 0.0000E+00

Moles 1.2219E-01, Mass 1.2219E+00, Volume fraction 0.0000E+00 Mass fractions:
A 6.00000E-01 C 3.32342E-01 B 6.76579E-02
POLY_3: @?<Hit_return_to_continue>
POLY_3: s-a-v 1 x(b) 0 1 0.01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 x(c) 0 1 0.01
... the command in full is SET_AXIS_VARIABLE
POLY_3:
POLY_3: save tcex38 y
... the command in full is SAVE_WORKSPACES
POLY_3:
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9

Organizing start points

Using ADDED start equilibria

Trying global minimization! 3

Generating start point 1
Generating start point 2
Trying global minimization! 3
Generating start point 3
Generating start point 4
ERROR 1611 when calculating equilibrium
Trying global minimization! 3
Creating a new composition set FCC#3
Generating start point 5
Generating start point 6
Trying global minimization! 3
Generating start point 7
Generating start point 8
ERROR 1611 when calculating equilibrium
Trying global minimization! 3
Generating start point 9
Generating start point 10
Working hard
Trying global minimization! 3
Generating start point 11
Generating start point 12

Phase region boundary 1 at: 2.333E-01 2.333E-01

FCC#1
** FCC#2
*** Buffer saved on file: tcex38.POLY3
Calculated 34 equilibria

Phase region boundary 2 at: 2.333E-01 2.333E-01

FCC#1
** FCC#2
Calculated 11 equilibria

Phase region boundary 3 at: 2.333E-01 2.333E-01

FCC#1
** FCC#2
Calculated. 5 equilibria

Phase region boundary 4 at: 2.699E-01 2.699E-01

FCC#1
** FCC#2
** FCC#3

Phase region boundary 5 at: 4.603E-01 2.699E-01

FCC#1
** FCC#3
Calculated 44 equilibria

Phase region boundary 6 at: 2.699E-01 4.603E-01

FCC#2
** FCC#3
Calculated 55 equilibria

Phase region boundary 7 at: 2.699E-01 2.699E-01

FCC#1
** FCC#2
Calculated 32 equilibria

Phase region boundary 8 at: 6.633E-01 1.683E-01

FCC#1
** FCC#2
Calculated 27 equilibria

Phase region boundary 9 at: 6.633E-01 1.683E-01

FCC#1
** FCC#2
Calculated 33 equilibria

Phase region boundary 10 at: 6.633E-01 1.683E-01

FCC#1
** FCC#2
Calculated. 22 equilibria
Terminating at known equilibrium

Phase region boundary 11 at: 2.333E-01 2.333E-01

** FCC#1
FCC#2
Calculated 36 equilibria
Phase region boundary 12 at: 2.333E-01 2.333E-01
** FCC#1
FCC#2
Calculated 11 equilibria

Phase region boundary 13 at: 2.333E-01 2.333E-01

** FCC#1
FCC#2
Calculated. 5 equilibria
Terminating at known equilibrium

Phase region boundary 14 at: 1.683E-01 6.633E-01

** FCC#1
FCC#3
Calculated 33 equilibria

Phase region boundary 15 at: 1.683E-01 6.633E-01

** FCC#1
FCC#3
Calculated. 22 equilibria
Terminating at known equilibrium

Phase region boundary 16 at: 1.683E-01 6.633E-01

** FCC#1
FCC#3
Calculated 31 equilibria

Phase region boundary 17 at: 2.333E-01 5.333E-01

FCC#1
** FCC#2
Calculated 20 equilibria

Phase region boundary 18 at: 2.333E-01 5.333E-01

FCC#1
** FCC#2
Calculated. 9 equilibria
Terminating at known equilibrium

Phase region boundary 19 at: 2.333E-01 5.333E-01

FCC#1
** FCC#2
Calculated 44 equilibria

Phase region boundary 20 at: 6.633E-01 1.683E-01

FCC#1
** FCC#2
Calculated 25 equilibria

Phase region boundary 21 at: 6.633E-01 1.683E-01

FCC#1
** FCC#2
Calculated 33 equilibria

Phase region boundary 22 at: 6.633E-01 1.683E-01

FCC#1
** FCC#2
Calculated. 22 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: tcex38.POLY3
CPU time for maping 9 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: @#1Plotformat
POST:
POST: s-p-f ##1,,,,,,,
POST:
POST: s-d-a x m-f b
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y m-f c
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-ty y,,,,
... the command in full is SET_DIAGRAM_TYPE
POST: s-s x n 0 1
... the command in full is SET_SCALING_STATUS
POST: s-s y n 0 1
... the command in full is SET_SCALING_STATUS
POST: s-t-s 10
... the command in full is SET_TIELINE_STATUS
POST: set-title example 38a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
The composition set FCC#4 created from the store file
POST:
POST: @?<Hit_return_to_continue>
POST: back
POLY_3: read,,
... the command in full is READ_WORKSPACES
POLY_3:
POLY_3: @@ We will calculate at a higher temperature
POLY_3: @@ with a stable phase in the middle.
POLY_3: s-c t=696
... the command in full is SET_CONDITION
POLY_3: s-c x(b)=.44 x(c)=.28
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Creating a new composition set FCC#3
Calculated POLY solution 0 s, total time 0 s
POLY_3:
POLY_3: save tcex38b y
... the command in full is SAVE_WORKSPACES
POLY_3:
POLY_3:
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9

Organizing start points

Using ADDED start equilibria

Working hard
Trying global minimization! 3
Generating start point 1
Generating start point 2
ERROR 1611 when calculating equilibrium
Trying global minimization! 3
Generating start point 3
Generating start point 4
ERROR 1611 when calculating equilibrium
Trying global minimization! 3
Generating start point 5
Generating start point 6

ERROR: SUM{Mu(i)*x(i)}-G.GT.EPS Aborting TEST 1.21971046E-07

Generating start point 7

Generating start point 8

Phase region boundary 1 at: 9.900E-01 1.000E-02

FCC#1
** FCC#3

Phase region boundary 2 at: 9.900E-01 1.000E-02

FCC#1
** FCC#3

+++++
++++
+++
++
+

Phase region boundary 3 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated 34 equilibria

Phase region boundary 4 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated 6 equilibria

Phase region boundary 5 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated 6 equilibria

Phase region boundary 6 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated 6 equilibria

Phase region boundary 7 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated 6 equilibria

Phase region boundary 8 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated 6 equilibria

Phase region boundary 9 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated. 6 equilibria

Phase region boundary 10 at: 2.998E-01 2.998E-01

FCC#1
** FCC#2
** FCC#3

Phase region boundary 11 at: 3.618E-01 2.650E-01

FCC#1
** FCC#3
Calculated 8 equilibria

Phase region boundary 12 at: 3.618E-01 2.650E-01

FCC#1
** FCC#3
Calculated. 6 equilibria

Phase region boundary 13 at: 3.732E-01 2.650E-01

FCC#1
** FCC#2
** FCC#3

Phase region boundary 14 at: 4.004E-01 2.998E-01

FCC#1
** FCC#2
Calculated 34 equilibria

Phase region boundary 15 at: 3.732E-01 3.618E-01

** FCC#2
FCC#3
Calculated 4 equilibria
Phase region boundary 16 at: 3.732E-01 3.618E-01
** FCC#2
FCC#3
Calculated. 3 equilibria

Phase region boundary 17 at: 3.618E-01 3.732E-01

** FCC#1
** FCC#2
FCC#3

Phase region boundary 18 at: 2.650E-01 3.732E-01

** FCC#1
FCC#3
Calculated 9 equilibria

Phase region boundary 19 at: 2.650E-01 3.732E-01

** FCC#1
FCC#3
Calculated. 7 equilibria
Terminating at known equilibrium

Phase region boundary 20 at: 2.998E-01 4.004E-01

** FCC#1
FCC#2
Calculated 37 equilibria

Phase region boundary 21 at: 2.998E-01 2.998E-01

FCC#1
** FCC#2
Calculated 35 equilibria

Phase region boundary 22 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated 26 equilibria

Phase region boundary 23 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated 6 equilibria

Phase region boundary 24 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated 8 equilibria

Phase region boundary 25 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated 6 equilibria

Phase region boundary 26 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated 6 equilibria

Phase region boundary 27 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated 6 equilibria

Phase region boundary 28 at: 2.683E-01 2.683E-01

FCC#1
** FCC#2
Calculated. 6 equilibria
Terminating at known equilibrium

Phase region boundary 29 at: 2.683E-01 4.633E-01

FCC#1
** FCC#2
Calculated 9 equilibria

Phase region boundary 30 at: 2.683E-01 4.633E-01

FCC#1
** FCC#2
Calculated 9 equilibria

Phase region boundary 31 at: 2.683E-01 4.633E-01

FCC#1
** FCC#2
Calculated 9 equilibria

Phase region boundary 32 at: 2.683E-01 4.633E-01

FCC#1
** FCC#2
Calculated 9 equilibria

Phase region boundary 33 at: 2.683E-01 4.633E-01

FCC#1
** FCC#2
Calculated 9 equilibria

Phase region boundary 34 at: 2.683E-01 4.633E-01

FCC#1
** FCC#2
Calculated. 9 equilibria
Terminating at known equilibrium

Phase region boundary 35 at: 2.683E-01 4.633E-01

FCC#1
** FCC#2
Calculated 34 equilibria
*** BUFFER SAVED ON FILE: tcex38b.POLY3
CPU time for maping 9 seconds
POLY_3:
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-p-f ##1,,,,,,,

POST:
POST:
POST: set-title example 38b
POST: s-d-ty y,,,,
... the command in full is SET_DIAGRAM_TYPE
POST: s-s x n 0 1
... the command in full is SET_SCALING_STATUS
POST: s-s y n 0 1
... the command in full is SET_SCALING_STATUS
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST:
POST: back
POLY_3: @@ ============================================
POLY_3: @@ Now a quaternary!
POLY_3: @@
POLY_3: @@ Square rose by John Morral
POLY_3: @@
POLY_3: go g
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM version 5.2
GES: rei,,,,,
... the command in full is REINITIATE
GES: e-e a b c d
... the command in full is ENTER_ELEMENT
GES: a-e-d a liq 10,,,,
... the command in full is AMEND_ELEMENT_DATA
GES: a-e-d b liq 10,,,,,
... the command in full is AMEND_ELEMENT_DATA
GES: a-e-d c liq 10,,,,,
... the command in full is AMEND_ELEMENT_DATA
GES: a-e-d d liq 10,,,,,
... the command in full is AMEND_ELEMENT_DATA
GES: e-ph liquid
... the command in full is ENTER_PHASE
TYPE CODE:
NUMBER OF SUBLATTICES /1/: 1
NAME OF CONSTITUENT: A B C D
NAME OF CONSTITUENT:
WILL YOU ADD CONSTITUENTS LATER /NO/: NO
DO YOU WANT A LIST OF POSSIBLE PARAMETERS /NO/: NO
GES: e-par g(liq,a,b,c,d)
... the command in full is ENTER_PARAMETER
G(LIQUID,A,B,C,D;0)
LOW TEMPERATURE LIMIT /298.15/: 298.15
FUNCTION: 100000
&
HIGH TEMPERATURE LIMIT /6000/: 6000
ANY MORE RANGES /N/: N
GES:
GES: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: rei,,,,
... the command in full is REINITIATE_MODULE
POLY_3: s-c t=170 p=1e5 n=1 x(d)=.25 x(a)=.3 x(a)+x(c)=.5
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=170, P=1E5, N=1, X(D)=0.25, X(A)=0.3, X(A)+X(C)=0.5
DEGREES OF FREEDOM 0
POLY_3:
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 1819 grid points in 0 s
Creating a new composition set LIQUID#2
32 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VXCS
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=170, P=1E5, N=1, X(D)=0.25, X(A)=0.3, X(A)+X(C)=0.5
DEGREES OF FREEDOM 0

Temperature 170.00 K (-103.15 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -1.58399E+03, Enthalpy 2.18612E+02, Volume 0.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

A 3.0000E-01 3.0000E-01 3.1587E-01 -1.6289E+03 SER
B 2.5000E-01 2.5000E-01 2.9182E-01 -1.7409E+03 SER
C 2.0000E-01 2.0000E-01 3.5423E-01 -1.4669E+03 SER
D 2.5000E-01 2.5000E-01 3.5423E-01 -1.4669E+03 SER

LIQUID#1 Status ENTERED Driving force 0.0000E+00

Moles 5.8530E-01, Mass 5.8530E+00, Volume fraction 0.0000E+00 Mole fractions:
D 3.71549E-01 A 3.00000E-01 B 2.50000E-01 C 7.84507E-02

LIQUID#2 Status ENTERED Driving force 0.0000E+00

Moles 4.1470E-01, Mass 4.1470E+00, Volume fraction 0.0000E+00 Mole fractions:
C 3.71549E-01 A 3.00000E-01 B 2.50000E-01 D 7.84507E-02
POLY_3: s-a-v 1 x(a)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: .5
Increment /.0125/: .01
POLY_3: s-a-v 2 x(d)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: .5
Increment /.0125/: .01
POLY_3:
POLY_3: add +1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: save tcex38c y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Tie-lines not in the plane of calculation

Generating start point 1
Generating start point 2

Phase region boundary 1 at: 4.478E-01 2.500E-01

LIQUID#1
** LIQUID#2
Creating a new composition set LIQUID#3
Calculated 45 equilibria

Phase region boundary 2 at: 4.478E-01 2.500E-01

LIQUID#1
** LIQUID#2
Calculated. 41 equilibria

Phase region boundary 3 at: 2.500E-01 5.217E-02

LIQUID#1
** LIQUID#2
** LIQUID#3

Phase region boundary 4 at: 2.500E-01 5.217E-02

LIQUID#1
** LIQUID#2
LIQUID#3
Creating a new composition set LIQUID#4
Calculated 31 equilibria

Phase region boundary 5 at: 2.500E-01 5.217E-02

LIQUID#1
** LIQUID#2
LIQUID#3
Calculated. 15 equilibria

Phase region boundary 6 at: 1.816E-01 1.816E-01

LIQUID#1
** LIQUID#2
LIQUID#3
** LIQUID#4

Phase region boundary 7 at: 3.184E-01 1.816E-01

LIQUID#1
LIQUID#2
** LIQUID#3
Calculated. 15 equilibria
Terminating at known equilibrium

Phase region boundary 8 at: 3.184E-01 1.816E-01

LIQUID#1
LIQUID#2
** LIQUID#4
Calculated. 14 equilibria

Phase region boundary 9 at: 4.478E-01 2.500E-01

** LIQUID#1
LIQUID#2
** LIQUID#4

Phase region boundary 10 at: 4.478E-01 2.500E-01

LIQUID#2
** LIQUID#4
Calculated. 43 equilibria

Phase region boundary 11 at: 2.500E-01 4.478E-01

LIQUID#2
** LIQUID#3
** LIQUID#4

Phase region boundary 12 at: 2.500E-01 4.478E-01

LIQUID#2
LIQUID#3
** LIQUID#4
Calculated 20 equilibria

Phase region boundary 13 at: 2.500E-01 4.478E-01

LIQUID#2
LIQUID#3
** LIQUID#4
Calculated. 15 equilibria
Terminating at known equilibrium

Phase region boundary 14 at: 2.500E-01 4.478E-01

LIQUID#2
** LIQUID#3
Calculated. 41 equilibria

Phase region boundary 15 at: 5.217E-02 2.500E-01

LIQUID#2
** LIQUID#3
** LIQUID#4

Phase region boundary 16 at: 5.217E-02 2.500E-01

LIQUID#2
** LIQUID#3
LIQUID#4
Calculated 20 equilibria

Phase region boundary 17 at: 5.217E-02 2.500E-01

LIQUID#2
** LIQUID#3
LIQUID#4
Calculated. 15 equilibria
Terminating at known equilibrium

Phase region boundary 18 at: 5.217E-02 2.500E-01

LIQUID#2
** LIQUID#4
Calculated. 41 equilibria
Terminating at known equilibrium

Phase region boundary 19 at: 5.217E-02 2.500E-01

LIQUID#2
LIQUID#3
** LIQUID#4
Calculated. 15 equilibria
Terminating at known equilibrium

Phase region boundary 20 at: 2.500E-01 4.478E-01

LIQUID#2
** LIQUID#3
LIQUID#4
Calculated 20 equilibria

Phase region boundary 21 at: 2.500E-01 4.478E-01

LIQUID#2
** LIQUID#3
LIQUID#4
Calculated. 15 equilibria
Terminating at known equilibrium

Phase region boundary 22 at: 4.478E-01 2.500E-01

** LIQUID#1
LIQUID#2
Calculated. 43 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 4.478E-01 2.500E-01
** LIQUID#1
LIQUID#2
LIQUID#4
Calculated. 15 equilibria
Terminating at known equilibrium

Phase region boundary 24 at: 4.478E-01 2.500E-01

LIQUID#1
** LIQUID#2
Calculated 6 equilibria

Phase region boundary 25 at: 4.478E-01 2.500E-01

LIQUID#1
** LIQUID#2
Calculated 2 equilibria

Phase region boundary 26 at: 4.478E-01 2.500E-01

LIQUID#1
** LIQUID#2
Calculated 2 equilibria

Phase region boundary 27 at: 4.478E-01 2.500E-01

LIQUID#1
** LIQUID#2
Calculated 2 equilibria

Phase region boundary 28 at: 4.478E-01 2.500E-01

LIQUID#1
** LIQUID#2
Calculated 2 equilibria

Phase region boundary 29 at: 4.478E-01 2.500E-01

LIQUID#1
** LIQUID#2
Calculated 2 equilibria
Calculated 2 equilibria
*** BUFFER SAVED ON FILE: tcex38c.POLY3
CPU time for maping 7 seconds
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-p-f ##1,,,,,,,

POST:
POST:
POST: set-title example 38c
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
The composition set LIQUID#5 created from the store file
POST:
POST: @?<Hit_return_to_continue>
CPU time 26 seconds
THERMO-CALC (2008.05.27:16.56) :example 38a
DATABASE:User data 2008. 5.27
T=600, P=1E5, N=1;

1.0
0.9
0.8

C
0.7

ON
I
0.6

T
AC
0.5

FR
0.4

LE_
O
0.3

M
0.2
0.1
0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION B
THERMO-CALC (2008.05.27:16.56) :example 38b
DATABASE:User data 2008. 5.27
T=696, P=1E5, N=1;

1.0
0.9
0.8

C
0.7

ON
I
0.6

T
AC
0.5

FR
0.4

LE_
O
0.3

M
0.2
0.1
0
0 0.2 0.4 0.6 0.8 1.0
MOLE_FRACTION B
THERMO-CALC (2008.05.27:16.56) :example 38c
DATABASE:User data 2008. 5.27
T=170, P=1E5, N=1, X(A)+X(C)=0.5;
0.50
0.45
0.40
0.35
0.30
0.25
0.20
0.15

MOLE_FRACTION D
0.10
0.05
0
0 0.1 0.2 0.3 0.4 0.5
MOLE_FRACTION A
39

Calculation
of the reversible Carnot cycle
of a heat engine
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ The Calculation of the Reversible Carnot Cycle of Heat Engine
SYS: @@
SYS: @@
SYS: @@ The Reversible Carnot cycles are usually drawn schematically in lectures
SYS: @@ or text books and rarely understood by students. But by making use of
SYS: @@ a thermodynamic software system like Thermo-Calc and realistic data it
SYS: @@ is possible to calculate a reversible Carnot cycle of a heat engine
SYS: @@ and to relate it to different thermodynamic quantities.
SYS: @@ Some particular cases will be calculated and graphicaly presented in this
SYS: @@ example.
SYS: @@
SYS: @@
SYS: @@ One application of the Second Law is to the efficiencies of heat
SYS: @@ engines, pumps and refrigerators.
SYS: @@ Whenever there exists a difference of temperature, work can be
SYS: @@ produced - the principle of heat engines. The Gibbs energy also
SYS: @@ enables us to predict the maximum work that a process may achive.
SYS: @@
SYS: @@
SYS: @@ To illustrate how Thermo-Calc calculates the reversible Carnot cycle we
SYS: @@ will consider one mole of an ideal gas with two ficticious species A
SYS: @@ and A2.
SYS: set-log ex39,,,
SYS:
SYS: go g
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM version 5.2
First version released 1-Jan-78, last update 20-Nov-2007

GES: rei,,,,,
... the command in full is REINITIATE
GES: e-e a
... the command in full is ENTER_ELEMENT
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
GES: a-e-d a gas 10,,,,
... the command in full is AMEND_ELEMENT_DATA
GES: e-sp A2 A2
... the command in full is ENTER_SPECIES
GES: e-ph gas g 1 A A2; N N
... the command in full is ENTER_PHASE
GES: @@ The Gibbs free energy for these specie could be described by
GES: @@ the general formula: Gm= a +bT + cTlnT + dT2 +...+ RTln(P)
GES: @@
GES: @@ In order to calculate the Carnot cycle one has to give some numerical
GES: @@ values to the a, b, c, etc. constants of the Gm expression.
GES: @@ It is important to understand that the coefficients cannot be
GES: @@ chosen arbirarily, for example c should be negative as the heat capacity
GES: @@ at constant pressure, Cp = - T d2G/dT2 and thus Cp=-c-2dT must always be >0
GES: @@
GES: e-par g(gas,a) 298.15 6960-51*T-17*T*LN(T)+R*T*LN(1e-05*P);,,,,
... the command in full is ENTER_PARAMETER
G(GAS,A;0)-G(GAS,A;0)
GES: e-par g(gas,a2) 298.15 130670-38*T-17*T*LN(T)+R*T*LN(1e-05*P);,,,,
... the command in full is ENTER_PARAMETER
G(GAS,A2;0)- 2 G(GAS,A;0)
GES: l-d,,,,
... the command in full is LIST_DATA

1OUTPUT FROM GIBBS ENERGY SYSTEM ON UNIX / KTH DATE 2008- 5-27
FROM DATABASE: User data 2008. 5.27
ALL DATA IN SI UNITS
FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

1 A GAS 1.0000E+01 0.0000E+00 0.0000E+00

SPECIES STOICHIOMETRY
1 A A
2 A2 A2

GAS
CONSTITUENTS: A,A2

G(GAS,A;0)-G(GAS,A;0) = +6960-51*T-17*T*LN(T)+R*T*LN(1E-05*P)
G(GAS,A2;0)- 2 G(GAS,A;0) = +130670-38*T-17*T*LN(T)+R*T*LN(1E-05*P)

SYMBOL STATUS VALUE/FUNCTION

1 R 80000000 8.3145100E+00
2 RTLNP 20000000 +R*T*LN(1E-05*P)

GES: @?<Hit_return_to_continue>
GES: @@
GES: @@ The Carnot cycle diagram gives the pressure and volume for the
GES: @@ working media of a heat engine that operates between two temperatures
GES: @@ T1 and T2, T1>T2.
GES: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: @@ The Carnot cycle will be calculated for T1=500 K (the temperature
POLY_3: @@ of the hot reservoire) and T2=400 K (the temperature of the cold
POLY_3: @@ reservoire)
POLY_3: ent var t1=500;
... the command in full is ENTER_SYMBOL
POLY_3: ent var t2=400;
... the command in full is ENTER_SYMBOL
POLY_3: @@
POLY_3: @@ A Carnot cycle consists of four reversible stages:
POLY_3: @@
POLY_3: @@ Stage 1. Isothermal expansion at T1; the entropy change of the system is
POLY_3: @@ Q1/T1, where Q1 is the heat taken from the hot reservoire.
POLY_3: @@
POLY_3: @@
POLY_3: s-c t=t1 p=1e7 n=1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 137 grid points in 0 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: xn
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=T1, P=1E7, N=1
DEGREES OF FREEDOM 0

Temperature 500.00 K ( 226.85 C), Pressure 1.000000E+07

Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -5.22193E+04, Enthalpy 1.54600E+04, Volume 4.15725E-04

Component Moles M-Fraction Activity Potential Ref.stat

A 1.0000E+00 1.0000E+00 3.5061E-06 -5.2219E+04 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 1.0000E+01, Volume fraction 1.0000E+00 Mole fractions:
A 1.00000E+00
Constitution:
A 1.00000E+00 A2 8.75433E-20
POLY_3: @?<Hit_return_to_continue>
POLY_3: @@ Set volume to 1 m3
POLY_3: s-c v
... the command in full is SET_CONDITION
Value /4.157255E-04/: 1
POLY_3: s-c n
... the command in full is SET_CONDITION
Value /1/: none
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
6 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=T1, P=1E7, V=1
DEGREES OF FREEDOM 0

Temperature 500.00 K ( 226.85 C), Pressure 1.000000E+07

Number of moles of components 2.40543E+03, Mass in grams 2.40543E+04
Total Gibbs energy -1.25610E+08, Enthalpy 3.71880E+07, Volume 1.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

A 2.4054E+03 1.0000E+00 3.5061E-06 -5.2219E+04 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 2.4054E+03, Mass 2.4054E+04, Volume fraction 1.0000E+00 Mole fractions:
A 1.00000E+00
Constitution:
A 1.00000E+00 A2 8.75433E-20
POLY_3: s-c n
... the command in full is SET_CONDITION
Value /2405.433393/:
POLY_3: s-c p
... the command in full is SET_CONDITION
Value /10000000/: none
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
6 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=T1, N=2405.43, V=1
DEGREES OF FREEDOM 0

Temperature 500.00 K ( 226.85 C), Pressure 1.000000E+07

Number of moles of components 2.40543E+03, Mass in grams 2.40543E+04
Total Gibbs energy -1.25610E+08, Enthalpy 3.71880E+07, Volume 1.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

A 2.4054E+03 1.0000E+00 3.5061E-06 -5.2219E+04 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 2.4054E+03, Mass 2.4054E+04, Volume fraction 1.0000E+00 Mole fractions:
A 1.00000E+00
Constitution:
A 1.00000E+00 A2 8.75433E-20
POLY_3: enter var ha=h;
... the command in full is ENTER_SYMBOL
POLY_3: enter var sa=s;
... the command in full is ENTER_SYMBOL
POLY_3: s-c s
... the command in full is SET_CONDITION
Value /325596.1064/: sa
POLY_3: s-c v=none
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
6 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=T1, N=2405.43, S=SA
DEGREES OF FREEDOM 0

Temperature 500.00 K ( 226.85 C), Pressure 1.000000E+07

Number of moles of components 2.40543E+03, Mass in grams 2.40543E+04
Total Gibbs energy -1.25610E+08, Enthalpy 3.71880E+07, Volume 1.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

A 2.4054E+03 1.0000E+00 3.5061E-06 -5.2219E+04 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 2.4054E+03, Mass 2.4054E+04, Volume fraction 1.0000E+00 Mole fractions:
A 1.00000E+00
Constitution:
A 1.00000E+00 A2 8.75433E-20
POLY_3: @?<Hit_return_to_continue>
POLY_3: show t,p,v,g,n,h,s
... the command in full is SHOW_VALUE
T=500
P=1E7
V=1.
G=-1.2561005E8
N=2405.4334
H=3.7188E7
S=325596.11
POLY_3: @?<Hit_return_to_continue>
POLY_3: ent var ga=g;
... the command in full is ENTER_SYMBOL
POLY_3: ent var pa=p;
... the command in full is ENTER_SYMBOL
POLY_3: ent var va=v;
... the command in full is ENTER_SYMBOL
POLY_3: @@
POLY_3: @@
POLY_3: save tcex39a y
... the command in full is SAVE_WORKSPACES
POLY_3: s-c t=500
... the command in full is SET_CONDITION
POLY_3: s-c s=204200
... the command in full is SET_CONDITION
POLY_3: s-a-v 1 s 204000 205000,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 137 grid points in 0 s
18 ITS, CPU TIME USED 0 SECONDS
POLY_3: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 204200.
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 204200. for:

GAS
Global test at 2.04400E+05 .... OK
Global test at 2.04650E+05 .... OK
Global test at 2.04900E+05 .... OK
Terminating at 205000.
Calculated 35 equilibria
Phase Region from 204200. for:
GAS
Global test at 2.04000E+05 .... OK
Terminating at 204000.
Calculated 11 equilibria
*** Buffer saved on file: tcex39a.POLY3
POLY_3: @@
POLY_3: @@
POLY_3: @@ Stage 2. Adiabatic expansion. No heat leaves the system, so the
POLY_3: @@ change in its entropy is zero. In the course of this expansion the
POLY_3: @@ temperature falls from T1 to T2, the temperature of cold reservoire.
POLY_3: @@
POLY_3: s-c s=205000
... the command in full is SET_CONDITION
POLY_3: s-c t=450
... the command in full is SET_CONDITION
POLY_3: s-a-v 1 t 400 500,,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 137 grid points in 0 s
12 ITS, CPU TIME USED 0 SECONDS
POLY_3: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 450.000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 450.000 for:

GAS
Global test at 4.70000E+02 .... OK
Global test at 4.95000E+02 .... OK
Terminating at 500.000
Calculated 23 equilibria

Phase Region from 450.000 for:

GAS
Global test at 4.30000E+02 .... OK
Global test at 4.05000E+02 .... OK
Terminating at 400.000
Calculated 23 equilibria
*** Buffer saved on file: tcex39a.POLY3
POLY_3: @@
POLY_3: @@ Stage 3. Isothermal compresion at T2. The heat Q2 is released to the
POLY_3: @@ cold reservoire, so the change in entropy of the system is -Q2/T2.
POLY_3: @@
POLY_3: s-c t=400
... the command in full is SET_CONDITION
POLY_3: s-c s=204200
... the command in full is SET_CONDITION
POLY_3: s-a-v 1 s 204000 205000,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 137 grid points in 0 s
8 ITS, CPU TIME USED 0 SECONDS
POLY_3: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 204200.
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 204200. for:

GAS
Global test at 2.04400E+05 .... OK
Global test at 2.04650E+05 .... OK
Global test at 2.04900E+05 .... OK
Terminating at 205000.
Calculated 35 equilibria

Phase Region from 204200. for:

GAS
Global test at 2.04000E+05 .... OK
Terminating at 204000.
Calculated 11 equilibria
*** Buffer saved on file: tcex39a.POLY3
POLY_3: @@
POLY_3: @@
POLY_3: @@ Stage 4. Adiabatic compression. No heat enters the system, so the change
POLY_3: @@ in entropy is zero. The temperature rises from T2 to T1.
POLY_3: @@
POLY_3: @@
POLY_3: s-c s=204000
... the command in full is SET_CONDITION
POLY_3: s-c t=450
... the command in full is SET_CONDITION
POLY_3: s-a-v 1 t 400 500,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 137 grid points in 0 s
10 ITS, CPU TIME USED 0 SECONDS
POLY_3: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 450.000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 450.000 for:

GAS
Global test at 4.70000E+02 .... OK
Global test at 4.95000E+02 .... OK
Terminating at 500.000
Calculated 23 equilibria

Phase Region from 450.000 for:

GAS
Global test at 4.30000E+02 .... OK
Global test at 4.05000E+02 .... OK
Terminating at 400.000
Calculated 23 equilibria
*** Buffer saved on file: tcex39a.POLY3
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: @#1Plotformat
POST:
POST: s-p-f ##1,,,,,,,,,,,,
POST:
POST: s-d-a x v
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y p
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ The efficiency E of an engine which uses a Carnot cycle is:
POST: @@
POST: @@ E=work performed/heat absorbed = W/Q1
POST: @@ If one plots the entropy versus temperature, one can calculate the
POST: @@ work performed just by calculating the area of the surface
POST: @@ depicted by the two squares and by making the difference between them.
POST: @@
POST: s-d-a x s
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t
... the command in full is SET_DIAGRAM_AXIS
POST: s-s y n 0 600
... the command in full is SET_SCALING_STATUS
POST: s-s x n 203500 205500
... the command in full is SET_SCALING_STATUS
POST: set-title example 39b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@
POST: @@
POST: @@ The influence of the value of the temperature T1 (the temperature of the
POST: @@ hot reservoire) on the efficency of the Carnot cycle is important.
POST: @@ Therefor we will make an other calculation for T1=800 K and compare with
POST: @@ the one for T1=500 K (example 39a and b). T2=400 K in both cases.
POST: ba
... the command in full is BACK
POLY_3: read,,,
... the command in full is READ_WORKSPACES
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=T1, N=2405.43, S=SA
DEGREES OF FREEDOM 0
POLY_3: s-c s=none
... the command in full is SET_CONDITION
POLY_3: s-c t=800 p=1e7 n=1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 137 grid points in 0 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VXNS/: xn
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=800, P=1E7, N=1
DEGREES OF FREEDOM 0

Temperature 800.00 K ( 526.85 C), Pressure 1.000000E+07

Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -9.41189E+04, Enthalpy 2.05600E+04, Volume 6.65161E-04

Component Moles M-Fraction Activity Potential Ref.stat

A 1.0000E+00 1.0000E+00 7.1585E-07 -9.4119E+04 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 1.0000E+01, Volume fraction 1.0000E+00 Mole fractions:
A 1.00000E+00
Constitution:
A 1.00000E+00 A2 1.27812E-15
POLY_3: @@ Set volume to 1 m3
POLY_3: s-c v
... the command in full is SET_CONDITION
Value /6.651608E-04/: 1
POLY_3: s-c n
... the command in full is SET_CONDITION
Value /1/: none
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
7 ITS, CPU TIME USED 0 SECONDS
POLY_3: s-c n
... the command in full is SET_CONDITION
Value /1503.395871/:
POLY_3: s-c p
... the command in full is SET_CONDITION
Value /10000000/: none
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 137 grid points in 0 s
6 ITS, CPU TIME USED 0 SECONDS
POLY_3: enter var ha=h;
... the command in full is ENTER_SYMBOL
POLY_3: enter var sa=s;
... the command in full is ENTER_SYMBOL
POLY_3: s-c s
... the command in full is SET_CONDITION
Value /215509.7923/: sa
POLY_3: s-c v=none
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
6 ITS, CPU TIME USED 0 SECONDS
POLY_3: show t,p,v,g,n,h,s
... the command in full is SHOW_VALUE
T=800
P=1E7
V=1.
G=-1.4149801E8
N=1503.3959
H=3.0909819E7
S=215509.79
POLY_3: @?<Hit_return_to_continue>
POLY_3: save tcex39b y
... the command in full is SAVE_WORKSPACES
POLY_3: s-c s=272000
... the command in full is SET_CONDITION
POLY_3: s-a-v 1 s 270200 276200,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 137 grid points in 0 s
55 ITS, CPU TIME USED 0 SECONDS
POLY_3: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 272000.
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 272000. for:

GAS
Global test at 2.73200E+05 .... OK
Global test at 2.74700E+05 .... OK
Global test at 2.76200E+05 .... OK
Terminating at 276200.
Calculated 31 equilibria

Phase Region from 272000. for:

GAS
Global test at 2.70800E+05 .... OK
Terminating at 270200.
Calculated 15 equilibria
*** Buffer saved on file: tcex39b.POLY3
POLY_3: s-c s=276200
... the command in full is SET_CONDITION
POLY_3: s-c t=750
... the command in full is SET_CONDITION
POLY_3: s-a-v 1 t 400 800,,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 137 grid points in 0 s
14 ITS, CPU TIME USED 0 SECONDS
POLY_3: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 750.000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 750.000 for:

GAS
Terminating at 800.000
Calculated 8 equilibria

Phase Region from 750.000 for:

GAS
Global test at 6.70000E+02 .... OK
Global test at 5.70000E+02 .... OK
Global test at 4.70000E+02 .... OK
Terminating at 400.000
Calculated 38 equilibria
*** Buffer saved on file: tcex39b.POLY3
POLY_3: s-c t=400
... the command in full is SET_CONDITION
POLY_3: s-c s=270250
... the command in full is SET_CONDITION
POLY_3: s-a-v 1 s 270200 276200,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 137 grid points in 0 s
9 ITS, CPU TIME USED 0 SECONDS
POLY_3: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 270250.
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 270250. for:

GAS
Global test at 2.71450E+05 .... OK
Global test at 2.72950E+05 .... OK
Global test at 2.74450E+05 .... OK
Global test at 2.75950E+05 .... OK
Terminating at 276200.
Calculated 43 equilibria

Phase Region from 270250. for:

GAS
Terminating at 270200.
Calculated 4 equilibria
*** Buffer saved on file: tcex39b.POLY3
POLY_3: s-c s=270200
... the command in full is SET_CONDITION
POLY_3: s-c t=750
... the command in full is SET_CONDITION
POLY_3: s-a-v 1 t 400 800,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 137 grid points in 0 s
24 ITS, CPU TIME USED 0 SECONDS
POLY_3: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 750.000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 750.000 for:

GAS
Terminating at 800.000
Calculated 8 equilibria

Phase Region from 750.000 for:

POST: s-p-f ##1,,,,,,,,,

POST:
POST: s-d-a x v
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y p
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-d-a x s
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t
... the command in full is SET_DIAGRAM_AXIS
POST: s-s x n 269000 276100
... the command in full is SET_SCALING_STATUS
POST: s-s y n 0 1000
... the command in full is SET_SCALING_STATUS
POST: set-title example 39d
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ The efficiency for high value of T1 temperature is almost double compared
POST: @@ with that one for low value of T1 temperature (compare example 39b with
POST: @@ example 39d).
POST: @@
POST: @@ Now we will calculate the Carnot cycle for some real systems. The most
POST: @@ well known engine is the steam engine.
POST: @@
POST: @@ The Carnot cycle for steam engine
POST: @@
POST: ba
... the command in full is BACK
POLY_3: go d
... the command in full is GOTO_MODULE
TDB_TCFE6: rej sys
... the command in full is REJECT
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
TDB_TCFE6: sw psub
... the command in full is SWITCH_DATABASE
Current database: TCS Public Pure Substances TDB v1
VA DEFINED
TDB_PSUB: def-sp h2o1
... the command in full is DEFINE_SPECIES
H2O1 DEFINED
TDB_PSUB: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/: CONSTITUENTS
GAS:G :H2O1:
> Gaseous Mixture, using the ideal gas model
H2O_L :H2O1:
TDB_PSUB: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’TCS public data set for gaseous species, stoichiometric solids and
liquids in the Cu-Fe-H-N-O-S system.’
-OK-
TDB_PSUB: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: l-st
... the command in full is LIST_STATUS
Option /CPS/: CPS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
H ENTERED SER
O ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
H2O_L ENTERED 0.00000000E+00 0.00000000E+00
GAS ENTERED 0.00000000E+00 0.00000000E+00
*** STATUS FOR ALL SPECIES
H ENTERED H2O1 ENTERED O ENTERED VA ENTERED
POLY_3: c-st p h2o_l=sus
... the command in full is CHANGE_STATUS
POLY_3: l-st
... the command in full is LIST_STATUS
Option /CPS/: CPS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
H ENTERED SER
O ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
GAS ENTERED 0.00000000E+00 0.00000000E+00
SUSPENDED PHASES:
H2O_L
*** STATUS FOR ALL SPECIES
H ENTERED H2O1 ENTERED O ENTERED VA ENTERED
POLY_3: @@ The Carnot cycle will be calculated for T1=350 K and T2=450 K
POLY_3: @@
POLY_3: s-c t=380 p=1e5 n=100 ac(o)=1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 1 grid points in 0 s
6 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VXNS/: xn
Output from POLY-3, equilibrium = 1, label A0 , database: PSUB
Conditions:
T=380, P=1E5, N=100, AC(O)=1
DEGREES OF FREEDOM 0

Temperature 380.00 K ( 106.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+02, Mass in grams 6.00493E+02
Total Gibbs energy -1.04643E+07, Enthalpy -7.96861E+06, Volume 1.05317E+00

Component Moles M-Fraction Activity Potential Ref.stat

H 6.6667E+01 6.6667E-01 2.6556E-22 -1.5697E+05 SER
O 3.3333E+01 3.3333E-01 1.0000E+00 0.0000E+00 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+02, Mass 6.0049E+02, Volume fraction 1.0000E+00 Mole fractions:
H 6.66667E-01 O 3.33333E-01
Constitution:
H2O1 1.00000E+00
POLY_3: s-c p=none
... the command in full is SET_CONDITION
POLY_3: s-c s
... the command in full is SET_CONDITION
Value /6567.729208/: 6100
POLY_3: s-c t=350
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 1 grid points in 0 s
10 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PSUB

Conditions:
T=350, N=100, AC(O)=1, S=6100
DEGREES OF FREEDOM 0

Temperature 350.00 K ( 76.85 C), Pressure 3.863618E+05

Number of moles of components 1.00000E+02, Mass in grams 6.00493E+02
Total Gibbs energy -1.01376E+07, Enthalpy -8.00259E+06, Volume 2.51067E-01

Component Moles M-Fraction Activity Potential Ref.stat

H 6.6667E+01 6.6667E-01 2.0244E-23 -1.5206E+05 SER
O 3.3333E+01 3.3333E-01 1.0000E+00 0.0000E+00 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+02, Mass 6.0049E+02, Volume fraction 1.0000E+00 Mole fractions:
H 6.66667E-01 O 3.33333E-01
Constitution:
H2O1 1.00000E+00
POLY_3: @@ step in S with t=350
POLY_3: s-a-v 1 s 6000 7000,,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: save tcex39c y
... the command in full is SAVE_WORKSPACES
POLY_3: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 6100.00
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 6100.00 for:

GAS
Global test at 6.30000E+03 .... OK
Global test at 6.55000E+03 .... OK
Global test at 6.80000E+03 .... OK
Terminating at 7000.00
Calculated 39 equilibria

Phase Region from 6100.00 for:

GAS
Terminating at 6000.00
Calculated 7 equilibria
*** Buffer saved on file: tcex39c.POLY3
POLY_3:
POLY_3:
POLY_3: read,,,,
... the command in full is READ_WORKSPACES
POLY_3: s-c s=6000
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 1 grid points in 0 s
8 ITS, CPU TIME USED 0 SECONDS
POLY_3: @@ step in T with S=6000
POLY_3: s-a-v 1 t 350 450,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 350.000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 350.000 for:

GAS
Global test at 3.70000E+02 .... OK
Global test at 3.95000E+02 .... OK
Global test at 4.20000E+02 .... OK
Global test at 4.45000E+02 .... OK
Terminating at 450.000
Calculated 43 equilibria
*** Buffer saved on file: tcex39c.POLY3
POLY_3:
POLY_3: read,,,,
... the command in full is READ_WORKSPACES
POLY_3: s-c t=450
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 1 grid points in 0 s
9 ITS, CPU TIME USED 0 SECONDS
POLY_3: @@ Step in S with t=450
POLY_3: @@@@
POLY_3: s-a-v 1 s 6000 7000,,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 6100.00
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 6100.00 for:

GAS
Global test at 6.30000E+03 .... OK
Global test at 6.55000E+03 .... OK
Global test at 6.80000E+03 .... OK
Terminating at 7000.00
Calculated 39 equilibria

Phase Region from 6100.00 for:

GAS
Terminating at 6000.00
Calculated 7 equilibria
*** Buffer saved on file: tcex39c.POLY3
POLY_3:
POLY_3: s-c s=7000
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 1 grid points in 0 s
42 ITS, CPU TIME USED 0 SECONDS
POLY_3: @@ Step in T with S=7000
POLY_3: s-a-v 1 t 350 450,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 450.000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 450.000 for:

GAS
Global test at 4.30000E+02 .... OK
Global test at 4.05000E+02 .... OK
Global test at 3.80000E+02 .... OK
Global test at 3.55000E+02 .... OK
Terminating at 350.000
Calculated 43 equilibria
*** Buffer saved on file: tcex39c.POLY3
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: s-p-f ##1,,,,,,,,

POST:
POST: s-d-a x v
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y p
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39e
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-a-ty y log
... the command in full is SET_AXIS_TYPE
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 39f
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ It is a bit difficult to distinguish from the calculated diagram,
POST: @@ example 39e, where the adiabatic expansion and compresion start.
POST: @@ Therefore it is good to plot on the same diagram also the temperature.
POST: @@
POST: s-d-a z t
... the command in full is SET_DIAGRAM_AXIS
POST: s-lab none
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 39g
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@
POST: @@ With Thermo-Calc one may also calculate the Carnot cycle for real systems
POST: @@ and also include phase transformations.
POST: @@
POST: @@ Trying a Carnot cycle for water - it shows the case with H2O_liquid
POST: @@ to gas phase transformation. In the calculations the volum of the liquid
POST: @@ water was ignored.
POST: @@
POST: ba
... the command in full is BACK
POLY_3: go d
... the command in full is GOTO_MODULE
TDB_PSUB: rej sys
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
TDB_PSUB: sw psub
... the command in full is SWITCH_DATABASE
TDB_PSUB: def-sp h2o1
... the command in full is DEFINE_SPECIES
H2O1 DEFINED
TDB_PSUB: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENTS/: CONSTITUENTS
GAS:G :H2O1:
> Gaseous Mixture, using the ideal gas model
H2O_L :H2O1:
TDB_PSUB: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’TCS public data set for gaseous species, stoichiometric solids and
liquids in the Cu-Fe-H-N-O-S system.’
-OK-
TDB_PSUB: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: l-st
... the command in full is LIST_STATUS
Option /CPS/: CPS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
H ENTERED SER
O ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
H2O_L ENTERED 0.00000000E+00 0.00000000E+00
GAS ENTERED 0.00000000E+00 0.00000000E+00
*** STATUS FOR ALL SPECIES
H ENTERED H2O1 ENTERED O ENTERED VA ENTERED
POLY_3: c-st p h2o_l=e 0
... the command in full is CHANGE_STATUS
POLY_3: l-st
... the command in full is LIST_STATUS
Option /CPS/: CPS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
H ENTERED SER
O ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
H2O_L ENTERED 0.00000000E+00 0.00000000E+00
GAS ENTERED 0.00000000E+00 0.00000000E+00
*** STATUS FOR ALL SPECIES
H ENTERED H2O1 ENTERED O ENTERED VA ENTERED
POLY_3: s-c t=380 p=1e5 n=100 ac(o)=1
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=380, P=1E5, N=100, AC(O)=1
DEGREES OF FREEDOM 0
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2 grid points in 0 s
6 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VXNS/: xn
Output from POLY-3, equilibrium = 1, label A0 , database: PSUB

Conditions:
T=380, P=1E5, N=100, AC(O)=1
DEGREES OF FREEDOM 0

Temperature 380.00 K ( 106.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+02, Mass in grams 6.00493E+02
Total Gibbs energy -1.04643E+07, Enthalpy -7.96861E+06, Volume 1.05317E+00

Component Moles M-Fraction Activity Potential Ref.stat

H 6.6667E+01 6.6667E-01 2.6556E-22 -1.5697E+05 SER
O 3.3333E+01 3.3333E-01 1.0000E+00 0.0000E+00 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+02, Mass 6.0049E+02, Volume fraction 1.0000E+00 Mole fractions:
H 6.66667E-01 O 3.33333E-01
Constitution:
H2O1 1.00000E+00
POLY_3: s-c p=none
... the command in full is SET_CONDITION
POLY_3: s-c s
... the command in full is SET_CONDITION
Value /6567.729208/: 6100
POLY_3: s-c t=350
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2 grid points in 0 s
36 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PSUB

Conditions:
T=350, N=100, AC(O)=1, S=6100
DEGREES OF FREEDOM 0

Temperature 350.00 K ( 76.85 C), Pressure 4.130267E+04

Number of moles of components 1.00000E+02, Mass in grams 6.00493E+02
Total Gibbs energy -1.03545E+07, Enthalpy -8.21947E+06, Volume 1.98337E+00

Component Moles M-Fraction Activity Potential Ref.stat

H 6.6667E+01 6.6667E-01 6.6188E-24 -1.5532E+05 SER
O 3.3333E+01 3.3333E-01 1.0000E+00 0.0000E+00 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 8.4450E+01, Mass 5.0711E+02, Volume fraction 1.0000E+00 Mole fractions:
H 6.66667E-01 O 3.33333E-01
Constitution:
H2O1 1.00000E+00

H2O_L Status ENTERED Driving force 0.0000E+00

Moles 1.5550E+01, Mass 9.3379E+01, Volume fraction 0.0000E+00 Mole fractions:
H 6.66667E-01 O 3.33333E-01
Constitution:
H2O1 1.00000E+00
POLY_3: @@ step in S with t=350
POLY_3: s-a-v 1 s 6000 7000,,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: save tcex39d y
... the command in full is SAVE_WORKSPACES
POLY_3: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 6100.00
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 6100.00 for:

GAS
H2O_L
Global test at 6.30000E+03 .... OK
Global test at 6.55000E+03 .... OK
Global check of removing phase at 6.71967E+03
Calculated 27 equilibria

Phase Region from 6719.67 for:

GAS
Global test at 6.90000E+03 .... OK
Terminating at 7000.00
Calculated 15 equilibria

Phase Region from 6100.00 for:

GAS
H2O_L
Terminating at 6000.00
Calculated 7 equilibria
*** Buffer saved on file: tcex39d.POLY3
POLY_3:
POLY_3: read,,,,
... the command in full is READ_WORKSPACES
POLY_3: s-c s=6000
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2 grid points in 0 s
6 ITS, CPU TIME USED 0 SECONDS
POLY_3: @@ step in T with S=6000
POLY_3: s-a-v 1 t 350 450,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 350.000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 350.000 for:

GAS
H2O_L
Global test at 3.70000E+02 .... OK
Global test at 3.95000E+02 .... OK
Global test at 4.20000E+02 .... OK
Global test at 4.45000E+02 .... OK
Terminating at 450.000
Calculated 43 equilibria
*** Buffer saved on file: tcex39d.POLY3
POLY_3:
POLY_3: read,,,,
... the command in full is READ_WORKSPACES
POLY_3: s-c t=450
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2 grid points in 0 s
12 ITS, CPU TIME USED 0 SECONDS
POLY_3: @@ Step in S with t=450
POLY_3: @@
POLY_3: s-a-v 1 s 6000 7000,,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 6100.00
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 6100.00 for:

GAS
H2O_L
Global check of removing phase at 6.16203E+03
Calculated 5 equilibria

Phase Region from 6162.03 for:

GAS
Global test at 6.35000E+03 .... OK
Global test at 6.60000E+03 .... OK
Global test at 6.85000E+03 .... OK
Terminating at 7000.00
Calculated 37 equilibria

Phase Region from 6100.00 for:

GAS
H2O_L
Terminating at 6000.00
Calculated 7 equilibria
*** Buffer saved on file: tcex39d.POLY3
POLY_3:
POLY_3: s-c s=7000
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2 grid points in 0 s
40 ITS, CPU TIME USED 0 SECONDS
POLY_3: @@ Step in T with S=7000
POLY_3: s-a-v 1 t 350 450,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 450.000
Global calculation of initial equilibrium . impossible due to conditions.
POLY has calculated initial equilibrium
Global test of initial equilibrium

Phase Region from 450.000 for:

GAS
Global test at 4.30000E+02 .... OK
Global test at 4.05000E+02 .... OK
Global test at 3.80000E+02 .... OK
Global test at 3.55000E+02 .... OK
Terminating at 350.000
Calculated 43 equilibria
*** Buffer saved on file: tcex39d.POLY3
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: @@ The cycle shows the constant pressure at phase transformation.

POST: s-p-f ##1,,,,,,,,,
POST:
POST: @@ To get a better understanding of this process it is now possible to plot
POST: @@ the cycle using any set of thermodynamic state variables.
POST: @@ Thus, from the pressure-volume-temperature diagram, example 39g, it is
POST: @@ possible to see the temperature variation on the two adiabatical stages
POST: @@ of the Carnot cycle.
POST: @@ The cycle shows the constant pressure at phase transformation.
POST: s-d-a x v
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y p
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39h
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-a-ty y log
... the command in full is SET_AXIS_TYPE
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-tit example 39i
... the command in full is SET_TITLE
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-d-a z t
... the command in full is SET_DIAGRAM_AXIS
POST: s-lab none
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 39j
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Also interesting seems to plot the amount of phases versus volume. One
POST: @@ could get information about both the kind and amount of phases which
POST: @@ fill up a certain volume.
POST: s-d-a z none
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y np(*),,,
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-ty y,,,
... the command in full is SET_AXIS_TYPE
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 39k
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Next diagram shows the amount of phases versus pressure. It gives important
POST: @@ information on the phase transformation pressure and on the ratio
POST: @@ between the two phases in equilibrium at a certain pressure.
POST: @@
POST: s-d-a x p
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39l
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ By ploting the amount of phases versus temperature, example 39k, it is
POST: @@ possible to know the phase transformation temperature and also the ratio
POST: @@ between the two phases in equilibrium at a certain temperature.
POST: @@
POST: s-d-a x t
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39m
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ The enthalpy and Gibbs energy for the Carnot cycle could also be
POST: @@ ploted using the same calculation but a different set for diagram axis.
POST: @@ Note the important drop of the enthalpy at the phase transformation
POST: @@ point, example 39l.
POST: s-lab none
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-d-a x v
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y h
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a z t
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39n
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-d-a x v
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y g
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39o
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
CPU time 3 seconds
THERMO-CALC (2008.05.27:16.56) :example 39a
DATABASE:User data 2008. 5.27
T=T1, N=2405.43, S=SA;
44

P
34

28
8
10
26
22 23 24 25 26 27 28 29 30 31
10-4 V
THERMO-CALC (2008.05.27:16.56) :example 39b
DATABASE:User data 2008. 5.27
T=T1, N=2405.43, S=SA;
600

500

400

T
300

200

100

0
203500 204000 204500 205000 205500
S
THERMO-CALC (2008.05.27:16.56) :example 39c
DATABASE:User data 2008. 5.27
T=800, N=1503.4, S=SA;
14

P
6

2
104
0
50 100 150 200 250 300
V
THERMO-CALC (2008.05.27:16.56) :example 39d
DATABASE:User data 2008. 5.27
T=800, N=1503.4, S=SA;
1000
900
800
700
600

T
500
400
300
200
100
0
269 270 271 272 273 274 275 276 277
103 S
THERMO-CALC (2008.05.27:16.56) :example 39e
DATABASE:PSUB
T=350, N=100, AC(O)=1;
16

P
8

2
105
0
0 1 2 3 4 5 6 7
V
THERMO-CALC (2008.05.27:16.56) :example 39f
DATABASE:PSUB
T=350, N=100, AC(O)=1;
107 1: GAS

1
6 1
10
1

P
1

105 1

104
0 1 2 3 4 5 6 7
V
THERMO-CALC (2008.05.27:16.56) :example 39g
DATABASE:PSUB
Z-AXIS = 350.0 + 10.00 * Z
107

6
106
1

P
10
7
5
3
1
105

104
0 1 2 3 4 5 6 7
V
THERMO-CALC (2008.05.27:16.56) :example 39h
DATABASE:PSUB
T=350, N=100, AC(O)=1;
9

P
4

1
5
10
0
0 1 2 3 4 5 6 7
V
THERMO-CALC (2008.05.27:16.56) :example 39i
DATABASE:PSUB
T=350, N=100, AC(O)=1;
106 1 1: GAS H2O_L
2: GAS

1
2

P
105

104
0 1 2 3 4 5 6 7
V
THERMO-CALC (2008.05.27:16.56) :example 39j
DATABASE:PSUB
Z-AXIS = 350.0 + 10.00 * Z
106
9

3
2

P
105

1
10
8
6
4
2

104
0 1 2 3 4 5 6 7
V
THERMO-CALC (2008.05.27:16.56) :example 39k
DATABASE:PSUB
T=350, N=100, AC(O)=1;
22
100 11 2 1: GAS H2O_L
1 2: GAS
90 1
1
80
70
60
50

NP(*)
40
30
20 1
1
10 1
1
1
0
0 1 2 3 4 5 6 7
V
THERMO-CALC (2008.05.27:16.56) :example 39l
DATABASE:PSUB
T=350, N=100, AC(O)=1;
2 1
100 2 1 1: GAS H2O_L
1 2: GAS
90 1
1
80
70
60
50

NP(*)
40
30
20 1
1
10 1
1
1
0
0 1 2 3 4 5 6 7 8 9
5
10 P
THERMO-CALC (2008.05.27:16.56) :example 39m
DATABASE:PSUB
T=350, N=100, AC(O)=1;
2 2
1
100 2 1 1: GAS H2O_L
1 2: GAS
90 1
1
80
70
60
50

NP(*)
40
30
20 1
1
10 1
1
1
0
350 400 450
T
THERMO-CALC (2008.05.27:16.56) :example 39n
DATABASE:PSUB
Z-AXIS = 350.0 + 10.00 * Z
-785

10
8
-790

6
4
-795 10

2
1
-800 8

-805
6

H
-810
4
-815 3
2
-820 1

-825
104
-830
0 1 2 3 4 5 6 7
V
THERMO-CALC (2008.05.27:16.56) :example 39o
DATABASE:PSUB
Z-AXIS = 350.0 + 10.00 * Z
-103

1
-104
3

-105 5 1
7 2
-106 9 3
4

G
-107
5
-108 6
7
-109 8
9
-110
10
105
-111
0 1 2 3 4 5 6 7
V
40

POURBAIX module
41

Calculation
of a solubility product
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Calculation of a solubility product
SYS: @@
SYS: set-log ex41,,,
SYS: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: def-mat
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
Database /TCFE6/: tcfe6
Major element or alloy: fe
Composition input in mass (weight) percent? /Y/:
1st alloying element: c .19
2nd alloying element: mn 1.16
Next alloying element: si .2
Next alloying element: cr .72
Next alloying element: ni .2
Next alloying element: mo .08
Next alloying element: cu .26
Next alloying element: al .027
Next alloying element: n .0089
Next alloying element:
Temperature (C) /1000/: 1056
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
CR DEFINED
... the command in full is DEFINE_ELEMENTS
NI DEFINED
... the command in full is DEFINE_ELEMENTS
MO DEFINED
... the command in full is DEFINE_ELEMENTS
CU DEFINED
... the command in full is DEFINE_ELEMENTS
AL DEFINED
... the command in full is DEFINE_ELEMENTS
N DEFINED

This database has following phases for the defined system

GAS:G LIQUID:L BCC_A2

Reject phase(s) /NONE/: NONE

Restore phase(s): /NONE/: NONE
........................................................

The following phases are retained in this system:

GAS:G LIQUID:L BCC_A2

........................................................

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’S. Jonsson, Metall. Trans. A, 23A (1992), 3141-3149; Al-Fe-N’
’J. Grobner, H.-L. Lukas and F. Aldinger, J. Alloys Compounds, 220 (1995),
8-14; Al-C’
’N. Subasic licentiate thesis 2000, KTH, Sweden’
’N. Saunders, COST 507 Report (1998); Al-Cu’
’M. Seiersten, unpublished work (1989); Al-Fe’
:
:
:
’Unassessed parameter, linear combination of unary data; (MU, SIGMA)’
’K. Frisk, TRITA-MAC 429 (1990); CR-MO-NI’
’P. Gustafson, TRITA-MAC 342 (1987); CR-FE-W’
’N. Saunders, COST 507 Report (1998); Cr-Ti’
’L.F.S. Dumitrescu, M. Hillert and N. Saunders, J. Phase Equil., 19 (1998),
441-448; Fe-Ti’
’N. Saunders, COST 507 Report (1998); Mn-Ti’
’P. Gustafson, TRITA-MAC 354 (1987); C-Cr-Fe-Mo-W’
’I. Ansara, unpublished work (1991); Cr-Si’
’A. Bolcavage and U.R. Kattner, J. Phase Equil., 2, (1996); Nb-Ni’
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 28953 grid points in 0 s
Found the set of lowest grid points in 1 s
Calculated POLY solution 1 s, total time 2 s
POLY_3:
POLY_3: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=1329.15, W(C)=1.9E-3, W(MN)=1.16E-2, W(SI)=2E-3, W(CR)=7.2E-3, W(NI)=2E-3,
W(MO)=8E-4, W(CU)=2.6E-3, W(AL)=2.7E-4, W(N)=8.9E-5, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 1329.15 K (1056.00 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.53245E+01
Total Gibbs energy -6.89274E+04, Enthalpy 3.91105E+04, Volume 7.33489E-06

Component Moles W-Fraction Activity Potential Ref.stat

AL 5.5361E-04 2.7000E-04 1.1877E-09 -2.2712E+05 SER
C 8.7517E-03 1.9000E-03 8.6212E-03 -5.2532E+04 SER
CR 7.6609E-03 7.2000E-03 7.6344E-05 -1.0477E+05 SER
CU 2.2636E-03 2.6000E-03 9.9901E-05 -1.0180E+05 SER
FE 9.6245E-01 9.7154E-01 2.2984E-03 -6.7142E+04 SER
MN 1.1682E-02 1.1600E-02 1.1088E-05 -1.2609E+05 SER
MO 4.6133E-04 8.0000E-04 9.9163E-06 -1.2732E+05 SER
N 3.5153E-04 8.9000E-05 2.4129E-07 -1.6839E+05 SER
NI 1.8853E-03 2.0000E-03 2.7231E-06 -1.4161E+05 SER
SI 3.9396E-03 2.0000E-03 5.2424E-09 -2.1071E+05 SER

FCC_A1#1 Status ENTERED Driving force 0.0000E+00

Moles 9.9950E-01, Mass 5.5314E+01, Volume fraction 9.9957E-01 Mass fractions:
FE 9.71720E-01 CU 2.60048E-03 C 1.90035E-03 N 2.61245E-05
MN 1.16021E-02 NI 2.00037E-03 MO 8.00147E-04
CR 7.20133E-03 SI 2.00037E-03 AL 1.48900E-04

ALN Status ENTERED Driving force 0.0000E+00

Moles 4.9673E-04, Mass 1.0180E-02, Volume fraction 4.3238E-04 Mass fractions:
AL 6.58274E-01 NI 0.00000E+00 FE 0.00000E+00 C 0.00000E+00
N 3.41726E-01 MO 0.00000E+00 CU 0.00000E+00
SI 0.00000E+00 MN 0.00000E+00 CR 0.00000E+00
POLY_3: @?<Hit_return_to_continue>
POLY_3:
POLY_3: def-dia
... the command in full is DEFINE_DIAGRAM
Same elements as before? /Y/: Y
For binary or ternary diagrams you may prefer the special modules

You must specify a value for all compositions and the temperature even
if you want to use it as axis.
Mass (weight) percent of AL /.027/: .027
Mass (weight) percent of C /.19/: .19
Mass (weight) percent of CR /.72/: .72
Mass (weight) percent of CU /.26/: .26
Mass (weight) percent of MN /1.16/: 1.16
Mass (weight) percent of MO /.08/: .08
Mass (weight) percent of N /.0089/: .0089
Mass (weight) percent of NI /.2/: .2
Mass (weight) percent of SI /.2/: .2
Temperature (C) /1056/: 1056
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
You must now set an independent axis for your diagram
as one of the following conditions:
Condition 1 is temperature (Celsius)
Condition 2 is mass percent of C
Condition 3 is mass percent of MN
Condition 4 is mass percent of SI
Condition 5 is mass percent of CR
Condition 6 is mass percent of NI
Condition 7 is mass percent of MO
Condition 8 is mass percent of CU
Condition 9 is mass percent of AL
Condition 10 is mass percent of N
Give the number of the condition to vary /1/: 1
Minimum value (C) /800/: 650
Maximum value (C) /1800/: 1200
The second axis can be another of the conditions above and you will then
calculate a phase diagram.
Or you may want to plot how some other quantities depend on the selected
condition and you will then calculate a "property" diagram.

In addition to the conditions above you may use these selected

dependent quantities on the vertical axis:
Dependent 11 is mass fraction of all phases
Dependent 12 is composition of a phase
Dependent 13 is the fraction of a component in all phases
(In the post processor you may select many other quantities)
Give the number of the quantity on second axis /11/: 11
Save file: /RESULT.POLY3/: tcex41
No initial equilibrium, using default
Step will start from axis value 1329.15
Global calculation of initial equilibrium ....OK

Phase Region from 1329.15 for:

ALN
FCC_A1#1
Global test at 1.40915E+03 .... OK
Global check of removing phase at 1.46358E+03
Calculated 16 equilibria

Phase Region from 1463.58 for:

FCC_A1#1
Terminating at 1473.15
Calculated 4 equilibria

Phase Region from 1329.15 for:

ALN
FCC_A1#1
Global test at 1.24915E+03 .... OK
Global test at 1.14915E+03 .... OK
Global check of adding phase at 1.07226E+03
Calculated 28 equilibria

Phase Region from 1072.26 for:

ALN
BCC_A2
FCC_A1#1
Global test at 9.99150E+02 .... OK
Global check of adding phase at 9.98515E+02
Calculated 11 equilibria

:
:
:

Phase Region from 996.947 for:

ALN
BCC_A2
CEMENTITE
FCC_A1#1
M7C3
Global check of removing phase at 9.95947E+02
Calculated 3 equilibria

Phase Region from 995.947 for:

ALN
BCC_A2
CEMENTITE
FCC_A1#1
Global check of removing phase at 9.68328E+02
Calculated 6 equilibria

Phase Region from 968.328 for:

ALN
BCC_A2
CEMENTITE
Global check of adding phase at 9.45779E+02
Calculated 5 equilibria

Phase Region from 945.779 for:

ALN
BCC_A2
CEMENTITE
M7C3
Terminating at 923.150
Calculated 6 equilibria
*** Buffer saved on file: tcex41.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is PLOT_DIAGRAM

PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @#1Plotformat
POST:
POST: s-p-f ##1,,,,,,
POST:
POST: s-d-a x w(fcc,al)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y w(fcc,n)
... the command in full is SET_DIAGRAM_AXIS
POST:
POST: s-d-a z t
... the command in full is SET_DIAGRAM_AXIS
POST: s-s z n 1250 1350
... the command in full is SET_SCALING_STATUS
POST:
POST: set-title example 41a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Now let’s go back to POLY3 and enter a function
POST: @@ corresponding to the solubillity product
POST: back
POLY_3: enter fun
... the command in full is ENTER_SYMBOL
Name: sp
Function: log(w(fcc,al)*w(fcc,n));
POLY_3:
POLY_3: @@ Finally, let’s go back to POST and plot the entered function
POLY_3: post
POST:
POST: s-d-a y sp
... the command in full is SET_DIAGRAM_AXIS
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-a-t-s y n solubility product
... the command in full is SET_AXIS_TEXT_STATUS
POST:
POST: set-title example 41b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
CPU time 31 seconds
THERMO-CALC (2008.05.27:16.58) :example 41a
DATABASE:TCFE6
Z-AXIS = 1250. + 10.00 *Z
7 1:W(FCC_A1#1,AL),W(FCC_A1#1,N)

6
1

W(FCC,N)
2

1 1
1

8
7
10-4

2
11 1 1 1
0
0 3 6 9 12 15 18 21 24 27
-5
10 W(FCC,AL)
THERMO-CALC (2008.05.27:16.58) :example 41b
DATABASE:TCFE6
Z-AXIS = 1250. + 10.00 *Z
-16 1: ALN FCC_A1#1
2 2: FCC_A1#1
-18 1 3: ALN BCC_A2 FCC_A1#1

8
7
4: ALN BCC_A2 FCC_A1#1 M7C3

3
5: ALN BCC_A2 CEMENTITE FCC_A1#1 M7C3
-20 6: ALN BCC_A2 CEMENTITE FCC_A1#1
1 7: ALN BCC_A2 CEMENTITE
-22 8: ALN BCC_A2 CEMENTITE M7C3

-24
543
-26 76

-28

solubility product
-30
-32
8
-34
-36
0 3 6 9 12 15 18 21 24 27
-5
10 W(FCC,AL)
42

Formation of Para-pearlite
(Isopleth Calculation)
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Paraequilibrium calculation - Formation of Para-pearlite - Isopleth
SYS: @@
SYS: @@ Fe-Mn-C system at 2.5%Mn Mass u-fraction
SYS: @@
SYS: set-log ex42,,,
SYS: go da
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw tcfe6
... the command in full is SWITCH_DATABASE
TDB_TCFE6: d-sys fe c mn
... the command in full is DEFINE_SYSTEM
FE C MN
DEFINED
TDB_TCFE6: rej ph gra m5c2
... the command in full is REJECT
GRAPHITE M5C2 REJECTED
TDB_TCFE6: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C
-FE’
’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’
’W. Huang, Calphad, 13 (1989), 243-252; TRITA-MAC 388 (rev 1989); FE-MN’
’W. Huang, Metall. Trans. A, 21A (1990), 2115-2123; TRITA-MAC 411 (Rev
1989); C-FE-MN’
’B. Uhrenius (1993-1994), International journal of refractory metals and
hard mater, Vol. 12, pp. 121-127; Molar volumes’
’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89;
Molar volumes’
’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’
’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’
’P. Villars and L.D. Calvert (1985). Pearson´s handbook of
crystallographic data for intermetallic phases. Metals park, Ohio.
American Society for Metals; Molar volumes’
’J-O. Andersson, Metall. Trans. A, 19A (1988), 627-636 TRITA 0207 (1986);
C-CR-FE’
’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’J-O. Andersson, Calphad, 12 (1988), 9-23; TRITA 0321 (1986); C-FE-MO’
’H. Du and M. Hillert, TRITA-MAC 435 (1990); C-Fe-N’
’Estimated parameter for solubility of C in Fe4N, 1999’
’L.F.S. Dumitrescu, M. Hillert and N. Saunders, J. Phase Equil., 19 (1998),
441-448; Fe-Ti’
’N. Saunders, COST 507 Report (1998); Mn-Ti’
-OK-
TDB_TCFE6: go p-3
... the command in full is GOTO_MODULE
POLY version 3.32, Dec 2007
POLY_3: @@
POLY_3: @@ To work with u-fractions, simply set the status of component C to SPECIAL
POLY_3: @@
POLY_3: c-s com c
... the command in full is CHANGE_STATUS
Status: /ENTERED/: special
POLY_3: l-st
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C SPECIAL SER
FE ENTERED SER
MN ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
M7C3 ENTERED 0.00000000E+00 0.00000000E+00
M23C6 ENTERED 0.00000000E+00 0.00000000E+00
LAVES_PHASE_C14 ENTERED 0.00000000E+00 0.00000000E+00
KSI_CARBIDE ENTERED 0.00000000E+00 0.00000000E+00
HCP_A3 ENTERED 0.00000000E+00 0.00000000E+00
FECN_CHI ENTERED 0.00000000E+00 0.00000000E+00
FE4N_LP1 ENTERED 0.00000000E+00 0.00000000E+00
FCC_A1 ENTERED 0.00000000E+00 0.00000000E+00
DIAMOND_FCC_A4 ENTERED 0.00000000E+00 0.00000000E+00
CEMENTITE ENTERED 0.00000000E+00 0.00000000E+00
BCC_A2 ENTERED 0.00000000E+00 0.00000000E+00
LIQUID ENTERED 0.00000000E+00 0.00000000E+00
*** STATUS FOR ALL SPECIES
C ENTERED FE ENTERED MN ENTERED VA ENTERED
POLY_3:
POLY_3:@?
POLY_3: s-c t=900 p=1e5 n=1 w(c)=0.002 w(mn)=0.025
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 11486 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=900, P=1E5, N=1, W(C)=2E-3, W(MN)=2.5E-2
DEGREES OF FREEDOM 0

Temperature 900.00 K ( 626.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.54204E+01
Total Gibbs energy -3.64282E+04, Enthalpy 2.02873E+04, Volume 7.24808E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 9.2099E-03 2.0000E-03 1.8066E-01 -1.2805E+04 SER
FE 9.6562E-01 9.7500E-01 8.1690E-03 -3.5974E+04 SER
MN 2.5169E-02 2.5000E-02 2.3600E-04 -6.2496E+04 SER

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 9.6371E-01, Mass 5.3798E+01, Volume fraction 9.6995E-01 Mass fractions:
FE 9.81636E-01 MN 1.83337E-02 C 3.07634E-05

CEMENTITE Status ENTERED Driving force 0.0000E+00

Moles 3.6288E-02, Mass 1.6223E+00, Volume fraction 3.0048E-02 Mass fractions:
FE 6.88481E-01 MN 2.44355E-01 C 6.71647E-02
POLY_3: s-a-v 1 w(c) 0 0.02
... the command in full is SET_AXIS_VARIABLE
Increment /5E-04/: 2.5E-04
POLY_3: s-a-v 2 t 800 1200 10
... the command in full is SET_AXIS_VARIABLE
POLY_3: sa tcex42a y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Tie-lines not in the plane of calculation

Phase region boundary 1 at: 2.500E-04 8.868E+02

BCC_A2
CEMENTITE
** FCC_A1
*** Buffer saved on file: tcex42a.POLY3
Calculated. 3 equilibria

Phase region boundary 2 at: 1.756E-05 8.799E+02

BCC_A2
** CEMENTITE
** FCC_A1

Phase region boundary 3 at: 1.756E-05 8.799E+02

BCC_A2
** FCC_A1
Calculated 18 equilibria

Phase region boundary 4 at: 1.756E-05 8.799E+02

BCC_A2
** CEMENTITE
Calculated.. 10 equilibria
Terminating at axis limit.
:
:
:

Phase region boundary 34 at: 1.283E-02 1.190E+03

** CEMENTITE
FCC_A1
Calculated. 34 equilibria
Terminating at known equilibrium

Phase region boundary 35 at: 1.283E-02 1.190E+03

** CEMENTITE
FCC_A1
Calculated.. 4 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 36 at: 1.975E-02 9.830E+02

** BCC_A2
CEMENTITE
FCC_A1
Calculated. 53 equilibria
Terminating at known equilibrium

Phase region boundary 37 at: 1.975E-02 9.830E+02

** BCC_A2
CEMENTITE
FCC_A1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
*** BUFFER SAVED ON FILE: tcex42a.POLY3
CPU time for maping 19 seconds
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-lab e
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-a-text x n MASS U-FRACTION, C
... the command in full is SET_AXIS_TEXT_STATUS
POST: set-title example 42a
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:@?
POST:
POST: make tcex42 y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST:
POST: back
POLY_3: read tcex42a
... the command in full is READ_WORKSPACES
POLY_3: s-a-v 1 t 800 1200 10
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 none
... the command in full is SET_AXIS_VARIABLE
POLY_3: sa tcex42b y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: para
This command calculates a paraequilibrium between two phases.
You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc
Name of second phase: bcc
Fast diffusing component: /C/: C
Fast diffusing component: /NONE/:
Output during stepping is:
axis value, phase amounts, u-fractions of interstitial(s) in phase 1 and 2,
and LNACR value(s) of interstitial(s)

Phase Region from 900.000 for:

BCC_A2
FCC_A1
9.000000E+02 0.176 0.824 4.977501E-02 6.609390E-04 -2.303643E-01
8.900000E+02 0.161 0.839 5.421135E-02 6.889794E-04 -1.689777E-02
8.800000E+02 0.148 0.852 5.872152E-02 7.140931E-04 1.943989E-01
8.700000E+02 0.137 0.863 6.329608E-02 7.362105E-04 4.040959E-01
8.600000E+02 0.127 0.873 6.792661E-02 7.552871E-04 6.126989E-01
8.500000E+02 0.119 0.881 7.260558E-02 7.713010E-04 8.206607E-01
8.400000E+02 0.111 0.889 7.732629E-02 7.842505E-04 1.028392E+00
8.300000E+02 0.105 0.895 8.208278E-02 7.941530E-04 1.236267E+00
8.200000E+02 0.099 0.901 8.686971E-02 8.010431E-04 1.444633E+00
8.100000E+02 0.093 0.907 9.168236E-02 8.049714E-04 1.653814E+00
8.000000E+02 0.089 0.911 9.651648E-02 8.060032E-04 1.864114E+00

Phase Region from 900.000 for:

BCC_A2
FCC_A1
9.000000E+02 0.176 0.824 4.977501E-02 6.609390E-04 -2.303643E-01
9.100000E+02 0.193 0.807 4.542308E-02 6.300692E-04 -4.466511E-01
9.200000E+02 0.214 0.786 4.116735E-02 5.964982E-04 -6.665081E-01
9.300000E+02 0.240 0.760 3.702095E-02 5.603899E-04 -8.908100E-01
9.400000E+02 0.270 0.730 3.299845E-02 5.219482E-04 -1.120589E+00
9.500000E+02 0.308 0.692 2.911596E-02 4.814238E-04 -1.357076E+00
9.600000E+02 0.355 0.645 2.539121E-02 4.391211E-04 -1.601760E+00
9.700000E+02 0.415 0.585 2.184354E-02 3.954079E-04 -1.856463E+00
9.800000E+02 0.493 0.507 1.849394E-02 3.507265E-04 -2.123436E+00
9.900000E+02 0.597 0.403 1.536496E-02 3.056079E-04 -2.405499E+00
1.000000E+03 0.739 0.261 1.248054E-02 2.606888E-04 -2.706208E+00
1.010000E+03 0.942 0.058 9.852896E-03 2.164281E-04 -3.031479E+00
1.020000E+03 1.259 -0.259 7.420594E-03 1.715531E-04 -3.400603E+00
1.030000E+03 1.821 -0.821 5.161354E-03 1.256551E-04 -3.846325E+00
1.040000E+03 3.087 -2.087 3.063915E-03 7.858616E-05 -4.447717E+00
1.050000E+03 8.516 -7.516 1.118169E-03 3.022614E-05 -5.532996E+00
*** Buffer savend on file tcex42b.POLY3

*** ERROR 3 IN NS01AD

*** Numerical error
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x w(*,c)

... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-d-a y t-k
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-text x n MASS U-FRACTION, C
... the command in full is SET_AXIS_TEXT_STATUS
POST: set-tie 5
... the command in full is SET_TIELINE_STATUS
POST: set-title example 42b
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:@?
POST:
POST: ap-e y tcex42
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: s-s x n 0 0.02
... the command in full is SET_SCALING_STATUS
POST: s-s y n 800 1200
... the command in full is SET_SCALING_STATUS
POST: set-tit example 42c
... the command in full is SET_TITLE
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:@?
POST:
POST: back
POLY_3: read tcex42b
... the command in full is READ_WORKSPACES
POLY_3: s-c w(c)=0.01
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 11486 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=900, P=1E5, N=1, W(C)=1E-2, W(MN)=2.5E-2
DEGREES OF FREEDOM 0

Temperature 900.00 K ( 626.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.38780E+01
Total Gibbs energy -3.55135E+04, Enthalpy 2.04087E+04, Volume 7.05542E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 4.4413E-02 1.0000E-02 2.8953E-01 -9.2753E+03 SER
FE 9.3131E-01 9.7500E-01 8.2548E-03 -3.5896E+04 SER
MN 2.4275E-02 2.5000E-02 1.0105E-04 -6.8844E+04 SER

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 8.2304E-01, Mass 4.5951E+01, Volume fraction 8.4974E-01 Mass fractions:
FE 9.92487E-01 MN 7.46758E-03 C 4.52842E-05

CEMENTITE Status ENTERED Driving force 0.0000E+00

Moles 1.7696E-01, Mass 7.9270E+00, Volume fraction 1.5026E-01 Mass fractions:
FE 8.08018E-01 MN 1.24950E-01 C 6.70326E-02
POLY_3:
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: para
This command calculates a paraequilibrium between two phases.
You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc
Name of second phase: cem
Fast diffusing component: /C/: C
Fast diffusing component: /NONE/:
Output during stepping is:
axis value, phase amounts, u-fractions of interstitial(s) in phase 1 and 2,
and LNACR value(s) of interstitial(s)

Phase Region from 900.000 for:

CEMENTITE
FCC_A1
9.000000E+02 0.932 0.068 2.554923E-02 3.333333E-01 -1.148376E+00
8.900000E+02 0.929 0.071 2.453374E-02 3.333333E-01 -1.120519E+00
8.800000E+02 0.926 0.074 2.353422E-02 3.333333E-01 -1.092268E+00
8.700000E+02 0.923 0.077 2.255097E-02 3.333333E-01 -1.063621E+00
8.600000E+02 0.920 0.080 2.158434E-02 3.333333E-01 -1.034574E+00
8.500000E+02 0.917 0.083 2.063468E-02 3.333333E-01 -1.005126E+00
8.400000E+02 0.915 0.085 1.970236E-02 3.333333E-01 -9.752721E-01
8.300000E+02 0.912 0.088 1.878777E-02 3.333333E-01 -9.450113E-01
8.200000E+02 0.909 0.091 1.789129E-02 3.333333E-01 -9.143405E-01
8.100000E+02 0.907 0.093 1.701335E-02 3.333333E-01 -8.832577E-01
8.000000E+02 0.904 0.096 1.615437E-02 3.333333E-01 -8.517606E-01

Phase Region from 900.000 for:

CEMENTITE
FCC_A1
9.000000E+02 0.932 0.068 2.554923E-02 3.333333E-01 -1.148376E+00
9.100000E+02 0.935 0.065 2.658037E-02 3.333333E-01 -1.175842E+00
9.200000E+02 0.938 0.062 2.762688E-02 3.333333E-01 -1.202921E+00
9.300000E+02 0.942 0.058 2.868849E-02 3.333333E-01 -1.229615E+00
9.400000E+02 0.945 0.055 2.976496E-02 3.333333E-01 -1.255928E+00
9.500000E+02 0.948 0.052 3.085606E-02 3.333333E-01 -1.281861E+00
9.600000E+02 0.952 0.048 3.196156E-02 3.333333E-01 -1.307420E+00
9.700000E+02 0.955 0.045 3.308128E-02 3.333333E-01 -1.332605E+00
9.800000E+02 0.959 0.041 3.421503E-02 3.333333E-01 -1.357420E+00
9.900000E+02 0.963 0.037 3.536265E-02 3.333333E-01 -1.381869E+00
1.000000E+03 0.966 0.034 3.652401E-02 3.333333E-01 -1.405953E+00
1.010000E+03 0.970 0.030 3.769896E-02 3.333333E-01 -1.429677E+00
1.020000E+03 0.974 0.026 3.888741E-02 3.333333E-01 -1.453041E+00
1.030000E+03 0.978 0.022 4.008925E-02 3.333333E-01 -1.476050E+00
1.040000E+03 0.982 0.018 4.130440E-02 3.333333E-01 -1.498705E+00
1.050000E+03 0.986 0.014 4.253282E-02 3.333333E-01 -1.521010E+00
1.060000E+03 0.991 0.009 4.377444E-02 3.333333E-01 -1.542967E+00
1.070000E+03 0.995 0.005 4.502924E-02 3.333333E-01 -1.564577E+00
1.080000E+03 0.999 0.001 4.629720E-02 3.333333E-01 -1.585844E+00
1.090000E+03 1.004 -0.004 4.757831E-02 3.333333E-01 -1.606770E+00
1.100000E+03 1.008 -0.008 4.887260E-02 3.333333E-01 -1.627357E+00
1.110000E+03 1.013 -0.013 5.018009E-02 3.333333E-01 -1.647607E+00
1.120000E+03 1.018 -0.018 5.150082E-02 3.333333E-01 -1.667522E+00
1.130000E+03 1.023 -0.023 5.283486E-02 3.333333E-01 -1.687104E+00
1.140000E+03 1.028 -0.028 5.418227E-02 3.333333E-01 -1.706354E+00
1.150000E+03 1.033 -0.033 5.554314E-02 3.333333E-01 -1.725275E+00
1.160000E+03 1.038 -0.038 5.691756E-02 3.333333E-01 -1.743868E+00
1.170000E+03 1.043 -0.043 5.830566E-02 3.333333E-01 -1.762134E+00
1.180000E+03 1.048 -0.048 5.970756E-02 3.333333E-01 -1.780075E+00
1.190000E+03 1.054 -0.054 6.112340E-02 3.333333E-01 -1.797692E+00
1.200000E+03 1.059 -0.059 6.255334E-02 3.333333E-01 -1.814987E+00
*** Buffer savend on file tcex42b.POLY3
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x w(*,c)

... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-d-a y t-k
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-text x n MASS U-FRACTION, C
... the command in full is SET_AXIS_TEXT_STATUS
POST: set-tie 5
... the command in full is SET_TIELINE_STATUS
POST: set-tit example 42d
... the command in full is SET_TITLE
POST: app-e n
... the command in full is APPEND_EXPERIMENTAL_DATA
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:@?
POST:
POST: app-e y tcex42
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: s-s x n 0 0.02
... the command in full is SET_SCALING_STATUS
POST: set-tit example 42e
... the command in full is SET_TITLE
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 30 seconds
THERMO-CALC (2008.05.27:16.58) :example 42a
DATABASE:TCFE6
P=1E5, N=1, W(MN)=2.5E-2;
1200 1:*FCC_A1
2:*CEMENTITE
3:*BCC_A2
1150
2
1100 3
3

1050 3

1000
3
1 2 1
950

900

TEMPERATURE_KELVIN
850
2

800
0 2 4 6 8 10 12 14 16 18 20
10-3 MASS U-FRACTION, C
THERMO-CALC (2008.05.27:16.59) :example 42b
DATABASE:TCFE6
P=1E5, N=1, W(C)=2E-3, W(MN)=2.5E-2;
1050

1000

950

900

TEMPERATURE_KELVIN
850

800
0 3 6 9 12 15 18 21
-3
10 MASS U-FRACTION, C
THERMO-CALC (2008.05.27:16.59) :example 42c
DATABASE:TCFE6
P=1E5, N=1, W(C)=2E-3, W(MN)=2.5E-2; 1:*FCC_A1
2:*CEMENTITE
1200 3:*BCC_A2

1150
2
1100 3
3

1050 3

1000
3
1 2 1
950

900

TEMPERATURE_KELVIN
850
2

800
0 2 4 6 8 10 12 14 16 18 20
10-3 MASS U-FRACTION, C
THERMO-CALC (2008.05.27:16.59) :example 42d
DATABASE:TCFE6
P=1E5, N=1, W(C)=2E-3, W(MN)=2.5E-2;
1200

1150

1100

1050

1000

950

900

TEMPERATURE_KELVIN
850

800
0 0.02 0.04 0.06 0.08
MASS U-FRACTION, C
THERMO-CALC (2008.05.27:16.59) :example 42e
DATABASE:TCFE6
P=1E5, N=1, W(C)=2E-3, W(MN)=2.5E-2; 1:*FCC_A1
2:*CEMENTITE
1200 3:*BCC_A2

1150
2
1100 3
3

1050 3

1000
3
1 2 1
950

900

TEMPERATURE_KELVIN
850
2

800
0 2 4 6 8 10 12 14 16 18 20
10-3 MASS U-FRACTION, C
43

Formation of Para-pearlite
(Calculation of Isothermal Section)
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Paraequilibrium calculation - Formation of Para-pearlite - Isothermal
SYS: @@
SYS: @@ Fe-Mn-C system at 700 C
SYS: @@
SYS: set-log ex43,,,
SYS: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: d-mater
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
Database /TCFE6/: tcfe6
Major element or alloy: fe
Composition input in mass (weight) percent? /Y/: Y
1st alloying element: c 0.1
2nd alloying element: mn 2
Next alloying element:
Temperature (C) /1000/: 700
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED

This database has following phases for the defined system

LIQUID:L BCC_A2 FCC_A1

HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M5C2 KSI_CARBIDE FE4N_LP1
FECN_CHI LAVES_PHASE_C14

Reject phase(s) /NONE/: graphite m5c2

GRAPHITE M5C2 REJECTED
Reject phase(s) /NONE/: NONE
Restore phase(s): /NONE/: NONE
........................................................

The following phases are retained in this system:

LIQUID:L BCC_A2 FCC_A1

HCP_A3 DIAMOND_FCC_A4 CEMENTITE
M23C6 M7C3 KSI_CARBIDE
FE4N_LP1 FECN_CHI LAVES_PHASE_C14

........................................................

List of references for assessed data

Conditions:
T=973.15, W(C)=1E-3, W(MN)=2E-2, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 973.15 K ( 700.00 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.56256E+01
Total Gibbs energy -4.11739E+04, Enthalpy 2.46047E+04, Volume 7.28123E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 4.6312E-03 1.0000E-03 1.2824E-01 -1.6618E+04 SER
FE 9.7512E-01 9.7900E-01 6.6199E-03 -4.0599E+04 SER
MN 2.0250E-02 2.0000E-02 1.0082E-04 -7.4457E+04 SER

BCC_A2 Status ENTERED Driving force 0.0000E+00

Moles 7.8346E-01, Mass 4.3734E+01, Volume fraction 7.8722E-01 Mass fractions:
FE 9.86998E-01 MN 1.29345E-02 C 6.74179E-05

FCC_A1 Status ENTERED Driving force 0.0000E+00

Moles 2.1654E-01, Mass 1.1892E+01, Volume fraction 2.1278E-01 Mass fractions:
FE 9.49585E-01 MN 4.59849E-02 C 4.42980E-03
POLY_3: @@
POLY_3: @@ change the status of component C to SPECIAL and work with u-fractions
POLY_3: @@
POLY_3: c-s comp c
... the command in full is CHANGE_STATUS
Status: /ENTERED/: spe
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 11486 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: s-a-v 1 w(c) 0 0.08
... the command in full is SET_AXIS_VARIABLE
Increment /.002/: 2.5E-04
POLY_3: s-a-v 2 w(mn) 0 0.1
... the command in full is SET_AXIS_VARIABLE
Increment /.0025/: .0025
POLY_3: l-a-v
... the command in full is LIST_AXIS_VARIABLE
Axis No 1: W(C) Min: 0 Max: 8E-2 Inc: 2.5E-4
Axis No 2: W(MN) Min: 0 Max: 0.1 Inc: 2.5E-3
POLY_3: sa tcex43a y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 3.082E-02 1.466E-02

BCC_A2
** CEMENTITE
*** Buffer saved on file: tcex43a.POLY3
Calculated 18 equilibria

Phase region boundary 2 at: 3.082E-02 1.466E-02

BCC_A2
** CEMENTITE
Calculated. 11 equilibria

Phase region boundary 3 at: 3.082E-02 3.943E-02

BCC_A2
** CEMENTITE
** FCC_A1

Phase region boundary 4 at: 3.392E-03 1.781E-02

BCC_A2
** FCC_A1
Calculated 34 equilibria

:
:
:

Phase region boundary 40 at: 3.590E-01 9.750E-02

CEMENTITE
** DIAMOND_FCC_A4
Calculated 42 equilibria

Phase region boundary 41 at: 3.590E-01 9.750E-02

CEMENTITE
** DIAMOND_FCC_A4
Calculated. 95 equilibria
Terminating at known equilibrium

Phase region boundary 42 at: 3.590E-01 9.750E-02

CEMENTITE
** DIAMOND_FCC_A4
Calculated 42 equilibria

Phase region boundary 43 at: 3.590E-01 9.750E-02

CEMENTITE
** DIAMOND_FCC_A4
Calculated. 95 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: tcex43a.POLY3
CPU time for maping 14 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-lab e
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 43a
POST: s-ax-text x N MASS U-FRACTION, C
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-ax-text y N MASS U-FRACTION, MN
... the command in full is SET_AXIS_TEXT_STATUS
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:@?
POST:
POST: make tcex43 y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: b
... the command in full is BACK
POLY_3: read tcex43a
... the command in full is READ_WORKSPACES
POLY_3: s-a-v 1 w(mn) 0 0.1
... the command in full is SET_AXIS_VARIABLE
Increment /.0025/: .0025
POLY_3: s-a-v 2 none
... the command in full is SET_AXIS_VARIABLE
POLY_3: sa tcex43b y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: para
This command calculates a paraequilibrium between two phases.
You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc
Name of second phase: bcc
Fast diffusing component: /C/: C
Fast diffusing component: /NONE/:
Output during stepping is:
axis value, phase amounts, u-fractions of interstitial(s) in phase 1 and 2,
and LNACR value(s) of interstitial(s)

Phase Region from 0.200000E-01 for:

BCC_A2
FCC_A1
2.000000E-02 0.165 0.835 2.571485E-02 4.910396E-04 -1.652126E+00
1.750000E-02 0.148 0.852 2.818000E-02 5.485823E-04 -1.524121E+00
1.500000E-02 0.135 0.865 3.063880E-02 6.079802E-04 -1.404111E+00
1.250000E-02 0.123 0.877 3.309067E-02 6.692476E-04 -1.290883E+00
1.000000E-02 0.113 0.887 3.553566E-02 7.324129E-04 -1.183465E+00
7.500000E-03 0.104 0.896 3.797362E-02 7.974991E-04 -1.081091E+00
5.000000E-03 0.096 0.904 4.040445E-02 8.645295E-04 -9.831360E-01
2.500000E-03 0.089 0.911 4.282805E-02 9.335273E-04 -8.890905E-01
2.500000E-09 0.082 0.918 4.524437E-02 1.004515E-03 -7.985285E-01

Phase Region from 0.200000E-01 for:

BCC_A2
FCC_A1
2.000000E-02 0.165 0.835 2.571485E-02 4.910396E-04 -1.652126E+00
2.250000E-02 0.185 0.815 2.324342E-02 4.353248E-04 -1.789740E+00
2.500000E-02 0.209 0.791 2.076601E-02 3.814145E-04 -1.939115E+00
2.750000E-02 0.241 0.759 1.828295E-02 3.292857E-04 -2.103233E+00
3.000000E-02 0.282 0.718 1.579466E-02 2.789151E-04 -2.286396E+00
3.250000E-02 0.338 0.662 1.330158E-02 2.302795E-04 -2.495141E+00
3.500000E-02 0.420 0.580 1.080428E-02 1.833559E-04 -2.740125E+00
3.750000E-02 0.552 0.448 8.303377E-03 1.381213E-04 -3.040528E+00
4.000000E-02 0.798 0.202 5.799614E-03 9.455272E-05 -3.436595E+00
4.250000E-02 1.418 -0.418 3.293836E-03 5.262739E-05 -4.039594E+00
4.500000E-02 5.984 -4.984 7.870255E-04 1.232263E-05 -5.508458E+00
*** Buffer savend on file tcex43b.POLY3

*** ERROR 3 IN NS01AD

*** Numerical error
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Warning: maybe you should use MASS_FRACTION MN instead of W(MN)

Setting automatic diagram axis

POST: s-d-a x w(*,c)

... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-d-a y w(*,mn)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-tie 5
... the command in full is SET_TIELINE_STATUS
POST: set-title example 43b
POST: s-ax-text x N MASS U-FRACTION, C
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-ax-text y N MASS U-FRACTION, MN
... the command in full is SET_AXIS_TEXT_STATUS
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:@?
POST:
POST: app y tcex43
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: s-s x n 0 0.01
... the command in full is SET_SCALING_STATUS
POST: s-s y n 0 0.08
... the command in full is SET_SCALING_STATUS
POST: set-title example 43c
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:@?
POST:
POST: b
... the command in full is BACK
POLY_3: read tcex43b
... the command in full is READ_WORKSPACES
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=973.15, W(C)=1E-3, W(MN)=2E-2, P=1E5, N=1
DEGREES OF FREEDOM 0
POLY_3: s-c w(c)=0.008 w(mn)=0.07
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 11486 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
T=973.15, W(C)=8E-3, W(MN)=7E-2, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 973.15 K ( 700.00 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.42144E+01
Total Gibbs energy -4.19857E+04, Enthalpy 2.75863E+04, Volume 7.10872E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 3.5823E-02 8.0000E-03 1.8345E-01 -1.3721E+04 SER
FE 8.9565E-01 9.3000E-01 6.4227E-03 -4.0844E+04 SER
MN 6.8530E-02 7.0000E-02 1.4208E-04 -7.1681E+04 SER

FCC_A1 Status ENTERED Driving force 0.0000E+00

Moles 9.7022E-01, Mass 5.2881E+01, Volume fraction 9.7477E-01 Mass fractions:
FE 9.26648E-01 MN 6.69068E-02 C 6.44559E-03

CEMENTITE Status ENTERED Driving force 0.0000E+00

Moles 2.9780E-02, Mass 1.3330E+00, Volume fraction 2.5229E-02 Mass fractions:
FE 7.62802E-01 MN 1.70116E-01 C 6.70826E-02
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: para
This command calculates a paraequilibrium between two phases.
You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc
Name of second phase: cem
Fast diffusing component: /C/: C
Fast diffusing component: /NONE/:
NP(FCC) = 0.9928 with U-fractions C = 3.50068E-02
NP(CEM) = 0.0072 with U-fractions C = 3.33333E-01
All other compositions the same in both phases
Note: LIST-EQUILIBRIUM is not relevant
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: para
This command calculates a paraequilibrium between two phases.
You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc
Name of second phase: cem
Fast diffusing component: /C/: C
Fast diffusing component: /NONE/:
Output during stepping is:
axis value, phase amounts, u-fractions of interstitial(s) in phase 1 and 2,
and LNACR value(s) of interstitial(s)

Phase Region from 0.700000E-01 for:

CEMENTITE
FCC_A1
7.000000E-02 0.993 0.007 3.500676E-02 3.333333E-01 -1.512238E+00
6.750000E-02 0.993 0.007 3.491610E-02 3.333333E-01 -1.502576E+00
6.500000E-02 0.992 0.008 3.482586E-02 3.333333E-01 -1.492928E+00
6.250000E-02 0.992 0.008 3.473603E-02 3.333333E-01 -1.483293E+00
6.000000E-02 0.992 0.008 3.464662E-02 3.333333E-01 -1.473672E+00
5.750000E-02 0.991 0.009 3.455761E-02 3.333333E-01 -1.464066E+00
5.500000E-02 0.991 0.009 3.446901E-02 3.333333E-01 -1.454473E+00
5.250000E-02 0.991 0.009 3.438081E-02 3.333333E-01 -1.444894E+00
5.000000E-02 0.990 0.010 3.429302E-02 3.333333E-01 -1.435329E+00
4.750000E-02 0.990 0.010 3.420563E-02 3.333333E-01 -1.425778E+00
4.500000E-02 0.990 0.010 3.411864E-02 3.333333E-01 -1.416242E+00
4.250000E-02 0.990 0.010 3.403205E-02 3.333333E-01 -1.406719E+00
4.000000E-02 0.989 0.011 3.394585E-02 3.333333E-01 -1.397211E+00
3.750000E-02 0.989 0.011 3.386005E-02 3.333333E-01 -1.387717E+00
3.500000E-02 0.989 0.011 3.377464E-02 3.333333E-01 -1.378237E+00
3.250000E-02 0.988 0.012 3.368963E-02 3.333333E-01 -1.368772E+00
3.000000E-02 0.988 0.012 3.360500E-02 3.333333E-01 -1.359321E+00
2.750000E-02 0.988 0.012 3.352076E-02 3.333333E-01 -1.349884E+00
2.500000E-02 0.988 0.012 3.343690E-02 3.333333E-01 -1.340462E+00
2.250000E-02 0.987 0.013 3.335343E-02 3.333333E-01 -1.331054E+00
2.000000E-02 0.987 0.013 3.327034E-02 3.333333E-01 -1.321660E+00
1.750000E-02 0.987 0.013 3.318763E-02 3.333333E-01 -1.312282E+00
1.500000E-02 0.987 0.013 3.310530E-02 3.333333E-01 -1.302918E+00
1.250000E-02 0.986 0.014 3.302335E-02 3.333333E-01 -1.293568E+00
1.000000E-02 0.986 0.014 3.294177E-02 3.333333E-01 -1.284233E+00
7.500000E-03 0.986 0.014 3.286057E-02 3.333333E-01 -1.274913E+00
5.000000E-03 0.985 0.015 3.277974E-02 3.333333E-01 -1.265607E+00
2.500000E-03 0.985 0.015 3.269928E-02 3.333333E-01 -1.256316E+00
2.500000E-09 0.985 0.015 3.261919E-02 3.333333E-01 -1.247040E+00

Phase Region from 0.700000E-01 for:

CEMENTITE
FCC_A1
7.000000E-02 0.993 0.007 3.500676E-02 3.333333E-01 -1.512238E+00
7.250000E-02 0.993 0.007 3.509783E-02 3.333333E-01 -1.521914E+00
7.500000E-02 0.993 0.007 3.518931E-02 3.333333E-01 -1.531604E+00
7.750000E-02 0.994 0.006 3.528122E-02 3.333333E-01 -1.541307E+00
8.000000E-02 0.994 0.006 3.537355E-02 3.333333E-01 -1.551024E+00
8.250000E-02 0.994 0.006 3.546630E-02 3.333333E-01 -1.560755E+00
8.500000E-02 0.995 0.005 3.555948E-02 3.333333E-01 -1.570499E+00
8.750000E-02 0.995 0.005 3.565309E-02 3.333333E-01 -1.580257E+00
9.000000E-02 0.995 0.005 3.574712E-02 3.333333E-01 -1.590028E+00
9.250000E-02 0.996 0.004 3.584159E-02 3.333333E-01 -1.599812E+00
9.500000E-02 0.996 0.004 3.593649E-02 3.333333E-01 -1.609610E+00
9.750000E-02 0.996 0.004 3.603182E-02 3.333333E-01 -1.619421E+00
1.000000E-01 0.997 0.003 3.612760E-02 3.333333E-01 -1.629246E+00
*** Buffer savend on file tcex43b.POLY3
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: s-d-a x w(*,c)

... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-d-a y w(*,mn)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-tie 5
... the command in full is SET_TIELINE_STATUS
POST: set-title example 43d
POST: s-ax-text x N MASS U-FRACTION, C
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-ax-text y N MASS U-FRACTION, MN
... the command in full is SET_AXIS_TEXT_STATUS
POST: app-e n
... the command in full is APPEND_EXPERIMENTAL_DATA
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST:@?
POST:
POST: s-s x n 0 0.01
... the command in full is SET_SCALING_STATUS
POST: s-s y n 0 0.10
... the command in full is SET_SCALING_STATUS
POST: app-e y tcex43
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: set-title example 43e
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 28 seconds
THERMO-CALC (2008.05.27:16.59) :example 43a
DATABASE:TCFE6
T=973.15, P=1E5, N=1;
0.10 1:*CEMENTITE BCC_A2
6 2:*FCC_A1 BCC_A2
0.09 6 3:*FCC_A1 CEMENTITE
3
4:*DIAMOND_FCC_A4 CEMENTITE
5:*BCC_A2 FCC_A1
0.08 6:*CEMENTITE FCC_A1
2
55
0.07 2 3
0.06 6

0.05
4
4
0.04
0.03
5
2
2
1

MASS U-FRACTION, MN
0.02
4
0.01
1
1 1
4
0
0 0.02 0.04 0.06 0.08
MASS U-FRACTION, C
THERMO-CALC (2008.05.27:16.59) :example 43b
DATABASE:TCFE6
T=973.15, W(C)=1E-3, P=1E5, N=1.;
45

MASS U-FRACTION, MN
5
-3
10
0
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS U-FRACTION, C
THERMO-CALC (2008.05.27:16.59) :example 43c
DATABASE:TCFE6
T=973.15, W(C)=1E-3, P=1E5, N=1.; 1:*CEMENTITE BCC_A2
2:*FCC_A1 BCC_A2
0.08 3:*FCC_A1 CEMENTITE
4:*DIAMOND_FCC_A4 CEMENTITE
5
25 5:*BCC_A2 FCC_A1
0.07 2 6:*CEMENTITE FCC_A1
3

0.06
6
6

0.05

0.04

0.03
5
2
5
2
0.02

MASS U-FRACTION, MN
0.01
1
0 1
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS U-FRACTION, C
THERMO-CALC (2008.05.27:16.59) :example 43d
DATABASE:TCFE6
T=973.15, W(C)=1E-3, P=1E5, N=1;
0.10
0.09
0.08
0.07
0.06
0.05
0.04
0.03

MASS U-FRACTION, MN
0.02
0.01
0
0 0.02 0.04 0.06 0.08
MASS U-FRACTION, C
THERMO-CALC (2008.05.27:16.59) :example 43e
DATABASE:TCFE6
T=973.15, W(C)=1E-3, P=1E5, N=1; 1:*CEMENTITE BCC_A2
2:*FCC_A1 BCC_A2
0.10 3:*FCC_A1 CEMENTITE
4:*DIAMOND_FCC_A4 CEMENTITE
0.09 5:*BCC_A2 FCC_A1
6:*CEMENTITE FCC_A1
0.08
5
25
0.07 2 3
0.06 6

0.05
0.04
0.03
5
2
5
2

MASS U-FRACTION, MN
0.02
0.01
1
1
0
0 1 2 3 4 5 6 7 8 9 10
10-3 MASS U-FRACTION, C
44

Proof strength for an austenitic

stainless steel at elevated temperatures
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ Exploring the usage of variables and functions in order to predict
SYS: @@ properties e.g. Proof strength for an austenitic stainless
SYS: @@ steel (20-550C)
SYS:
SYS: go da
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw tcfe6
TDB_TCFE6: def-sys
ELEMENTS: fe c si mn cr ni mo cu n
FE C SI
MN CR NI
MO CU N
DEFINED
TDB_TCFE6: get
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’J-O. Andersson, Calphad, 11 (1987), 271-276; TRITA 0314; C-CR’
’P. Gustafson, Inst. Met. Res. (IM-2549, 1990); C-CU-FE’
’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C
-FE’
’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’
’J-O. Andersson, Calphad, 12 (1988), 1-8; TRITA 0317 (1986); C-MO’
:
:
:
’K. Frisk, TRITA-MAC 429 (1990); CR-MO-NI’
’P. Gustafson, TRITA-MAC 342 (1987); CR-FE-W’
’N. Saunders, COST 507 Report (1998); Cr-Ti’
’N. Saunders, COST 507 Report (1998); Al-Cu’
’L.F.S. Dumitrescu, M. Hillert and N. Saunders, J. Phase Equil., 19 (1998),
441-448; Fe-Ti’
’N. Saunders, COST 507 Report (1998); Mn-Ti’
’P. Gustafson, TRITA-MAC 354 (1987); C-Cr-Fe-Mo-W’
’I. Ansara, unpublished work (1991); Cr-Si’
’A. Bolcavage and U.R. Kattner, J. Phase Equil., 2, (1996); Nb-Ni’
-OK-
TDB_TCFE6:
TDB_TCFE6: go p-3
POLY version 3.32, Dec 2007
POLY_3:
POLY_3: s-c p=1e5,n=1,t=1353
POLY_3: s-c w(c)=0.0009,w(n)=0.0007,w(cr)=.246,w(ni)=0.2,w(mn)=0.013
POLY_3: s-c w(si)=0.013,w(cu)=0.0024,w(mo)=0.003
POLY_3: l-c
P=1E5, N=1, T=1353, W(C)=9E-4, W(N)=7E-4, W(CR)=0.246, W(NI)=0.2,
W(MN)=1.3E-2, W(SI)=1.3E-2, W(CU)=2.4E-3, W(MO)=3E-3
DEGREES OF FREEDOM 0
POLY_3: c-e
Using global minimization procedure
Calculated 37452 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 2 s, total time 3 s
POLY_3: l-e
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
P=1E5, N=1, T=1353, W(C)=9E-4, W(N)=7E-4, W(CR)=0.246, W(NI)=0.2,
W(MN)=1.3E-2, W(SI)=1.3E-2, W(CU)=2.4E-3, W(MO)=3E-3
DEGREES OF FREEDOM 0

Temperature 1353.00 K (1079.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.44622E+01
Total Gibbs energy -8.11773E+04, Enthalpy 3.59060E+04, Volume 7.33314E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 4.0809E-03 9.0000E-04 1.3015E-03 -7.4744E+04 SER
CR 2.5767E-01 2.4600E-01 2.7776E-03 -6.6217E+04 SER
CU 2.0569E-03 2.4000E-03 8.2064E-05 -1.0584E+05 SER
FE 5.0808E-01 5.2100E-01 1.1352E-03 -7.6282E+04 SER
MN 1.2887E-02 1.3000E-02 6.4090E-06 -1.3452E+05 SER
MO 1.7030E-03 3.0000E-03 6.1894E-05 -1.0901E+05 SER
N 2.7217E-03 7.0000E-04 1.5572E-07 -1.7634E+05 SER
NI 1.8559E-01 2.0000E-01 2.2145E-04 -9.4669E+04 SER
SI 2.5209E-02 1.3000E-02 3.5309E-08 -1.9303E+05 SER

FCC_A1#1 Status ENTERED Driving force 0.0000E+00

Moles 9.9414E-01, Mass 5.4199E+01, Volume fraction 9.9484E-01 Mass fractions:
FE 5.22768E-01 SI 1.30632E-02 CU 2.41167E-03
CR 2.43635E-01 MN 1.30395E-02 N 7.03404E-04
NI 2.00877E-01 MO 2.86724E-03 C 6.35548E-04

M23C6 Status ENTERED Driving force 0.0000E+00

Moles 5.8631E-03, Mass 2.6353E-01, Volume fraction 5.1567E-03 Mass fractions:
CR 7.32446E-01 MO 3.03034E-02 N 0.00000E+00
FE 1.57407E-01 NI 1.96875E-02 CU 0.00000E+00
C 5.52873E-02 MN 4.86874E-03 SI 0.00000E+00
POLY_3:
POLY_3: @@ Define some variables
POLY_3: enter-symb
Constant, variable, function or table? /FUNCTION/: variable
Name: cc
Function: 100*w(fcc,c)
&
POLY_3: ent var csi=100*w(fcc,si);
POLY_3: ent var cmn=100*w(fcc,mn);
POLY_3: ent var ccr=100*w(fcc,cr);
POLY_3: ent var cni=100*w(fcc,ni);
POLY_3: ent var cmo=100*w(fcc,mo);
POLY_3: ent var ccu=100*w(fcc,cu);
POLY_3: ent var cn=100*w(fcc,n);
POLY_3: ent var cfe=100*w(fcc,fe);
POLY_3: ent var cm23=100*bpw(m23c6);
POLY_3:
POLY_3: li-sy
DEFINED FUNCTIONS AND VARIABLES%
CC%=100*W(FCC_A1#1,C)
CSI%=100*W(FCC_A1#1,SI)
CMN%=100*W(FCC_A1#1,MN)
CCR%=100*W(FCC_A1#1,CR)
CNI%=100*W(FCC_A1#1,NI)
CMO%=100*W(FCC_A1#1,MO)
CCU%=100*W(FCC_A1#1,CU)
CN%=100*W(FCC_A1#1,N)
CFE%=100*W(FCC_A1#1,FE)
CM23%=100*BPW(M23C6)
POLY_3:
POLY_3: eval
Name(s): *
CC=6.3554801E-2
CSI=1.3063211
CMN=1.3039537
CCR=24.363471
CNI=20.087675
CMO=0.28672407
CCU=0.24116697
CN=7.0340367E-2
CFE=52.276793
CM23=0.48388543
POLY_3:
POLY_3: enter-symb
Constant, variable, function or table? /FUNCTION/: FUNCTION
Name: tc=t-273.15;
POLY_3:
POLY_3: @@ Enter empirical parameters as function of temperature
POLY_3: ent func bc=575-0.3686*tc;
POLY_3: ent func bsi=24.76+1.129e-4*tc*tc-0.09*tc;
POLY_3: ent func bmn=-1.4-0.007*tc;
POLY_3: ent func bcr=0.3-tc*7e-4;
POLY_3: ent func bni=5.3-tc*3.3e-3;
POLY_3: ent func bmo=6-tc*3.3e-3;
POLY_3: ent func bcu=-14+0.0116*tc;
POLY_3: ent func bn=937-2.74e-6*tc*tc*tc+5.24e-3*tc*tc-3.08*tc;
POLY_3: ent func bm23=48+0.0135*tc;
POLY_3: ent func at=1.68+4.248e-6*tc*tc-4.33e-3*tc;
POLY_3:
POLY_3: li-symb *
DEFINED FUNCTIONS AND VARIABLES%
CC%=100*W(FCC_A1#1,C)
CSI%=100*W(FCC_A1#1,SI)
CMN%=100*W(FCC_A1#1,MN)
CCR%=100*W(FCC_A1#1,CR)
CNI%=100*W(FCC_A1#1,NI)
CMO%=100*W(FCC_A1#1,MO)
CCU%=100*W(FCC_A1#1,CU)
CN%=100*W(FCC_A1#1,N)
CFE%=100*W(FCC_A1#1,FE)
CM23%=100*BPW(M23C6)
TC=T-273.15
BC=575-.3686*TC
BSI=24.76+1.129E-04*TC*TC-.09*TC
BMN=-1.4-.007*TC
BCR=.3-TC*7E-04
BNI=5.3-TC*.0033
BMO=6-TC*.0033
BCU=-14+.0116*TC
BN=937-2.74E-06*TC*TC*TC+.00524*TC*TC-3.08*TC
BM23=48+.0135*TC
AT=1.68+4.248E-06*TC*TC-.00433*TC
POLY_3:
POLY_3: eval
Name(s): *
CC=6.3554801E-2
CSI=1.3063211
CMN=1.3039537
CCR=24.363471
CNI=20.087675
CMO=0.28672407
CCU=0.24116697
CN=7.0340367E-2
CFE=52.276793
CM23=0.48388543
TC=1079.85
BC=176.96729
BSI=59.223483
BMN=-8.95895
BCR=-0.455895
BNI=1.736495
BMO=2.436495
BCU=-1.47374
BN=271.12745
BM23=62.577975
AT=1.9577404
POLY_3:
POLY_3: @@ Enter an empirical expression for the proof strength combining
POLY_3: @@ the variables and function parameters previuously entered.
POLY_3: ent
Constant, variable, function or table? /FUNCTION/: FUNCTION
Name: rp1
Function: at+bc*cc+bsi*csi+bmn*cmn+bni*cni;
POLY_3:
POLY_3: ent
Constant, variable, function or table? /FUNCTION/: FUNCTION
Name: rp2
Function: bcr*ccr+bmo*cmo+bcu*ccu+bn*cn+bm23*cm23;
POLY_3:
POLY_3: ent func rp02=rp1+rp2;
POLY_3:
POLY_3: eval
Name(s): *
CC=6.3554801E-2
CSI=1.3063211
CMN=1.3039537
CCR=24.363471
CNI=20.087675
CMO=0.28672407
CCU=0.24116697
CN=7.0340367E-2
CFE=52.276793
CM23=0.48388543
TC=1079.85
BC=176.96729
BSI=59.223483
BMN=-8.95895
BCR=-0.455895
BNI=1.736495
BMO=2.436495
BCU=-1.47374
BN=271.12745
BM23=62.577975
AT=1.9577404
RP1=113.76984
RP2=38.587774
RP02=152.35761
POLY_3:
POLY_3: @@ turn off the global minimization calculation and suspend
POLY_3: @@ all phases except fcc#1. This will speed up the calculation
POLY_3: @@ and doesn’t affect the results.
POLY_3: advanced
Which option? /STEP_AND_MAP/: glo
Settings for global minimization:
Use global minimization as much as possible /Y/: n,,,,
POLY_3:
POLY_3: c-s phase
Phase name(s): *
Status: /ENTERED/: sus
POLY_3:
POLY_3: c-s phase fcc#1=enter 1
POLY_3:
POLY_3: s-c t=500
POLY_3: c-e
Global equilibrium calculation turned off, you can turn it on with
ADVANCED_OPTIONS GLOBAL_MINIMIZATION Y,,,,,,,,
7 ITS, CPU TIME USED 0 SECONDS
POLY_3: l-e,,,
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE6

Conditions:
P=1E5, N=1, T=500, W(C)=9E-4, W(N)=7E-4, W(CR)=0.246, W(NI)=0.2,
W(MN)=1.3E-2, W(SI)=1.3E-2, W(CU)=2.4E-3, W(MO)=3E-3
DEGREES OF FREEDOM 0

Temperature 500.00 K ( 226.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.44622E+01
Total Gibbs energy -1.87430E+04, Enthalpy 9.33796E+03, Volume 7.00887E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 4.0809E-03 9.0000E-04 6.3735E-02 -1.1445E+04 SER
CR 2.5767E-01 2.4600E-01 2.3975E-01 -5.9371E+03 SER
CU 2.0569E-03 2.4000E-03 6.2527E-01 -1.9521E+03 SER
FE 5.0808E-01 5.2100E-01 3.3960E-02 -1.4062E+04 SER
MN 1.2887E-02 1.3000E-02 6.1504E-06 -4.9883E+04 SER
MO 1.7030E-03 3.0000E-03 6.4768E-02 -1.1378E+04 SER
N 2.7217E-03 7.0000E-04 5.4203E-14 -1.2699E+05 SER
NI 1.8559E-01 2.0000E-01 9.0077E-04 -2.9152E+04 SER
SI 2.5209E-02 1.3000E-02 1.2109E-15 -1.4279E+05 SER

FCC_A1#1 Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 5.4462E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 5.21000E-01 MN 1.30000E-02 CU 2.40000E-03
CR 2.46000E-01 SI 1.30000E-02 C 9.00000E-04
NI 2.00000E-01 MO 3.00000E-03 N 7.00000E-04
POLY_3: l-st
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED SER
CR ENTERED SER
CU ENTERED SER
FE ENTERED SER
MN ENTERED SER
MO ENTERED SER
N ENTERED SER
NI ENTERED SER
SI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1#1 ENTERED 0.00000000E+00 1.00000000E+00
SUSPENDED PHASES:
Z_PHASE SIGMA SIC R_PHASE P_PHASE PI NBNI3 MU_PHASE MSI MC_SHP MC_ETA M7C3
M6C M5SI3 M5C2 M3SI M3C2 M23C6 LAVES_PHASE_C14 KSI_CARBIDE HCP_A3#2 HCP_A3#1
GRAPHITE FECN_CHI FE8SI2C FE4N_LP1 FE2SI FCC_A1#2 DIAMOND_FCC_A4 CR3SI
CHI_A12 CEMENTITE BCC_A2 AL4C3 LIQUID GAS
*** STATUS FOR ALL SPECIES
C ENTERED MN ENTERED N3 ENTERED SIN4/3 ENTERED
CR ENTERED MO ENTERED NI ENTERED VA ENTERED
CU ENTERED N ENTERED SI ENTERED
FE ENTERED N2 ENTERED SI3N4 ENTERED
POLY_3: @?<Hit_return_to_continue>
POLY_3: s-a-v 1 t
Min value /0/: 200
Max value /1/: 1000
Increment /20/: 10
POLY_3:
POLY_3: save tcex44 y
POLY_3: @@ Step in temperature in order to evaluate proof strength
POLY_3: @@ as function of temperature.
POLY_3: step
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 500.000
POLY has calculated initial equilibrium

Phase Region from 500.000 for:

FCC_A1#1
Terminating at 1000.00
Calculated 53 equilibria

Phase Region from 500.000 for:

FCC_A1#1
Terminating at 200.000
Calculated 33 equilibria
*** Buffer saved on file: tcex44.POLY3
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a y rp02

POST: s-d-a x t-c
POST:
POST: @@ The plot device is set interactively
POST: @#1Plotformat
POST:
POST: s-p-f ##1,,,,,
POST:
POST: set-title example 44a
POST: plot
POST:
POST: @?<Hit_return_to_continue>
POST:
POST: s-s-s x n 0 500
POST:
POST: set-ras y
POST:
POST: set-title example 44b
POST: plot
POST:
POST: @?<Hit_return_to_continue>
POST:
POST: set-axis-length
AXIS (X, Y OR Z) : x
AXIS LENGTH /11.5/: 20
POST:
POST: set-axis-text-status
AXIS (X, Y OR Z) : y
AUTOMATIC AXIS TEXT (Y OR N) /N/: n
AXIS TEXT : Proof Strength (MPa)
POST:
POST: set-axis-text-status
AXIS (X, Y OR Z) : x
AUTOMATIC AXIS TEXT (Y OR N) /N/: n
AXIS TEXT : Temperature (Celcius)
POST:
POST: set-title example 44c
POST: plot
POST:
POST: @?<Hit_return_to_continue>
POST:
POST: set-plot-option
PLOT HEADER /Y/: Y
PLOT LOGO /Y/: Y
PLOT FOOTER /Y/: Y
WHITE-CONTOURED-PS-CHARS /N/: N
PLOT REMOTE EXPONENT(S) /Y/: Y
PLOT SYMBOLS AT NODE POINTS /0/: 0
SYMBOL SIZE /.1/: .1
WRITE CONDITIONS? /Y/: n
WRITE DATABASE NAME? /Y/:
Always initiate POST on re-entering: /Y/: set-title example 44d
POST: plot
POST:
POST: @?<Hit_return_to_continue>
CPU time 7 seconds
THERMO-CALC (2008.05.27:17.00) :example 44a
DATABASE:TCFE6
P=1E5, N=1, W(C)=9E-4, W(N)=7E-4, W(CR)=0.246, W(NI)=0.2, W(MN)=1.3E-2,
W(SI)=1.3E-2, W(CU)=2.4E-3, W(MO)=3E-3;
320

300

280

260

240

220

200

FUNCTION RP02
180

160

140
-200 0 200 400 600 800
TEMPERATURE_CELSIUS
THERMO-CALC (2008.05.27:17.00) :example 44b
DATABASE:TCFE6
P=1E5, N=1, W(C)=9E-4, W(N)=7E-4, W(CR)=0.246, W(NI)=0.2, W(MN)=1.3E-2,
W(SI)=1.3E-2, W(CU)=2.4E-3, W(MO)=3E-3;
320

300

280

260

240

220

200

FUNCTION RP02
180

160

140
0 100 200 300 400 500
TEMPERATURE_CELSIUS
THERMO-CALC (2008.05.27:17.00) :example 44c
DATABASE:TCFE6
P=1E5, N=1, W(C)=9E-4, W(N)=7E-4, W(CR)=0.246, W(NI)=0.2, W(MN)=1.3E-2,
W(SI)=1.3E-2, W(CU)=2.4E-3, W(MO)=3E-3;
320

300

280

260

240

220

200

Proof Strength (MPa)

180

160

140
0 50 100 150 200 250 300 350 400 450 500
Temperature (Celcius)
THERMO-CALC (2008.05.27:17.00) :example 44c
DATABASE:TCFE6

320

300

280

260

240

220

200

Proof Strength (MPa)

180

160

140
0 50 100 150 200 250 300 350 400 450 500
Temperature (Celcius)
45

3D-Diagram
with the gamma volume in the Fe-Cr-C system
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ This file calculates the gamma volume in the fe-cr-c system.
SYS: @@ Please note that in order to view the generated file, tcex45.wrl,
SYS: @@ it’s necessary to install a WRML(Wirtual Reality Modelling
SYS: @@ Language) viewer to the web browser in use. WRML viwers can be
SYS: @@ downloaded from e.g. www.parallelgraphics.com and www.sim.no
SYS:
SYS: set-log ex45,,,
SYS:
SYS: @@ Start with calculating the Fe-C side of the diagram
SYS: go data
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw ptern
... the command in full is SWITCH_DATABASE
Current database: TCS Public Ternary Alloys TDB v1

VA DEFINED
TDB_PTERN: def-sys fe c
... the command in full is DEFINE_SYSTEM
FE C DEFINED
TDB_PTERN: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317
-425, also in NPL Report DMA(A)195 Rev. August 1990’
’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984);
C-FE’
’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2;
Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’
’Byeong-Joo Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’J-O Andersson, Met. Trans A, Vol 19A, (1988) p 627-636 TRITA 0207 (1986);
C-CR-FE’
’W. Huang, TRITA-MAC 441 (1990), Fe-Mn-V-C ’
-OK-
TDB_PTERN:
TDB_PTERN: go poly
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=1373
... the command in full is SET_CONDITION
POLY_3: se-co n=1,p=1e5
... the command in full is SET_CONDITION
POLY_3: se-co x(c)=2e-2
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 553 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3:
POLY_3: s-a-v 1 x(c) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 t 800 1800 10
... the command in full is SET_AXIS_VARIABLE
POLY_3:
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: fcc
POLY_3:
POLY_3: save tcex45 y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 5.236E-01 1.137E+03

FCC_A1#1
** GRAPHITE
*** Buffer saved on file: tcex45.POLY3
Calculated. 14 equilibria

Phase region boundary 2 at: 5.155E-01 1.011E+03

** BCC_A2
FCC_A1#1
** GRAPHITE

Phase region boundary 3 at: 1.587E-02 1.011E+03

** BCC_A2
FCC_A1#1
Calculated 33 equilibria

Phase region boundary 4 at: 5.155E-01 1.011E+03

FCC_A1#1
** GRAPHITE
Calculated. 43 equilibria

:
:
:

Phase region boundary 10 at: 5.236E-01 1.137E+03

FCC_A1#1
** GRAPHITE
Calculated. 14 equilibria
Terminating at known equilibrium

Phase region boundary 11 at: 5.236E-01 1.137E+03

FCC_A1#1
** GRAPHITE
Calculated. 30 equilibria
Terminating at known equilibrium

Phase region boundary 12 at: 1.216E-01 1.463E+03

** LIQUID
FCC_A1#1
Calculated. 5 equilibria
Terminating at known equilibrium

Phase region boundary 13 at: 1.216E-01 1.463E+03

** LIQUID
FCC_A1#1
Calculated. 32 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: tcex45.POLY3
CPU time for maping 3 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x w(fcc,c)

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y te-k
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 45a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST:
POST: @@ Enter a table for the calculated data. In the first column put
POST: @@ the C content in the fcc phase, in the second Cr content which is "zero"
POST: @@ here, and in the last column the temperature.
POST: e-sym tab tab1
... the command in full is ENTER_SYMBOL
Variable(s): W(fcc,c),zero,T
&
POST: @@ Save the tabulated data on file
POST: tab tab1 fec.tab
... the command in full is TABULATE
POST: back
POLY_3:
POLY_3: @@ Next step is to calculate the Fe-Cr side of the diagram
POLY_3: go data
... the command in full is GOTO_MODULE
TDB_PTERN: rej-sys
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
TDB_PTERN: de-sys fe cr
... the command in full is DEFINE_SYSTEM
FE CR DEFINED
TDB_PTERN: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

POLY version 3.32, Dec 2007

POLY_3: s-c t=1373
... the command in full is SET_CONDITION
POLY_3: se-co n=1,p=1e5
... the command in full is SET_CONDITION
POLY_3: se-co x(cr)=2e-2
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 549 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3:
POLY_3: s-a-v 1 x(cr) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 t 800 1800 10
... the command in full is SET_AXIS_VARIABLE
POLY_3:
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: fcc
POLY_3:
POLY_3: save tcex45 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

Organizing start points

Using ADDED start equilibria

Working hard
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28

Phase region boundary 1 at: 1.067E-02 1.169E+03

BCC_A2
** FCC_A1
Calculated 11 equilibria

Phase region boundary 2 at: 1.067E-02 1.169E+03

BCC_A2
** FCC_A1
Calculated 92 equilibria

Phase region boundary 3 at: 4.322E-02 1.137E+03

BCC_A2
** FCC_A1
Calculated 89 equilibria

Phase region boundary 4 at: 4.322E-02 1.137E+03

BCC_A2
** FCC_A1
Calculated 33 equilibria

:
:
:

Phase region boundary 9 at: 1.051E-01 1.463E+03

BCC_A2
** FCC_A1
Calculated 58 equilibria

Phase region boundary 10 at: 1.051E-01 1.463E+03

BCC_A2
** FCC_A1
Calculated 43 equilibria

Phase region boundary 11 at: 9.912E-03 1.665E+03

BCC_A2
** FCC_A1
Calculated 14 equilibria

Phase region boundary 12 at: 9.912E-03 1.665E+03

BCC_A2
** FCC_A1
Calculated 86 equilibria
*** BUFFER SAVED ON FILE: tcex45.POLY3
CPU time for maping 5 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x W(fcc,cr)

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y te-k
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 45b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST:
POST: @@ Enter a table for the calculated data. In the first column put
POST: @@ the C content in the fcc phase, in the second the Cr content,
POST: @@ and in the last column the temperature.
POST: e-sym tab tab1
... the command in full is ENTER_SYMBOL
Variable(s): zero,W(fcc,cr),T
&
POST: @@ Save the tabulated data on file
POST: tab tab1 fecr.tab
... the command in full is TABULATE
POST:
POST: @@ Now let’s calculate the ternary projection of the fcc phase
POST: back
POLY_3: go data
... the command in full is GOTO_MODULE
TDB_PTERN: rej-sys
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
TDB_PTERN: de-sys fe cr c
... the command in full is DEFINE_SYSTEM
FE CR C
DEFINED
TDB_PTERN: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317
-425, also in NPL Report DMA(A)195 Rev. August 1990’
’J-O Andersson, Calphad Vol 11 (1987) p 271-276, TRITA 0314; C-CR’
’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984);
C-FE’
’J-O Andersson, B. Sundman, CALPHAD Vol 11, (1987), p 83-92 TRITA 0270
(1986); CR-FE’
’Byeong-Joo Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2;
Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’
’J-O Andersson, Met. Trans A, Vol 19A, (1988) p 627-636 TRITA 0207 (1986);
C-CR-FE’
’W. Huang, TRITA-MAC 441 (1990), Fe-Mn-V-C ’
-OK-
TDB_PTERN:
TDB_PTERN: go poly
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=1373
... the command in full is SET_CONDITION
POLY_3: se-co n=1,p=1e5
... the command in full is SET_CONDITION
POLY_3: se-co x(c)=.01
... the command in full is SET_CONDITION
POLY_3: se-co x(cr)=2e-2
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7985 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3:
POLY_3: s-a-v 1 x(c) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 x(cr) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3:
POLY_3: se-con t=1050
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7985 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=1100
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7985 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=1200
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7985 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=1300
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7985 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=1400
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7985 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=1500
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7985 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=1600
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7985 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=1700
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7985 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: fcc
POLY_3:
POLY_3: save fecrc y
... the command in full is SAVE_WORKSPACES
POLY_3:
POLY_3: map
Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 9.164E-03 1.915E-02

** BCC_A2
FCC_A1#1
Calculated 13 equilibria

Phase region boundary 2 at: 1.589E-01 2.205E-01

FCC_A1#1
** M7C3
Calculated. 6 equilibria

Phase region boundary 3 at: 1.646E-01 1.736E-01

** CEMENTITE
FCC_A1#1
** M7C3

Phase region boundary 4 at: 1.396E-01 8.004E-02

** CEMENTITE
FCC_A1#1
Calculated. 7 equilibria

:
:
:

Phase region boundary 67 at: 4.442E-02 2.213E-02

** LIQUID
FCC_A1#1
Calculated. 13 equilibria

Phase region boundary 68 at: 3.037E-02 1.325E-01

** LIQUID
** BCC_A2
FCC_A1#1

Phase region boundary 69 at: 1.198E-02 1.224E-01

** BCC_A2
FCC_A1#1
Calculated 26 equilibria

Phase region boundary 70 at: 3.037E-02 1.325E-01

** LIQUID
FCC_A1#1
Calculated 28 equilibria
*** BUFFER SAVED ON FILE: fecrc.POLY3
CPU time for maping 13 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x W(fcc,c)

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y W(fcc,cr)
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 45c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: back
POLY_3:
POLY_3: s-a-v 1 x(c) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 x(cr) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 3 T 800 2000 5
... the command in full is SET_AXIS_VARIABLE
POLY_3: se-con x(cr)=.1
... the command in full is SET_CONDITION
POLY_3: se-con x(c)=.01
... the command in full is SET_CONDITION
POLY_3: se-con t=1373
... the command in full is SET_CONDITION
POLY_3:
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7985 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: ad-ini 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: fcc
POLY_3:
POLY_3: map
Version R mapping is selected

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 1.777E-02 2.292E-02 1.050E+03

** BCC_A2
FCC_A1#1
** M7C3
CALCULATED 9 EQUILIBRIA

Phase region boundary 2 at: 2.658E-02 1.344E-02 1.022E+03

** BCC_A2
CEMENTITE
FCC_A1#1
** M7C3
SKIPPING LINE WITHOUT FCC_A1#1

Phase region boundary 2 at: 2.658E-02 1.344E-02 1.022E+03

** BCC_A2
** CEMENTITE
FCC_A1#1
CALCULATED 6 EQUILIBRIA
Phase region boundary 2 at: 3.184E-02 4.319E-03 1.007E+03
** BCC_A2
** CEMENTITE
FCC_A1#1
GRAPHITE
SKIPPING LINE WITHOUT FCC_A1#1

:
:
:

Phase region boundary 2 at: 2.521E-02 2.000E-02 1.436E+03

** LIQUID
** CEMENTITE
FCC_A1#1
Terminating at diagram limit
CALCULATED 7 EQUILIBRIA

Phase region boundary 2 at: 2.521E-02 2.000E-02 1.436E+03

** LIQUID
** CEMENTITE
FCC_A1#1
Terminating at known equilibrium
CALCULATED 6 EQUILIBRIA

Phase region boundary 2 at: 3.131E-02 1.000E-01 1.176E+03

FCC_A1#1
** M23C6
** M7C3
Terminating at known equilibrium
CALCULATED 21 EQUILIBRIA

Phase region boundary 2 at: 3.131E-02 1.000E-01 1.176E+03

FCC_A1#1
** M23C6
** M7C3
Terminating at known equilibrium
*** LAST BUFFER SAVED ON FILE: fecrc.POLY3
CPU time for maping 4 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x W(fcc,c)

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y W(fcc,cr)
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 45d
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Enter the table for the calculated data.
POST: e-sym tab tab1
... the command in full is ENTER_SYMBOL
Variable(s): W(fcc,c),W(fcc,cr),T;
POST:
POST: tab tab1 fecrc.tab
... the command in full is TABULATE
POST:
POST: @@ Set the axis variables and the axis text for the final diagram
POST: s-a-t-s x n
... the command in full is SET_AXIS_TEXT_STATUS
AXIS TEXT : Wei-Frac C
POST: s-a-t-s y n
... the command in full is SET_AXIS_TEXT_STATUS
AXIS TEXT : Wei-Frac Cr
POST:
POST: s-d-a z temp-c
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-t-s z n
... the command in full is SET_AXIS_TEXT_STATUS
AXIS TEXT : Temp C
POST:
POST: @@ Finally, create the 3D-diagram (or .wrl file) by merging data
POST: @@ from the different tables created and saved. This is accomplished
POST: @@ using the command "CREATE_3D_DIAGRAM". Also define the scaling
POST: @@ to be used in the 3D-diagram.
POST: cre-3d
... the command in full is CREATE_3D_PLOTFILE
Use current WORKSPACE (WS), TAB files or BOTH: /WS/: BOTH
The table must contain values for X,Y and Z axis
DEFINED CONSTANTS
ZERO=0
DEFINED FUNCTIONS AND VARIABLES%
TEMP_C=T-273.15
DEFINED TABLES
TAB1=W(FCC_A1#1,C), W(FCC_A1#1,CR), T
Table Name: tab1
Give TAB filename: /Cancel_to_finish/: fec.tab fecr.tab Cancel_to_finish
Output file: /3Dplot/: tcex45.wrl
X-AXIS SCALING FROM 0.0 TO XMAX /1/: .02
Y-AXIS SCALING FROM 0.0 TO YMAX /1/: .20
Z-AXIS SCALING, GIVE ZMIN /0/: 1000
Z-AXIS SCALING, GIVE ZMAX /2000/: 2000
It is possible to combine files by:
Copy Ter.tab+Bin1.tab+Bin2.tab+Bin3.tab Tmp.tab

Processing fec.tab
2.25120998E-11<X< 0.0202853996
0.<Y< 0.
1011.16998<Z< 1767.76001

Processing fecr.tab
0.<X< 0.
1.33885003E-09<Y< 0.114818998
1126.31006<Z< 1667.47998
POST:
POST:
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 35 seconds
THERMO-CALC (2008.05.27:17.00) :example 45a
DATABASE:PTERN
N=1, P=1E5
1800

1700

1600

1500

1400

1300

1200

TEMPERATURE_KELVIN
1100

1000
0 3 6 9 12 15 18 21
-3
10 W(FCC,C)
THERMO-CALC (2008.05.27:17.00) :example 45b
DATABASE:PTERN
N=1, P=1E5
1700

1600

1500

1400

1300

TEMPERATURE_KELVIN
1200

1100
0 0.02 0.04 0.06 0.08 0.10 0.12
W(FCC,CR)
THERMO-CALC (2008.05.27:17.01) :example 45c
DATABASE:PTERN
T=1700, N=1, P=1E5;
0.20
0.18
0.16
0.14
0.12
0.10
0.08

W(FCC,CR)
0.06
0.04
0.02
0
0 2 4 6 8 10 12 14 16 18 20
10-3 W(FCC,C)
THERMO-CALC (2008.05.27:17.01) :example 45d
DATABASE:PTERN
T=1700, N=1, P=1E5;
0.20
0.18
0.16
0.14
0.12
0.10
0.08

W(FCC,CR)
0.06
0.04
0.02
0
0 3 6 9 12 15 18 21
-3
10 W(FCC,C)
46

3D-Diagram
with the liquidus surface of the Fe-Cr-C system
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@This file calculates the Liquidus surface in the FE-CR-C system
SYS: @@ Please note that in order to view the generated files, tcex46_tri.wrl
SYS: @@ and tcex46_sqrt, it’s necessary to install a WRML(Wirtual Reality
SYS: @@ Modelling Language) viewer to the web browser in use. WRML viwers
SYS: @@ can be downloaded from e.g. www.parallelgraphics.com and
SYS: @@ www.sim.no
SYS:
SYS: set-log ex46,,
SYS:
SYS: @@ Start by calculating the Fe-C side of the diagram
SYS: go data
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw tcfe6
... the command in full is SWITCH_DATABASE
TDB_TCFE6: de-sys fe c
... the command in full is DEFINE_SYSTEM
FE C DEFINED
TDB_TCFE6: rej-ph * all
... the command in full is REJECT
LIQUID:L BCC_A2 FCC_A1
HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M5C2 KSI_CARBIDE FE4N_LP1
FECN_CHI LAVES_PHASE_C14 REJECTED
TDB_TCFE6: res-ph fcc,bcc,cem,gra,liq
... the command in full is RESTORE
FCC_A1 BCC_A2 CEMENTITE
GRAPHITE LIQUID:L RESTORED
TDB_TCFE6: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C
-FE’
’B. Uhrenius (1993-1994), International journal of refractory metals and
hard mater, Vol. 12, pp. 121-127; Molar volumes’
’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89;
Molar volumes’
’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’
’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’
-OK-
TDB_TCFE6:
TDB_TCFE6: go poly
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=1973
... the command in full is SET_CONDITION
POLY_3: se-co n=1,p=1e5
... the command in full is SET_CONDITION
POLY_3: se-co x(c)=2e-2
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 413 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: s-a-v 1 x(c) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 t 1300 5000 20
... the command in full is SET_AXIS_VARIABLE
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: liq
POLY_3:
POLY_3: save tcex46 y
... the command in full is SAVE_WORKSPACES
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 1.982E-02 1.759E+03

** LIQUID
FCC_A1
*** Buffer saved on file: tcex46.POLY3
Calculated. 2 equilibria

Phase region boundary 2 at: 1.599E-02 1.768E+03

** LIQUID
** BCC_A2
FCC_A1

Phase region boundary 3 at: 1.417E-02 1.768E+03

LIQUID
** BCC_A2
Calculated 15 equilibria

Phase region boundary 4 at: 1.599E-02 1.768E+03

** LIQUID
FCC_A1
Calculated. 19 equilibria

:
:
:

Phase region boundary 20 at: 8.317E-01 4.174E+03

LIQUID
** GRAPHITE
Calculated. 147 equilibria
Terminating at known equilibrium

Phase region boundary 21 at: 8.317E-01 4.174E+03

LIQUID
** GRAPHITE
Calculated 43 equilibria

Phase region boundary 22 at: 9.950E-01 4.749E+03

LIQUID
** GRAPHITE
Calculated. 179 equilibria
Terminating at known equilibrium

Phase region boundary 23 at: 9.950E-01 4.749E+03

LIQUID
** GRAPHITE
Calculated 18 equilibria
*** BUFFER SAVED ON FILE: tcex46.POLY3
CPU time for maping 5 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x w(liq,c)

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y te-c
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 46a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Enter a table for the calculated data. In the first column put
POST: @@ the C content in the liquid, in the second the Cr content,
POST: @@ and in the last column the temperature.
POST: e-sym tab tab1
... the command in full is ENTER_SYMBOL
Variable(s): W(liq,c),zero,Temp_c
&
POST: @@ Save the tabulated data on file
POST: tab tab1 fec_liq.tab
... the command in full is TABULATE
POST: back
POLY_3:
POLY_3: @@ Next calculate the Fe-Cr side of the diagram
POLY_3: go data
... the command in full is GOTO_MODULE
TDB_TCFE6: rej-sys
... the command in full is REJECT
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
TDB_TCFE6: de-sys fe cr
... the command in full is DEFINE_SYSTEM
FE CR DEFINED
TDB_TCFE6: rej-ph * all
... the command in full is REJECT
LIQUID:L BCC_A2 FCC_A1
HCP_A3 SIGMA CHI_A12
LAVES_PHASE_C14 CR3SI REJECTED
TDB_TCFE6: res-ph bcc,liq
... the command in full is RESTORE
BCC_A2 LIQUID:L RESTORED
TDB_TCFE6: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’B.-J. Lee, Calphad (1993); revison of Fe-Cr and Fe-Ni liquid’
’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’
’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89;
Molar volumes’
’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’
’J-O. Andersson and B. Sundman, Calphad, 11 (1987), 83-92; TRITA 0270
(1986); CR-FE’
-OK-
TDB_TCFE6:
TDB_TCFE6: go poly
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=2373
... the command in full is SET_CONDITION
POLY_3: se-co n=1,p=1e5
... the command in full is SET_CONDITION
POLY_3: se-co x(cr)=2e-2
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 274 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: s-a-v 1 x(cr) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 t 1500 2400 10
... the command in full is SET_AXIS_VARIABLE
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: liq
POLY_3:
POLY_3: save tcex46 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

POLY_3:
POLY_3: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 1.039E-02 1.809E+03

** LIQUID
BCC_A2
Calculated 14 equilibria

Phase region boundary 2 at: 1.039E-02 1.809E+03

** LIQUID
BCC_A2
Calculated 110 equilibria

Phase region boundary 3 at: 3.280E-01 1.802E+03

** LIQUID
BCC_A2
Calculated 43 equilibria

Phase region boundary 4 at: 3.280E-01 1.802E+03

** LIQUID
BCC_A2
Calculated 81 equilibria

:
:
:

Phase region boundary 21 at: 6.881E-01 2.007E+03

LIQUID
** BCC_A2
Calculated 83 equilibria
Phase region boundary 22 at: 6.881E-01 2.007E+03
LIQUID
** BCC_A2
Calculated 41 equilibria

Phase region boundary 23 at: 9.910E-01 2.176E+03

LIQUID
** BCC_A2
Calculated 106 equilibria

Phase region boundary 24 at: 9.910E-01 2.176E+03

LIQUID
** BCC_A2
Calculated 14 equilibria
*** BUFFER SAVED ON FILE: tcex46.POLY3
CPU time for maping 6 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x W(liq,cr)

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y te-c
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 46b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Enter a table for the calculated data. In the first column put
POST: @@ the C content in the liquid, in the second the Cr content,
POST: @@ and in the last column the temperature.
POST: e-sym tab tab1
... the command in full is ENTER_SYMBOL
Variable(s): zero,W(liq,cr),Temp_c
&
POST: @@ Save the tabulated data on file
POST: tab tab1 fecr_liq.tab
... the command in full is TABULATE
POST: back
POLY_3:
POLY_3: @@ Then calculate the Cr-C side of the diagram
POLY_3: go data
... the command in full is GOTO_MODULE
TDB_TCFE6: rej-sys
... the command in full is REJECT
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
TDB_TCFE6: de-sys c cr
... the command in full is DEFINE_SYSTEM
C CR DEFINED
TDB_TCFE6: rej-ph * all
... the command in full is REJECT
LIQUID:L BCC_A2 FCC_A1
HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M3C2 KSI_CARBIDE FE4N_LP1
SIGMA CHI_A12 LAVES_PHASE_C14
CR3SI REJECTED
TDB_TCFE6: res-ph bcc,liq,grap,m23,m7c,m3c2
... the command in full is RESTORE
BCC_A2 LIQUID:L GRAPHITE
M23C6 M7C3 M3C2
RESTORED
TDB_TCFE6: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’J-O. Andersson, Calphad, 11 (1987), 271-276; TRITA 0314; C-CR’
’B. Uhrenius (1993-1994), International journal of refractory metals and
hard mater, Vol. 12, pp. 121-127; Molar volumes’
’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’
’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89;
Molar volumes’
’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’
’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’P. Villars and L.D. Calvert (1985). Pearson´s handbook of
crystallographic data for intermetallic phases. Metals park, Ohio.
American Society for Metals; Molar volumes’
-OK-
TDB_TCFE6:
TDB_TCFE6: go poly
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=2373
... the command in full is SET_CONDITION
POLY_3: se-co n=1,p=1e5
... the command in full is SET_CONDITION
POLY_3: se-co x(cr)=1.5e-2
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 278 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: s-a-v 1 x(cr) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 t 1500 5000 10
... the command in full is SET_AXIS_VARIABLE
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: liq
POLY_3:
POLY_3: save tcex46 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

Organizing start points

Using ADDED start equilibria

Phase region boundary 1 at: 2.762E-01 2.670E+03

LIQUID
** GRAPHITE
Calculated. 61 equilibria

Phase region boundary 2 at: 3.108E-01 2.077E+03

LIQUID
** GRAPHITE
** M3C2

Phase region boundary 3 at: 6.108E-01 2.077E+03

LIQUID
** M3C2
Calculated. 7 equilibria

Phase region boundary 4 at: 6.354E-01 2.018E+03

LIQUID
** M3C2
** M7C3

:
:
:

Phase region boundary 22 at: 6.317E-01 2.031E+03

LIQUID
** M3C2
Calculated. 7 equilibria
Terminating at known equilibrium

Phase region boundary 23 at: 6.317E-01 2.031E+03

LIQUID
** M3C2
Calculated. 3 equilibria
Terminating at known equilibrium

Phase region boundary 24 at: 9.949E-01 2.162E+03

LIQUID
** BCC_A2
Calculated. 38 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 9.949E-01 2.162E+03
LIQUID
** BCC_A2
Calculated 14 equilibria
*** BUFFER SAVED ON FILE: tcex46.POLY3
CPU time for maping 4 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x w(liq,C)

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y temp-c
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 46c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Enter a table for the calculated data. In the first column put
POST: @@ the C content in the liquid, in the second the Cr content,
POST: @@ and in the last column the temperature.
POST: e-sym tab tab1
... the command in full is ENTER_SYMBOL
Variable(s): W(liq,c),W(liq,cr),Temp_c
&
POST: @@ Save the tabulated data on file
POST: tab tab1 crc_liq.tab
... the command in full is TABULATE
POST:
POST: back
POLY_3: @@ Finnaly, calculate a ternary projection of the Fe-Cr-C system
POLY_3: go data
... the command in full is GOTO_MODULE
TDB_TCFE6: rej-sys
... the command in full is REJECT
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
TDB_TCFE6: de-sys fe cr c
... the command in full is DEFINE_SYSTEM
FE CR C
DEFINED
TDB_TCFE6: rej-ph * all
... the command in full is REJECT
LIQUID:L BCC_A2 FCC_A1
HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M5C2 M3C2 KSI_CARBIDE
FE4N_LP1 FECN_CHI SIGMA
CHI_A12 LAVES_PHASE_C14 CR3SI
REJECTED
TDB_TCFE6: res-ph liq,fcc,bcc,m23,m7c,m3c2,gra,cem
... the command in full is RESTORE
LIQUID:L FCC_A1 BCC_A2
M23C6 M7C3 M3C2
GRAPHITE CEMENTITE RESTORED
TDB_TCFE6: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’J-O. Andersson, Calphad, 11 (1987), 271-276; TRITA 0314; C-CR’
’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C
-FE’
’B.-J. Lee, Calphad (1993); revison of Fe-Cr and Fe-Ni liquid’
’B. Uhrenius (1993-1994), International journal of refractory metals and
hard mater, Vol. 12, pp. 121-127; Molar volumes’
’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’
’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89;
Molar volumes’
’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’
’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’
’J-O. Andersson and B. Sundman, Calphad, 11 (1987), 83-92; TRITA 0270
(1986); CR-FE’
’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’J-O. Andersson, Metall. Trans. A, 19A (1988), 627-636 TRITA 0207 (1986);
C-CR-FE’
’J. Bratberg, Z. Metallkd., Vol 96 (2005), 335-344; Fe-Cr-Mo-C’
’P. Villars and L.D. Calvert (1985). Pearson´s handbook of
crystallographic data for intermetallic phases. Metals park, Ohio.
American Society for Metals; Molar volumes’
-OK-
TDB_TCFE6:
TDB_TCFE6: go poly
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=1373
... the command in full is SET_CONDITION
POLY_3: se-co n=1,p=1e5
... the command in full is SET_CONDITION
POLY_3: se-co x(c)=.01
... the command in full is SET_CONDITION
POLY_3: se-co x(cr)=2e-2
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7710 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3:
POLY_3: s-a-v 1 x(c) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 x(cr) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3:
POLY_3: se-con t=1600
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7710 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=1700
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7710 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=1800
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7710 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=1900
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7710 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=2000
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7710 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=2100
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7710 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=2200
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7710 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-co x(c)=.01
... the command in full is SET_CONDITION
POLY_3: se-co x(cr)=9e-2
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3:
POLY_3: se-con t=1900
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7710 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=2000
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7710 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-con t=2100
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7710 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: add-in 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: liq
POLY_3:
POLY_3: save fecrc y
... the command in full is SAVE_WORKSPACES
POLY_3:
POLY_3: map
Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 8.271E-02 2.328E-02

** LIQUID
FCC_A1#1
Calculated 11 equilibria

Phase region boundary 2 at: 8.271E-02 2.328E-02

** LIQUID
FCC_A1#1
Calculated. 23 equilibria

Phase region boundary 3 at: 6.085E-02 2.377E-01

** LIQUID
** BCC_A2
FCC_A1#1
Phase region boundary 4 at: 4.944E-02 2.509E-01
LIQUID
** BCC_A2
Calculated. 22 equilibria

:
:
:

Phase region boundary 52 at: 5.190E-03 7.168E-01

LIQUID
** BCC_A2
Calculated 20 equilibria

Phase region boundary 53 at: 5.190E-03 7.168E-01

LIQUID
** BCC_A2
Calculated 40 equilibria

Phase region boundary 54 at: 5.138E-03 8.727E-01

LIQUID
** BCC_A2
Calculated 26 equilibria

Phase region boundary 55 at: 5.138E-03 8.727E-01

LIQUID
** BCC_A2
Calculated 30 equilibria
*** BUFFER SAVED ON FILE: fecrc.POLY3
CPU time for maping 17 seconds
POLY_3:
POLY_3: s-a-v 1 x(c) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 x(cr) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 3 T 1000 3000 8
... the command in full is SET_AXIS_VARIABLE
POLY_3: se-con x(cr)=.6
... the command in full is SET_CONDITION
POLY_3: se-con x(c)=.01
... the command in full is SET_CONDITION
POLY_3: se-con t=1873
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7710 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: ad-ini 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: liq
POLY_3:
POLY_3: map
Version R mapping is selected

Organizing start points

Using ADDED start equilibria

Generating start point 1

Phase region boundary 1 at: 5.118E-02 2.000E-02 1.446E+03

** LIQUID
** CEMENTITE
FCC_A1#1
Terminating at diagram limit
CALCULATED 7 EQUILIBRIA

Phase region boundary 2 at: 5.118E-02 2.000E-02 1.446E+03

** LIQUID
** CEMENTITE
FCC_A1#1
CALCULATED 6 EQUILIBRIA

Phase region boundary 2 at: 8.299E-02 4.133E-02 1.467E+03

** LIQUID
** CEMENTITE
FCC_A1#1
M7C3

Phase region boundary 2 at: 3.000E-01 2.339E-01 1.467E+03

** LIQUID
** CEMENTITE
M7C3
Terminating at known equilibrium
CALCULATED 3 EQUILIBRIA

:
:
:

Phase region boundary 2 at: 1.036E-01 4.168E-01 1.582E+03

LIQUID
** BCC_A2
** M23C6
M7C3
SKIPPING LINE WITHOUT LIQUID#1

Phase region boundary 2 at: 1.036E-01 4.168E-01 1.582E+03

LIQUID
** BCC_A2
** M7C3
Terminating at known equilibrium
CALCULATED 13 EQUILIBRIA

Phase region boundary 2 at: 1.036E-01 4.168E-01 1.582E+03

LIQUID
** M23C6
** M7C3
*** SORRY CANNOT CONTINUE *** 4

CALCULATED 47 EQUILIBRIA

Phase region boundary 2 at: 3.427E-02 6.000E-01 1.660E+03

LIQUID
** BCC_A2
** M23C6
*** SORRY CANNOT CONTINUE *** 4

*** LAST BUFFER SAVED ON FILE: fecrc.POLY3

CPU time for maping 8 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x W(liq,c)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y W(liq,cr)
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 46d
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Enter the table for the calculated data.
POST: e-sym tab tab1
... the command in full is ENTER_SYMBOL
Variable(s): W(liq,c),W(liq,cr),Temp_c;
POST:
POST: @@ Save the table on file
POST: tab tab1 fecrc_liq.tab
... the command in full is TABULATE
POST:
POST: @@ Set the axis variables and the axis text for the final diagram
POST: s-a-t-s x n
... the command in full is SET_AXIS_TEXT_STATUS
AXIS TEXT : Wei-Frac C
POST: s-a-t-s y n
... the command in full is SET_AXIS_TEXT_STATUS
AXIS TEXT : Wei-Frac Cr
POST:
POST: s-d-a z temp-c
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-t-s z n
... the command in full is SET_AXIS_TEXT_STATUS
AXIS TEXT : Temp C
POST:
POST: @@ Specify the diagram type to be traingular
POST: s-d-t y,,,,,
... the command in full is SET_DIAGRAM_TYPE
POST:
POST: @@ Finally, create the 3D-diagram (or .wrl file) by merging data
POST: @@ from the different tables created and saved. This is accomplished
POST: @@ using the command "CREATE_3D_DIAGRAM". Also define the scaling
POST: @@ to be used in the 3D-diagram.
POST: cre-3d
... the command in full is CREATE_3D_PLOTFILE
Use current WORKSPACE (WS), TAB files or BOTH: /WS/: BOTH
The table must contain values for X,Y and Z axis
DEFINED CONSTANTS
ZERO=0
DEFINED FUNCTIONS AND VARIABLES%
TEMP_C=T-273.15
DEFINED TABLES
TAB1=W(LIQUID,C), W(LIQUID,CR), TEMP_C
Table Name: tab1
Give TAB filename: /Cancel_to_finish/: fec_liq.tab fecr_liq.tab crc_liq.tab Cancel_to
Output file: /3Dplot/: tcex46_tri.wrl
X-AXIS SCALING FROM 0.0 TO XMAX /1/: 1
Y-AXIS SCALING FROM 0.0 TO YMAX /1/: 1
Z-AXIS SCALING, GIVE ZMIN /0/: 1200
Z-AXIS SCALING, GIVE ZMAX /2000/: 4600
It is possible to combine files by:
Copy Ter.tab+Bin1.tab+Bin2.tab+Bin3.tab Tmp.tab

Processing fec_liq.tab
3.44290996E-09<X< 1.
0.<Y< 0.
1153.43994<Z< 4500.06982

Processing fecr_liq.tab
0.<X< 0.
1.17462995E-09<Y< 1.
1515.56006<Z< 1906.83997

Processing crc_liq.tab
3.48584006E-09<X< 1.
3.34357999E-08<Y< 1.
1533.06006<Z< 4492.14014
POST: ,,,,,,,
No such command, use HELP
POST:
POST: @@ Change the diagram type to obtain a squared diagram
POST: s-d-t n,,,,,
... the command in full is SET_DIAGRAM_TYPE
POST:
POST: @@ Create the squared 3D-diagram
POST: cre-3d
... the command in full is CREATE_3D_PLOTFILE
Use current WORKSPACE (WS), TAB files or BOTH: /WS/: BOTH
The table must contain values for X,Y and Z axis
DEFINED CONSTANTS
ZERO=0
DEFINED FUNCTIONS AND VARIABLES%
TEMP_C=T-273.15
DEFINED TABLES
TAB1=W(LIQUID,C), W(LIQUID,CR), TEMP_C
Table Name: tab1
Give TAB filename: /Cancel_to_finish/: fec_liq.tab fecr_liq.tab crc_liq.tab Cancel_to
Output file: /3Dplot/: tcex46_sqrt.wrl
X-AXIS SCALING FROM 0.0 TO XMAX /1/: .12
Y-AXIS SCALING FROM 0.0 TO YMAX /1/: 1
Z-AXIS SCALING, GIVE ZMIN /0/: 1200
Z-AXIS SCALING, GIVE ZMAX /2000/: 2200
It is possible to combine files by:
Copy Ter.tab+Bin1.tab+Bin2.tab+Bin3.tab Tmp.tab

Processing fec_liq.tab
3.44290996E-09<X< 1.
0.<Y< 0.
1153.43994<Z< 4500.06982

Processing fecr_liq.tab
0.<X< 0.
1.17462995E-09<Y< 1.
1515.56006<Z< 1906.83997

Processing crc_liq.tab
3.48584006E-09<X< 1.
3.34357999E-08<Y< 1.
1533.06006<Z< 4492.14014
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 57 seconds
THERMO-CALC (2008.05.27:17.01) :example 46a
DATABASE:TCFE6
N=1, P=1E5
4500

4000

3500

3000

2500

2000

TEMPERATURE_CELSIUS
1500

1000
0 0.2 0.4 0.6 0.8 1.0
W(LIQ,C)
THERMO-CALC (2008.05.27:17.01) :example 46b
DATABASE:TCFE6
N=1, P=1E5
1950

1900

1850

1800

1750

1700

1650

1600

TEMPERATURE_CELSIUS
1550

1500
0 0.2 0.4 0.6 0.8 1.0
W(LIQ,CR)
THERMO-CALC (2008.05.27:17.01) :example 46c
DATABASE:TCFE6
N=1, P=1E5
4500

4000

3500

3000

2500

TEMPERATURE_CELSIUS
2000

1500
0 0.2 0.4 0.6 0.8 1.0
W(LIQ,C)
THERMO-CALC (2008.05.27:17.02) :example 46d
DATABASE:TCFE6
T=2100, N=1, P=1E5;
1.0
0.9
0.8
0.7
0.6
0.5
0.4

W(LIQ,CR)
0.3
0.2
0.1
0
0 0.02 0.04 0.06 0.08 0.10 0.12 0.14
W(LIQ,C)
47

3D-Diagram
A quarternay diagram with the gamma volume in the
Fe-Cr-V-C system at 1373K
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 15-05-08 16:38:21
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ This file calculated the gamma volume in fe-cr-v-c systeam at 1100C
SYS: @@ Please note that in order to view the generated file, tcex47.wrl,
SYS: @@ it’s necessary to install a WRML(Wirtual Reality Modelling
SYS: @@ Language) viewer to web browser in use. WRML viwers can be
SYS: @@ downloaded witout any cost from e.g. www.parallelgraphics.com
SYS: @@ and www.sim.no
SYS:
SYS: set-log ex47
Heading:
SYS: @@ Calculate the Fe-Cr-C side of the diagram
SYS: go data
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw PTERN
... the command in full is SWITCH_DATABASE
Current database: TCS Public Ternary Alloys TDB v1

VA DEFINED
TDB_PTERN: rej-sys
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
TDB_PTERN: de-sys fe cr c
... the command in full is DEFINE_SYSTEM
FE CR C
DEFINED
TDB_PTERN: rej-ph * all
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
HCP_A3 GRAPHITE SIGMA
CEMENTITE M3C2 M7C3
M23C6 V3C2 REJECTED
TDB_PTERN: res-ph fcc,bcc,m23,m7,cem
... the command in full is RESTORE
FCC_A1 BCC_A2 M23C6
M7C3 CEMENTITE RESTORED
TDB_PTERN: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317
-425, also in NPL Report DMA(A)195 Rev. August 1990’
’Byeong-Joo Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984);
C-FE’
’J-O Andersson, B. Sundman, CALPHAD Vol 11, (1987), p 83-92 TRITA 0270
(1986); CR-FE’
’J-O Andersson, Calphad Vol 11 (1987) p 271-276, TRITA 0314; C-CR’
’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2;
Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’
’J-O Andersson, Met. Trans A, Vol 19A, (1988) p 627-636 TRITA 0207 (1986);
C-CR-FE’
-OK-
TDB_PTERN:
TDB_PTERN: go poly
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

Organizing start points

Using ADDED start equilibria

Generating start point 1

Generating start point 2

Phase region boundary 1 at: 1.805E-01 1.817E-01

FCC_A1#1
** M7C3
*** Buffer saved on file: tcex47.POLY3
Calculated. 5 equilibria

Phase region boundary 2 at: 1.863E-01 1.489E-01

** CEMENTITE
FCC_A1#1
** M7C3

Phase region boundary 3 at: 1.613E-01 8.640E-02

** CEMENTITE
FCC_A1#1
Calculated 20 equilibria

Phase region boundary 4 at: 1.863E-01 1.489E-01

FCC_A1#1
** M7C3
Calculated. 22 equilibria

:
:
:

Phase region boundary 6 at: 1.137E-01 3.157E-01

FCC_A1#1
** M23C6
Calculated. 5 equilibria

Phase region boundary 7 at: 1.118E-01 3.463E-01

** BCC_A2
FCC_A1#1
** M23C6

Phase region boundary 8 at: 1.028E-02 1.941E-01

** BCC_A2
FCC_A1#1
Calculated 28 equilibria

Phase region boundary 9 at: 1.805E-01 1.817E-01

FCC_A1#1
** M7C3
Calculated. 18 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: tcex47.POLY3
CPU time for maping 2 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x x(fcc,c)

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y x(fcc,cr)
... the command in full is SET_DIAGRAM_AXIS
POST: s-s-s x n 0 .1
... the command in full is SET_SCALING_STATUS
POST: s-s-s y n 0 .2
... the command in full is SET_SCALING_STATUS
POST: set-title example 47a
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Enter a table for the calculated data. In the first column put
POST: @@ the Cr content in the fcc phase, in the second V content which is "zero"
POST: @@ here, and in the last column the C content of the fcc phase.
POST: e-sym tab tab1
... the command in full is ENTER_SYMBOL
Variable(s): x(fcc,c),x(fcc,cr),ZERO
&
POST: @@ Save the tabulated data on file
POST: tab tab1 fecrc_1373.tab
... the command in full is TABULATE
POST: back
POLY_3:
POLY_3: @@ Calculate the Fe-Cr-V side of the diagram
POLY_3: go data
... the command in full is GOTO_MODULE
TDB_PTERN: rej-sys
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
TDB_PTERN: de-sys fe cr v
... the command in full is DEFINE_SYSTEM
FE CR V
DEFINED
TDB_PTERN: rej-ph * all
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
HCP_A3 SIGMA REJECTED
TDB_PTERN: res-ph bcc,fcc
... the command in full is RESTORE
BCC_A2 FCC_A1 RESTORED
TDB_PTERN: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317
-425, also in NPL Report DMA(A)195 Rev. August 1990’
’J-O Andersson, B. Sundman, CALPHAD Vol 11, (1987), p 83-92 TRITA 0270
(1986); CR-FE’
’W. Huang, TRITA-MAC 432 (Rev 1989,1990); FE-V’
’J-O Andersson, CALPHAD Vol 7, (1983), p 305-315 (parameters revised 1986
due to new decription of V) TRITA 0201 (1982); FE-V’
-OK-
TDB_PTERN:
TDB_PTERN: go poly
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=1373
... the command in full is SET_CONDITION
POLY_3: se-co n=1,p=1e5
... the command in full is SET_CONDITION
POLY_3: se-co x(v)=.005
... the command in full is SET_CONDITION
POLY_3: se-co x(cr)=.005
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 3954 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3:
POLY_3: s-a-v 1 x(v) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 x(cr) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: add-in 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: fcc
POLY_3: save tcex47 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

POLY_3: map
Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Generating start point 1

Generating start point 2
Generating start point 3
Generating start point 4

Phase region boundary 1 at: 6.770E-03 9.646E-02

** BCC_A2
FCC_A1
Calculated 9 equilibria

Phase region boundary 2 at: 6.770E-03 9.646E-02

** BCC_A2
FCC_A1
Calculated 18 equilibria

Phase region boundary 3 at: 1.681E-02 4.915E-03

** BCC_A2
FCC_A1
Calculated 17 equilibria

Phase region boundary 4 at: 1.681E-02 4.915E-03

** BCC_A2
FCC_A1
Calculated 27 equilibria
*** BUFFER SAVED ON FILE: tcex47.POLY3
CPU time for maping 1 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x x(fcc,v)

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y x(fcc,cr)
... the command in full is SET_DIAGRAM_AXIS
POST: s-s-s x n 0 .05
... the command in full is SET_SCALING_STATUS
POST: s-s-s y n 0 .2
... the command in full is SET_SCALING_STATUS
POST: set-title example 47b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Enter a table for the calculated data. In the first column put
POST: @@ the Cr content in the fcc phase, in the second V content which is "zero"
POST: @@ here, and in the last column the C content of the fcc phase.
POST: e-sym tab tab2
... the command in full is ENTER_SYMBOL
Variable(s): zero,x(fcc,cr),x(fcc,v)
&
POST: @@ Save the tabulated data on file
POST: tab tab2 fecrv_1373.tab
... the command in full is TABULATE
POST: back
POLY_3:
POLY_3: @@ Calculate the Fe-C-V side of the diagram
POLY_3: go data
... the command in full is GOTO_MODULE
TDB_PTERN: rej-sys
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
TDB_PTERN: de-sys fe v C
... the command in full is DEFINE_SYSTEM
FE V C
DEFINED
TDB_PTERN: rej-ph * all
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
HCP_A3 GRAPHITE SIGMA
CEMENTITE M7C3 M23C6
V3C2 REJECTED
TDB_PTERN: res-ph fcc,bcc,v3c2,cem,hcp
... the command in full is RESTORE
FCC_A1 BCC_A2 V3C2
CEMENTITE HCP_A3 RESTORED
TDB_PTERN: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317
-425, also in NPL Report DMA(A)195 Rev. August 1990’
’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984);
C-FE’
’W. Huang, TRITA-MAC 431 (1990); C-V’
’W. Huang, TRITA-MAC 432 (Rev 1989,1990); FE-V’
’W. Huang, TRITA-MAC 432 (1990); C-Fe-V’
’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2;
Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’
’J-O Andersson, CALPHAD Vol 7, (1983), p 305-315 (parameters revised 1986
due to new decription of V) TRITA 0201 (1982); FE-V’
’W. Huang, TRITA-MAC 441 (1990), Fe-Mn-V-C ’
-OK-
TDB_PTERN:
TDB_PTERN: go poly
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=1373
... the command in full is SET_CONDITION
POLY_3: se-co n=1,p=1e5
... the command in full is SET_CONDITION
POLY_3: se-co x(C)=.005
... the command in full is SET_CONDITION
POLY_3: se-co x(v)=.005
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 5595 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3:
POLY_3: s-a-v 1 x(c) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 x(v) 0 1 .01
... the command in full is SET_AXIS_VARIABLE
POLY_3: add-in 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: fcc
POLY_3:
POLY_3: save tcex47 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

POLY_3: map
Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Working hard
Generating start point 1
Generating start point 2

Phase region boundary 1 at: 2.874E-03 2.701E-02

** BCC_A2
FCC_A1#1
Calculated 10 equilibria

Phase region boundary 2 at: 2.874E-03 2.701E-02

** BCC_A2
FCC_A1#1
Calculated. 2 equilibria
Calculated 2 equilibria

Phase region boundary 3 at: 2.874E-03 2.701E-02

** BCC_A2
FCC_A1#1
Calculated. 2 equilibria

Phase region boundary 4 at: 3.520E-03 2.936E-02

** BCC_A2
FCC_A1#1
** FCC_A1#2

Phase region boundary 5 at: 2.262E-01 2.869E-01

FCC_A1#1
** FCC_A1#2
Calculated. 8 equilibria

Phase region boundary 6 at: 2.937E-01 2.705E-01

** CEMENTITE
FCC_A1#1
** FCC_A1#2

Phase region boundary 7 at: 1.682E-01 2.311E-03

** CEMENTITE
FCC_A1#1
Calculated 26 equilibria

Phase region boundary 8 at: 3.520E-03 2.936E-02

** BCC_A2
FCC_A1#1
Calculated 15 equilibria
*** BUFFER SAVED ON FILE: tcex47.POLY3
CPU time for maping 1 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x x(fcc,c)

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y x(fcc,v)
... the command in full is SET_DIAGRAM_AXIS
POST: s-s-s x n 0 .1
... the command in full is SET_SCALING_STATUS
POST: s-s-s y n 0 .1
... the command in full is SET_SCALING_STATUS
POST: set-title example 47c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Enter a table for the calculated data. In the first column put
POST: @@ the Cr content in the fcc phase, in the second V content which is "zero"
POST: @@ here, and in the last column the C content of the fcc phase.
POST: e-sym tab tab3
... the command in full is ENTER_SYMBOL
Variable(s): x(fcc,c),zero,x(fcc,v)
&
POST: @@ Save the tabulated data on file
POST: tab tab3 fevc_1373.tab
... the command in full is TABULATE
POST: back
POLY_3:
POLY_3: @@ Calculate the Cr-V-C side of the diagram
POLY_3: go data
... the command in full is GOTO_MODULE
TDB_PTERN: rej-sys
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
TDB_PTERN: de-sys cr v C
... the command in full is DEFINE_SYSTEM
CR V C
DEFINED
TDB_PTERN: @@No fcc phase in this system we skip this calc
TDB_PTERN:
TDB_PTERN: @@ Next calculate a projection of the Fe-Cr-V-C system
TDB_PTERN: go data
... the command in full is GOTO_MODULE
*** You have not executed the GET_DATA command

TDB_PTERN: rej-sys
... the command in full is REJECT
VA DEFINED
REINITIATING GES5 .....
TDB_PTERN: de-sys fe cr v C
... the command in full is DEFINE_SYSTEM
FE CR V
C DEFINED
TDB_PTERN: rej-ph * all
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
HCP_A3 GRAPHITE SIGMA
CEMENTITE M3C2 M7C3
M23C6 V3C2 REJECTED
TDB_PTERN: res-ph fcc,bcc,hcp,m23,fcc,bcc,m23,m7,cem,v3c2
... the command in full is RESTORE
FCC_A1 BCC_A2 HCP_A3
M23C6 M7C3 CEMENTITE
V3C2 RESTORED
TDB_PTERN: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317
-425, also in NPL Report DMA(A)195 Rev. August 1990’
’Byeong-Joo Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984);
C-FE’
’W. Huang, TRITA-MAC 431 (1990); C-V’
’J-O Andersson, B. Sundman, CALPHAD Vol 11, (1987), p 83-92 TRITA 0270
(1986); CR-FE’
’W. Huang, TRITA-MAC 432 (Rev 1989,1990); FE-V’
’W. Huang, TRITA-MAC 432 (1990); C-Fe-V’
’J-O Andersson, Calphad Vol 11 (1987) p 271-276, TRITA 0314; C-CR’
’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2;
Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’
’J-O Andersson, Met. Trans A, Vol 19A, (1988) p 627-636 TRITA 0207 (1986);
C-CR-FE’
’J-O Andersson, CALPHAD Vol 7, (1983), p 305-315 (parameters revised 1986
due to new decription of V) TRITA 0201 (1982); FE-V’
’W. Huang, TRITA-MAC 441 (1990), Fe-Mn-V-C ’
-OK-
TDB_PTERN:
TDB_PTERN: go poly
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=1373
... the command in full is SET_CONDITION
POLY_3: se-co n=1,p=1e5
... the command in full is SET_CONDITION
POLY_3: se-co x(C)=.05
... the command in full is SET_CONDITION
POLY_3: se-co x(v)=.005
... the command in full is SET_CONDITION
POLY_3: se-co x(fcc,cr)=.02
... the command in full is SET_CONDITION
POLY_3:
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 6863 grid points in 0 s
30 ITS, CPU TIME USED 1 SECONDS
POLY_3:
POLY_3: s-a-v 1 x(c) 0 1 .005
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 x(v) 0 1 .005
... the command in full is SET_AXIS_VARIABLE
POLY_3: add-in 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-co x(C)=.05
... the command in full is SET_CONDITION
POLY_3: se-co x(v)=.005
... the command in full is SET_CONDITION
POLY_3: se-co x(fcc,cr)=.04
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
15 ITS, CPU TIME USED 0 SECONDS
POLY_3:
POLY_3: add-in 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-co x(C)=.05
... the command in full is SET_CONDITION
POLY_3: se-co x(v)=.005
... the command in full is SET_CONDITION
POLY_3: se-co x(fcc,cr)=.06
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
15 ITS, CPU TIME USED 0 SECONDS
POLY_3:
POLY_3: add-in 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-co x(C)=.05
... the command in full is SET_CONDITION
POLY_3: se-co x(v)=.005
... the command in full is SET_CONDITION
POLY_3: se-co x(fcc,cr)=.08
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
22 ITS, CPU TIME USED 0 SECONDS
POLY_3:
POLY_3: add-in 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-co x(C)=.05
... the command in full is SET_CONDITION
POLY_3: se-co x(v)=.005
... the command in full is SET_CONDITION
POLY_3: se-co x(fcc,cr)=.10
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
15 ITS, CPU TIME USED 0 SECONDS
POLY_3:
POLY_3: add-in 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-co x(C)=.05
... the command in full is SET_CONDITION
POLY_3: se-co x(v)=.005
... the command in full is SET_CONDITION
POLY_3: se-co x(fcc,cr)=.12
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
15 ITS, CPU TIME USED 0 SECONDS
POLY_3:
POLY_3: add-in 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: se-co x(C)=.05
... the command in full is SET_CONDITION
POLY_3: se-co x(v)=.005
... the command in full is SET_CONDITION
POLY_3: se-co x(fcc,cr)=.14
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
15 ITS, CPU TIME USED 0 SECONDS
POLY_3:
POLY_3: add-in 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-co x(C)=.05
... the command in full is SET_CONDITION
POLY_3: se-co x(v)=.005
... the command in full is SET_CONDITION
POLY_3: se-co x(fcc,cr)=.16
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
34 ITS, CPU TIME USED 0 SECONDS
POLY_3:
POLY_3: add-in 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add-in 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: fcc
POLY_3: save tcex47 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

POLY_3: map
Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Tie-lines not in the plane of calculation

Phase region boundary 1 at: 5.000E-02 5.627E-03

FCC_A1#1
** FCC_A1#2
Calculated. 11 equilibria

Phase region boundary 2 at: 6.828E-03 2.436E-02

** BCC_A2
FCC_A1#1
** FCC_A1#2

Phase region boundary 3 at: 6.828E-03 2.436E-02

BCC_A2
FCC_A1#1
** FCC_A1#2
Calculated. 4 equilibria
Terminating at known equilibrium
LINE NOT DELETED! REDUNDANT?

Phase region boundary 4 at: 6.828E-03 2.436E-02

** BCC_A2
FCC_A1#1
Calculated 16 equilibria

:
:
:

Phase region boundary 105 at: 2.465E-02 1.643E-02

FCC_A1#1
** FCC_A1#2
M23C6
Calculated. 38 equilibria
Terminating at known equilibrium
LINE NOT DELETED! REDUNDANT?

Phase region boundary 106 at: 5.000E-02 1.414E-02

FCC_A1#1
** FCC_A1#2
M23C6
Calculated. 33 equilibria
Terminating at known equilibrium

Phase region boundary 107 at: 1.514E-01 5.000E-03

FCC_A1#1
** FCC_A1#2
M23C6
Calculated. 13 equilibria
Terminating at known equilibrium

Phase region boundary 108 at: 1.514E-01 5.000E-03

FCC_A1#1
** FCC_A1#2
M23C6
Calculated. 27 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: tcex47.POLY3
CPU time for maping 47 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x x(fcc,c)

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y x(fcc,v)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a z x(fcc,cr)
... the command in full is SET_DIAGRAM_AXIS
POST:
POST: s-a-t-s y y
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-a-t-s x y
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-a-t-s z y
... the command in full is SET_AXIS_TEXT_STATUS
POST:
POST: s-s-s x n 0 0.1
... the command in full is SET_SCALING_STATUS
POST: s-s-s y n 0 0.05
... the command in full is SET_SCALING_STATUS
POST: s-s-s z n 0 0.2
... the command in full is SET_SCALING_STATUS
POST:
POST: set-title example 47d
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: @@ Enter a table for the calculated data. In the first column put
POST: @@ the Cr content in the fcc phase, in the second V content which is "zero"
POST: @@ here, and in the last column the C content of the fcc phase.
POST: e-sym tab tab4
... the command in full is ENTER_SYMBOL
Variable(s): x(fcc,c),x(fcc,cr),x(fcc,v)
&
POST: @@ Save the tabulated data on file
POST: tab tab4 fecrvc_1373.tab
... the command in full is TABULATE
POST:
POST:
POST: back
POLY_3: rei,,,,
... the command in full is REINITIATE_MODULE
POLY_3:
POLY_3: s-c t=1373
... the command in full is SET_CONDITION
POLY_3: se-co n=1,p=1e5
... the command in full is SET_CONDITION
POLY_3: se-co x(C)=.01
... the command in full is SET_CONDITION
POLY_3: se-co x(v)=.001
... the command in full is SET_CONDITION
POLY_3: se-co x(cr)=.01
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 6863 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3:
POLY_3: s-a-v 1 x(c) 0 1 .001
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 x(v) 0 1 .001
... the command in full is SET_AXIS_VARIABLE
POLY_3: add-in 1,,,
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-co x(cr)=.05
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1,,,
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3: se-co x(cr)=.1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: add-in 1,,,
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3:
POLY_3:
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: fcc
POLY_3: save tcex47 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

POLY_3: map
Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Tie-lines not in the plane of calculation

Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6

Phase region boundary 1 at: 8.090E-02 1.000E-03

** CEMENTITE
FCC_A1#1
Calculated 22 equilibria

Phase region boundary 2 at: 8.090E-02 1.000E-03

** CEMENTITE
FCC_A1#1
Calculated 10 equilibria

Phase region boundary 3 at: 8.090E-02 1.000E-03

** CEMENTITE
FCC_A1#1
Calculated. 5 equilibria

Phase region boundary 4 at: 8.507E-02 4.819E-03

** CEMENTITE
FCC_A1#1
** FCC_A1#2

:
:
:

Phase region boundary 60 at: 1.314E-02 2.071E-02

** BCC_A2
FCC_A1#1
Calculated 42 equilibria

Phase region boundary 61 at: 1.314E-02 2.071E-02

** BCC_A2
FCC_A1#1
FCC_A1#2
Calculated. 329 equilibria
Terminating at known equilibrium
LINE NOT DELETED! REDUNDANT?

Phase region boundary 62 at: 3.632E-02 9.733E-03

FCC_A1#1
** FCC_A1#2
M7C3
Calculated. 105 equilibria
Terminating at known equilibrium
LINE NOT DELETED! REDUNDANT?

Phase region boundary 63 at: 3.632E-02 9.733E-03

FCC_A1#1
** M7C3
Calculated 27 equilibria
*** BUFFER SAVED ON FILE: tcex47.POLY3
CPU time for maping 59 seconds
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST:
POST: se-d-t n y,,,
... the command in full is SET_DIAGRAM_TYPE
POST:
POST: @@ Enter a table for the calculated data. In the first column put
POST: @@ the Cr content in the fcc phase, in the second V content which is "zero"
POST: @@ here, and in the last column the C content of the fcc phase.
POST: e-sym tab tab5
... the command in full is ENTER_SYMBOL
Variable(s): x(fcc,c),x(fcc,cr),x(fcc,v)
&
POST: se-tit
... the command in full is SET_TITLE
TITLE : Fe-Cr-V-C system
POST: s-d-a x x(fcc,c)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y x(fcc,cr)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a z x(fcc,v)
... the command in full is SET_DIAGRAM_AXIS
POST:
POST: s-a-t-s x n X(C)
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-a-t-s y n X(Cr)
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-a-t-s z n X(V)
... the command in full is SET_AXIS_TEXT_STATUS
POST:
POST: @@ Finally, create the 3D-diagram (or .wrl file) by merging data
POST: @@ from the different tables created and saved. This is accomplished
POST: @@ using the command "CREATE_3D_DIAGRAM". Also define the scaling
POST: @@ to be used in the 3D-diagram.
POST: cre BOTH tab5
... the command in full is CREATE_3D_PLOTFILE
The table must contain values for X,Y and Z axis
DEFINED CONSTANTS
ZERO=0
DEFINED FUNCTIONS AND VARIABLES%
TEMP_C=T-273.15
DEFINED TABLES
TAB5=X(FCC_A1#1,C), X(FCC_A1#1,CR), X(FCC_A1#1,V)
Give TAB filename: /Cancel_to_finish/: fecrc_1373.tab fecrv_1373.tab fevc_1373.tab fec
Output file: /3Dplot/: tcex47.wrl
X-AXIS SCALING FROM 0.0 TO XMAX /1/: .1
Y-AXIS SCALING FROM 0.0 TO YMAX /1/: .2
TETRAHEDRON DIAGRAM, ZMIN SET 0.0
Z-AXIS SCALING, GIVE ZMAX /2000/: .1
TETRAHEDRON DIAGRAM, XMAX AND YMAX SET EQUAL

It is possible to combine files by:

Copy Ter.tab+Bin1.tab+Bin2.tab+Bin3.tab Tmp.tab

Processing fecrc_1373.tab
5.63168001E-09<X< 0.0815811008
2.55392996E-09<Y< 0.176646993
0.<Z< 0.

Processing fecrv_1373.tab
0.<X< 0.
6.53566001E-09<Y< 0.113637
9.99999996E-13<Z< 0.0133026997

Processing fevc_1373.tab
1.27188997E-08<X< 0.0864664987
0.<Y< 0.
9.18548007E-13<Z< 0.0239531007
Processing fecrvc_1373.tab
5.22191013E-10<X< 0.0833133981
0.0199999996<Y< 0.159999996
9.22290022E-13<Z< 0.0243644007
POST:
POST:
POST:
POST: se-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 123 seconds
THERMO-CALC (2008.05.23:10.52) :example 47a
DATABASE:PTERN
T=1373, N=1, P=1E5;
0.20
0.18
0.16
0.14
0.12
0.10
0.08

X(FCC,CR)
0.06
0.04
0.02
0
0 0.02 0.04 0.06 0.08 0.10
X(FCC,C)
THERMO-CALC (2008.05.23:10.52) :example 47b
DATABASE:PTERN
T=1373, N=1, P=1E5;
0.20
0.18
0.16
0.14
0.12
0.10
0.08

X(FCC,CR)
0.06
0.04
0.02
0
0 5 10 15 20 25 30 35 40 45 50
10-3 X(FCC,V)
THERMO-CALC (2008.05.23:10.52) :example 47c
DATABASE:PTERN
T=1373, N=1, P=1E5;
0.10
0.09
0.08
0.07
0.06
0.05

X(FCC,V)
0.04
0.03
0.02
0.01
0
0 0.02 0.04 0.06 0.08 0.10
X(FCC,C)
THERMO-CALC (2008.05.23:10.53) :example 47d
DATABASE:PTERN
Z-AXIS = 0.0 + 2.0000E-02* Z
50
45
40
35
30
25

X(FCC,V)
20
15
10
5
-3
10

7
3
2

0 6 8 1
0 0.02 0.04 0.06 0.08 0.10
X(FCC,C)
48

Scheil Simulation with Interstitial Back Diffusion

SCHEIL_GULLIVER SIMULATION MODULE VERSION 4.0

Select option /1/: 1

THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
Database /TCFE6/: ptern
Current database: TCS Public Ternary Alloys TDB v1

VA DEFINED
Major element or alloy: fe
Composition input in mass (weight) percent? /Y/: Y
1st alloying element: c 1
2nd alloying element: cr 10
Next alloying element:
Temperature (C) /2000/: 2000
VA DEFINED
REINITIATING GES5 .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
CR DEFINED

This database has following phases for the defined system

LIQUID:L FCC_A1 BCC_A2

HCP_A3 GRAPHITE SIGMA
CEMENTITE M3C2 M7C3
M23C6 V3C2

Reject phase(s) /NONE/: NONE

Restore phase(s): /NONE/: NONE
........................................................
The following phases are retained in this system:

LIQUID:L FCC_A1 BCC_A2

HCP_A3 GRAPHITE SIGMA
CEMENTITE M3C2 M7C3
M23C6 V3C2

........................................................

List of references for assessed data

’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317
-425, also in NPL Report DMA(A)195 Rev. August 1990’
’J-O Andersson, Calphad Vol 11 (1987) p 271-276, TRITA 0314; C-CR’
’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984);
C-FE’
’J-O Andersson, B. Sundman, CALPHAD Vol 11, (1987), p 83-92 TRITA 0270
(1986); CR-FE’
’Byeong-Joo Lee, unpublished revision (1991); C-Cr-Fe-Ni’
’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2;
Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’
’J-O Andersson, Met. Trans A, Vol 19A, (1988) p 627-636 TRITA 0207 (1986);
C-CR-FE’
’W. Huang, TRITA-MAC 441 (1990), Fe-Mn-V-C ’
-OK-
Should any phase have a miscibility gap check? /N/: N
... the command in full is SET_ALL_START_VALUES
Forcing automatic start values
Automatic start values will be set
Calculated liquidus temperature is 1441.00(C)
Please enter simulation conditions !

Temperature step (C) /1/: 1

Default stop point? /Y/: Y
Fast diffusing components: /NONE/: C
Allow BCC -> FCC ? /N/: N
Buffer-saving file name /scheil/: tcex48a
... the command in full is ADD_INITIAL_EQUILIBRIUM
... the command in full is ADVANCED_OPTIONS
... the command in full is STEP_WITH_OPTIONS

Phase Region from 1714.15 for:

LIQUID
Calculated 4 equilibria

Phase Region from 1713.15 for:

LIQUID
FCC_A1#1
Calculated 111 equilibria

Phase Region from 1605.28 for:

FCC_A1#1
*** Buffer saved on file: tcex48a.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is ENTER_SYMBOL

... the command in full is MAKE_EXPERIMENTAL_DATAFI
An EXP file tcex48a_EQ.EXP
has been created to store the equilibrium solidification results.
... the command in full is READ_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

... the command in full is STEP_WITH_OPTIONS

Solidification starts at 1714.15 K

Phase Region from 1715.15 for:

LIQUID

Phase Region from 1712.65 for:

LIQUID
FCC_A1#1
1712.6500 0.9879 0.0121 0.0000
1712.1500 0.9760 0.0240 -166.7876
1711.6500 0.9644 0.0356 -330.9532
1711.1500 0.9528 0.0472 -492.5505
1710.6500 0.9415 0.0585 -651.6327
1710.1500 0.9303 0.0697 -808.2513
1709.6500 0.9193 0.0807 -962.4567
1709.1500 0.9085 0.0915 -1114.2977
1708.6500 0.8978 0.1022 -1263.8219
1708.1500 0.8873 0.1127 -1411.0755
1707.6500 0.8769 0.1231 -1556.1037
1707.1500 0.8667 0.1333 -1698.9502
1706.6500 0.8566 0.1434 -1839.6579
1706.1500 0.8467 0.1533 -1978.2683
1705.6500 0.8369 0.1631 -2114.8220
1705.1500 0.8272 0.1728 -2249.3585
1704.6500 0.8177 0.1823 -2381.9162
1704.1500 0.8084 0.1916 -2512.5327
1703.6500 0.7991 0.2009 -2641.2444
1703.1500 0.7900 0.2100 -2768.0871
1702.6500 0.7810 0.2190 -2893.0955
1702.1500 0.7721 0.2279 -3016.3036
1701.6500 0.7634 0.2366 -3137.7442
1701.1500 0.7548 0.2452 -3257.4498
1700.6500 0.7463 0.2537 -3375.4518
1700.1500 0.7379 0.2621 -3491.7808
1699.6500 0.7296 0.2704 -3606.4668
1699.1500 0.7214 0.2786 -3719.5392
1698.6500 0.7134 0.2866 -3831.0264
1698.1500 0.7054 0.2946 -3940.9563
1697.6500 0.6976 0.3024 -4049.3561
1697.1500 0.6898 0.3102 -4156.2526
1696.6500 0.6822 0.3178 -4261.6715
1696.1500 0.6747 0.3253 -4365.6383
1695.6500 0.6672 0.3328 -4468.1779
1695.1500 0.6599 0.3401 -4569.3143
1694.6500 0.6526 0.3474 -4669.0714
1694.1500 0.6455 0.3545 -4767.4723
1693.6500 0.6384 0.3616 -4864.5395
1693.1500 0.6315 0.3685 -4960.2953
1692.6500 0.6246 0.3754 -5054.7612
1692.1500 0.6178 0.3822 -5147.9584
1691.1500 0.6054 0.3946 -5320.5051
1690.6500 0.5981 0.4019 -5418.8100
1689.6500 0.5861 0.4139 -5585.2479
1689.1500 0.5789 0.4211 -5680.3442
1688.1500 0.5674 0.4326 -5839.8643
1687.6500 0.5605 0.4395 -5931.7054
1686.6500 0.5495 0.4505 -6084.6278
1686.1500 0.5428 0.4572 -6173.3349
1685.1500 0.5322 0.4678 -6319.9890
1684.6500 0.5257 0.4743 -6405.6762
1683.6500 0.5155 0.4845 -6546.3703
1683.1500 0.5092 0.4908 -6629.1466
1682.1500 0.4994 0.5006 -6764.1692
1681.6500 0.4933 0.5067 -6844.1387
1680.6500 0.4839 0.5161 -6973.7605
1680.1500 0.4780 0.5220 -7051.0223
1679.1500 0.4689 0.5311 -7175.4977
1678.6500 0.4632 0.5368 -7250.1467
1677.6500 0.4545 0.5455 -7369.7146
1676.6500 0.4454 0.5546 -7493.1770
1676.1500 0.4398 0.5602 -7565.2547
1675.1500 0.4316 0.5684 -7677.5113
1674.1500 0.4229 0.5771 -7793.3580
1673.1500 0.4144 0.5856 -7907.8355
1672.6500 0.4091 0.5909 -7974.9276
1671.6500 0.4016 0.5984 -8077.5030
1670.6500 0.3937 0.6063 -8183.4838
1669.6500 0.3858 0.6142 -8288.3620
1668.6500 0.3781 0.6219 -8391.0642
1667.6500 0.3705 0.6295 -8491.3684
1666.6500 0.3631 0.6369 -8589.2653
1665.6500 0.3559 0.6441 -8684.7987
1664.6500 0.3488 0.6512 -8778.0245
1663.6500 0.3419 0.6581 -8869.0009
1662.6500 0.3351 0.6649 -8957.7851
1661.6500 0.3286 0.6714 -9044.4327
1660.6500 0.3221 0.6779 -9128.9979
1659.6500 0.3158 0.6842 -9211.5334
1658.6500 0.3096 0.6904 -9292.0901
1657.6500 0.3036 0.6964 -9370.7176
1656.6500 0.2977 0.7023 -9447.4641
1655.6500 0.2920 0.7080 -9522.3764
1654.6500 0.2864 0.7136 -9595.5000
1653.6500 0.2809 0.7191 -9666.8791
1652.6500 0.2755 0.7245 -9736.5569
1651.6500 0.2702 0.7298 -9804.5752
1650.6500 0.2651 0.7349 -9870.9749
1649.6500 0.2601 0.7399 -9935.7955
1648.6500 0.2552 0.7448 -9999.0759
1647.6500 0.2504 0.7496 -10060.8538
1646.6500 0.2457 0.7543 -10121.1658
1645.6500 0.2411 0.7589 -10180.0478
1644.6500 0.2367 0.7633 -10237.5347
1643.6500 0.2323 0.7677 -10293.6605
1642.6500 0.2280 0.7720 -10348.4585
1641.6500 0.2238 0.7762 -10401.9610
1640.6500 0.2197 0.7803 -10454.1998
1639.6500 0.2158 0.7842 -10505.2055
1638.6500 0.2119 0.7881 -10555.0083
1637.6500 0.2080 0.7920 -10603.6377
1636.6500 0.2043 0.7957 -10651.1223
1635.6500 0.2007 0.7993 -10697.4901
1634.6500 0.1971 0.8029 -10742.7685
1633.6500 0.1936 0.8064 -10786.9842
1632.6500 0.1902 0.8098 -10830.1633
1631.6500 0.1869 0.8131 -10872.3312
1630.6500 0.1837 0.8163 -10913.5129
1629.6500 0.1805 0.8195 -10953.7326
1628.6500 0.1774 0.8226 -10993.0140
1627.6500 0.1743 0.8257 -11031.3804
1626.6500 0.1714 0.8286 -11068.8543
1625.6500 0.1685 0.8315 -11105.4579
1624.6500 0.1657 0.8343 -11141.2128
1623.6500 0.1629 0.8371 -11176.1400
1622.6500 0.1602 0.8398 -11210.2600
1621.6500 0.1575 0.8425 -11243.5931
1620.6500 0.1550 0.8450 -11276.1588
1619.6500 0.1524 0.8476 -11307.9763
1618.6500 0.1500 0.8500 -11339.0643
1617.6500 0.1476 0.8524 -11369.4410
1616.6500 0.1452 0.8548 -11399.1243
1615.6500 0.1429 0.8571 -11428.1315
1614.6500 0.1406 0.8594 -11456.4797
1613.6500 0.1384 0.8616 -11484.1853
1612.6500 0.1363 0.8637 -11511.2646
1611.6500 0.1342 0.8658 -11537.7333
1610.6500 0.1321 0.8679 -11563.6068
1609.6500 0.1301 0.8699 -11588.9001
1608.6500 0.1281 0.8719 -11613.6279
1607.6500 0.1262 0.8738 -11637.8043
1606.6500 0.1243 0.8757 -11661.4434
1605.6500 0.1225 0.8775 -11684.5587
1604.6500 0.1207 0.8793 -11707.1634
1603.6500 0.1189 0.8811 -11729.2705
1602.6500 0.1172 0.8828 -11750.8924
1601.6500 0.1155 0.8845 -11772.0416
1600.6500 0.1139 0.8861 -11792.7299
1599.6500 0.1123 0.8877 -11812.9689
1598.6500 0.1107 0.8893 -11832.7701
1597.6500 0.1092 0.8908 -11852.1444
1596.6500 0.1077 0.8923 -11871.1027
1595.6500 0.1062 0.8938 -11889.6555
1594.6500 0.1048 0.8952 -11907.8129
1593.6500 0.1034 0.8966 -11925.5850
1592.6500 0.1020 0.8980 -11942.9815
1591.6500 0.1006 0.8994 -11960.0118
1590.6500 0.0993 0.9007 -11976.6851
1589.6500 0.0980 0.9020 -11993.0105
1588.6500 0.0968 0.9032 -12008.9966
1587.6500 0.0955 0.9045 -12024.6519
1586.6500 0.0943 0.9057 -12039.9849
1585.6500 0.0931 0.9069 -12055.0034
1584.6500 0.0920 0.9080 -12069.7155
1583.6500 0.0908 0.9092 -12084.1287
1582.6500 0.0897 0.9103 -12098.2506
1581.6500 0.0886 0.9114 -12112.0883
1580.6500 0.0876 0.9124 -12125.6490
1579.6500 0.0865 0.9135 -12138.9395
1578.6500 0.0855 0.9145 -12151.9666
1577.6500 0.0845 0.9155 -12164.7367
1576.6500 0.0835 0.9165 -12177.2563
1575.6500 0.0826 0.9174 -12189.5315
1574.6500 0.0816 0.9184 -12201.5684
1573.6500 0.0807 0.9193 -12213.3728
1572.6500 0.0798 0.9202 -12224.9505
1571.6500 0.0789 0.9211 -12236.3070
1570.6500 0.0781 0.9219 -12247.4477
1569.6500 0.0772 0.9228 -12258.3780
1568.6500 0.0764 0.9236 -12269.1029
1567.6500 0.0756 0.9244 -12279.6275
1566.6500 0.0748 0.9252 -12289.9567
1565.6500 0.0740 0.9260 -12300.0951
1564.6500 0.0732 0.9268 -12310.0475
1563.6500 0.0725 0.9275 -12319.8183
1562.6500 0.0717 0.9283 -12329.4119
1561.6500 0.0710 0.9290 -12338.8325
1560.6500 0.0703 0.9297 -12348.0845
1559.6500 0.0696 0.9304 -12357.1717
1558.6500 0.0689 0.9311 -12366.0981
1557.6500 0.0682 0.9318 -12374.8676
1556.6500 0.0676 0.9324 -12383.4840
1556.1500 0.0671 0.9329 -12388.6931
1555.9000 0.0669 0.9331 -12391.6446

Phase Region from 1555.84 for:

LIQUID
FCC_A1#1
M7C3
1555.8375 0.0650 0.9350 -12416.4181
1555.7750 0.0622 0.9378 -12453.5554
1555.7125 0.0589 0.9411 -12497.3432
1555.6500 0.0552 0.9448 -12545.5403
1555.5875 0.0513 0.9487 -12596.3233
1555.5250 0.0473 0.9527 -12648.2473
1555.4625 0.0433 0.9567 -12700.1866
1555.4000 0.0393 0.9607 -12751.2745
1555.3375 0.0355 0.9645 -12800.8491
1555.2750 0.0318 0.9682 -12848.4091
1555.2125 0.0283 0.9717 -12893.5793
1555.1500 0.0250 0.9750 -12936.0845
1555.0875 0.0220 0.9780 -12975.7304
1555.0250 0.0191 0.9809 -13012.3915
1554.9625 0.0165 0.9835 -13045.9965
1554.9000 0.0141 0.9859 -13076.5264
1554.8375 0.0120 0.9880 -13104.0071
1554.7750 0.0101 0.9899 -13128.5059
1554.7125 0.0084 0.9916 -13150.1271
*** Buffer saved on file tcex48a.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is APPEND_EXPERIMENTAL_DATA

Hard copy of the diagram? /N/: N
Save coordinates of curve on text file? /N/: y
File name /scheil/: tcex48a
POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is MAKE_EXPERIMENTAL_DATAFI

... the command in full is APPEND_EXPERIMENTAL_DATA
... the command in full is SET_LABEL_CURVE_OPTION
Any more diagrams? /Y/: Y
...........................................................

The following axis variables are available

T --- Temperature in Celsius

"el" and "ph" are name of element and phase, respectively

"*" can be used as a wild character for "el" and "ph"

..........................................................

X-axis Variable: ns(fcc)

Y-axis Variable: w(fcc,cr)
POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

Zoom in? /N/: N

Hard copy of the diagram? /N/: N
Save coordinates of curve on text file? /N/: y
File name: /scheil/: tcex48b
POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is MAKE_EXPERIMENTAL_DATAFI

... the command in full is APPEND_EXPERIMENTAL_DATA
... the command in full is SET_LABEL_CURVE_OPTION
Any more diagrams? /Y/: N
SYS: @@
SYS: @@ Ignore back diffusion of C in solids and do Scheil with the same alloy
SYS: @@ by choosing option 3 from the Scheil simulation option list.
SYS: @@ also plot solidification and microsegregation diagrams
SYS: @@ save them to files
SYS: @@
SYS: @?<Hit_return_to_continue>
SYS: go sc
... the command in full is GOTO_MODULE

SCHEIL_GULLIVER SIMULATION MODULE VERSION 4.0

Select option /3/: 3

File name /tcex48a.POLY3/: tcex48a.POLY3
Mass (weight) percent of C /1/: 1
Mass (weight) percent of CR /10/: 10
Temperature (C) /1441/: 1700
... the command in full is SET_ALL_START_VALUES
Forcing automatic start values
Automatic start values will be set
Calculated liquidus temperature is 1441.00(C)
Please enter simulation conditions !

Temperature step (C) /1/: 1

Default stop point? /Y/: Y
Fast diffusing components: /NONE/: NONE
Buffer-saving file name /tcex48a.POLY3/: tcex48b
... the command in full is ADD_INITIAL_EQUILIBRIUM
... the command in full is ADVANCED_OPTIONS
... the command in full is STEP_WITH_OPTIONS

Phase Region from 1714.15 for:

LIQUID
Calculated 4 equilibria

Phase Region from 1713.15 for:

LIQUID
FCC_A1#1
Calculated 111 equilibria

Phase Region from 1605.28 for:

FCC_A1#1
*** Buffer saved on file: tcex48b.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is ENTER_SYMBOL

... the command in full is MAKE_EXPERIMENTAL_DATAFI
An EXP file tcex48b_EQ.EXP
has been created to store the equilibrium solidification results.
... the command in full is READ_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

... the command in full is ADD_INITIAL_EQUILIBRIUM

Phase Region from 1714.15 for:

LIQUID
Calculated 4 equilibria

Phase Region from 1713.15 for:

LIQUID
FCC_A1#1
Calculated 176 equilibria

Phase Region from 1540.21 for:

LIQUID
FCC_A1#1
M7C3
Calculated 67 equilibria
*** Buffer saved on file: tcex48b.POLY3

POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is APPEND_EXPERIMENTAL_DATA

Hard copy of the diagram? /N/: N
Save coordinates of curve on text file? /N/: y
File name /scheil/: tcex48c
POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is MAKE_EXPERIMENTAL_DATAFI

... the command in full is APPEND_EXPERIMENTAL_DATA
... the command in full is SET_LABEL_CURVE_OPTION
Any more diagrams? /Y/: Y
...........................................................

The following axis variables are available

T --- Temperature in Celsius

"el" and "ph" are name of element and phase, respectively

"*" can be used as a wild character for "el" and "ph"

..........................................................

X-axis Variable: ns(fcc_a1)

Y-axis Variable: w(fcc_a1,cr)
POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

Zoom in? /N/: N

Hard copy of the diagram? /N/: N
Save coordinates of curve on text file? /N/: y
File name: /scheil/: tcex48d
POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

... the command in full is MAKE_EXPERIMENTAL_DATAFI

... the command in full is APPEND_EXPERIMENTAL_DATA
... the command in full is SET_LABEL_CURVE_OPTION
Any more diagrams? /Y/: n
SYS:
SYS: @?<Hit_return_to_continue>
SYS: @@ calculate simple equilibrium solidification of the same alloy
SYS: @@ and compare the results with those of Scheil and ScheiC
SYS: go p-3
... the command in full is GOTO_MODULE
POLY_3: read tcex48b
... the command in full is READ_WORKSPACES
POLY_3: l-c
... the command in full is LIST_CONDITIONS
T=1714.15, W(CR)=WCR, W(C)=WC, P=1E5, N=1
DEGREES OF FREEDOM 0
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: PTERN

Conditions:
T=1714.15, W(CR)=WCR, W(C)=WC, P=1E5, N=1
DEGREES OF FREEDOM 0

Temperature 1714.15 K (1441.00 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.34983E+01
Total Gibbs energy -1.01561E+05, Enthalpy 6.61733E+04, Volume 7.88681E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 4.4541E-02 1.0000E-02 3.1364E-03 -8.2160E+04 SER
CR 1.0289E-01 1.0000E-01 2.9156E-04 -1.1602E+05 SER
FE 8.5257E-01 8.9000E-01 8.4630E-04 -1.0083E+05 SER

LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 5.3498E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 8.90000E-01 CR 1.00000E-01 C 1.00000E-02
POLY_3: rei
... the command in full is REINITIATE_MODULE
POLY_3: s-c t=1717.15 w(cr)=0.1 w(c)=0.01 p=1e5 n=1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7985 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: s-a-v 1 t 500 1717.15 10
... the command in full is SET_AXIS_VARIABLE
POLY_3: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: break-condition
Break condition: np(liq)=0
POLY_3: sa tcex48c y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: NORMAL
No initial equilibrium, using default
Step will start from axis value 1717.15
Global calculation of initial equilibrium ....OK

Phase Region from 1717.15 for:

LIQUID
Global check of adding phase at 1.71315E+03
Calculated 3 equilibria

Phase Region from 1713.15 for:

LIQUID
FCC_A1#1
Global test at 1.63715E+03 .... OK
Global check of removing phase at 1.60528E+03
Calculated 14 equilibria

Phase Region from 1605.28 for:

FCC_A1#1
Calculated 4 equilibria
*** Buffer saved on file: tcex48c.POLY3
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: @@ define a function to get amount of solids

POST: ent fun fs=1-np(liq);
... the command in full is ENTER_SYMBOL
POST: @@ plot solidification diagram
POST: s-d-a x fs
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t-c
... the command in full is SET_DIAGRAM_AXIS
POST: ap-e y tcex48a.exp tcex48c.exp 0; 1; 0; 1;
... the command in full is APPEND_EXPERIMENTAL_DATA
POST: s-a-te x n
... the command in full is SET_AXIS_TEXT_STATUS
AXIS TEXT : Mole Fraction of Fcc
POST: s-s y n 1160 1460
... the command in full is SET_SCALING_STATUS
POST: set-title example 48e
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:@?
POST:
POST: @@ plot microsegregation which represent the composition profile
POST: @@ of the solid. For equilibrium solidification
POST: @@ there is no solute segregation and the composition of
POST: @@ solidified solid is uniform.
POST: s-d-a x fs
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y w(cr)
... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use MASS_FRACTION CR instead of W(CR)
POST: ap-e y tcex48b.exp tcex48d.exp 0; 1; 0; 1;
... the command in full is APPEND_EXPERIMENTAL_DATA
POST: s-a-te x n
... the command in full is SET_AXIS_TEXT_STATUS
AXIS TEXT : Mole Fraction of Fcc
POST: s-s y n 0.075 0.15
... the command in full is SET_SCALING_STATUS
POST: set-title example 48f
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 13 seconds
THERMO-CALC (2006.08.30:11.06) :example 48a
DATABASE:PTERN
W(C)=1E-2, W(CR)=0.1, P=1E5, N=1.;
1460 1: LIQUID
2: LIQUID FCC_A1
1 3: LIQUID FCC_A1 M7C3
1440

1420

1400

1380 2

1360

Temperature, C
1340

1320

1300
2
3
1280
0 0.2 0.4 0.6 0.8 1.0
Mole Fraction of Solid
THERMO-CALC (2006.08.30:11.07) :example 48b
DATABASE:PTERN
W(C)=1E-2, W(CR)=0.1, P=1E5, N=1.;
0.14 1: NS3,,W(FCC_A1,CR)
11

0.13

0.12

0.11

0.10 1

W(FCC,CR)
0.09

0.08 1

0.07
0 0.2 0.4 0.6 0.8 1.0
Mole Fraction of FCC
THERMO-CALC (2006.08.30:10.32) :example 48c
DATABASE:PTERN
W(CR)=WCR, W(C)=WC, P=1E5, N=1;
1450 1 1: LIQUID
2: LIQUID FCC_A1
3: LIQUID FCC_A1 M7C3

1400

2
1350

1300

Temperature, C
2

1250
3

1200
0 0.2 0.4 0.6 0.8 1.0
Mole Fraction of Solid
THERMO-CALC (2006.08.30:10.35) :example 48d
DATABASE:PTERN
W(CR)=WCR, W(C)=WC, P=1E5, N=1;
0.11 1: NS3,,W(FCC_A1,CR)
1

0.10
1

0.09

0.08 1
1

W(FCC,CR)
0.07

0.06

0.05
0 0.2 0.4 0.6 0.8 1.0
Mole Fraction of FCC
THERMO-CALC (2008.05.27:17.03) :example 48e
DATABASE:PTERN
W(CR)=0.1, W(C)=1E-2, P=1E5, N=1;
1500

1450

1400

1350

1300

1250

TEMPERATURE_CELSIUS
1200

1150
0 0.2 0.4 0.6 0.8 1.0
Mole Fraction of Fcc
THERMO-CALC (2008.05.27:17.03) :example 48f
DATABASE:PTERN
W(CR)=0.1, W(C)=1E-2, P=1E5, N=1;
0.15

0.14

0.13

0.12

0.11

W(CR)
0.10

0.09

0.08

0.07
0 0.2 0.4 0.6 0.8 1.0
Mole Fraction of Fcc
49

Quasichemical Model via G-E-S

GES: ent-el /- VA CU S
... the command in full is ENTER_ELEMENT
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
GES: am_el_d /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00 1
... the command in full is AMEND_ELEMENT_DATA
GES: am_el_d VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00 1
... the command in full is AMEND_ELEMENT_DATA
GES: am_el_d CU FCC_A1 6.3546E+01 5.0041E+03 3.3150E+01 1
... the command in full is AMEND_ELEMENT_DATA
GES: am_el_d S FC_ORTHORHOMBIC 3.2066E+01 0.0000E+00 0.0000E+00 1
... the command in full is AMEND_ELEMENT_DATA
GES:
GES:
GES: @@ The quasichemical model requires species entered with the
GES: @@ stoichiometry. The factor 2/ZZ is needed
GES: @@ for the pure elements and 1/ZZ for the compounds.
GES: @@ For Cu ZZ=0.9294 and 2/ZZ_Cu=2.15193
GES: @@ For S ZZ=1.8366 and 2/ZZ_S=1.08897
GES: @@ For CuS the stoichiometries are thus 1/ZZ_Cu=1.07596 and
GES: @@ 1/ZZ_S=0.54448
GES:
GES: enter-specie CUQ CU2.15193
... the command in full is ENTER_SPECIES
GES: enter-specie CUQS CU1.07596S0.54448
... the command in full is ENTER_SPECIES
GES: enter-specie S2 S2
... the command in full is ENTER_SPECIES
GES: enter-specie SQ S1.08897
... the command in full is ENTER_SPECIES
GES:
GES:
GES: @@ The Gibbs energy difference between FCC-Cu and quasichemical liquid-Cu
GES:
GES: ent-sym fun GQCU 2.98150E+02 +16547-7.6815*T; 6.00000E+03 N
... the command in full is ENTER_SYMBOL
GES:
GES:
GES: @@ The Gibbs energy difference between GAS-S and quasichemical liquid-S
GES:
GES: ent-sym fun GQS 2.98150E+02 -65357+165.396*T-13.513*T*LN(T);
... the command in full is ENTER_SYMBOL
HIGH TEMPERATURE LIMIT /6000/: 6.00000E+03 N
GES:
GES:
GES:
GES: @@ Gibbs energies for the pure elements and gases refered to SER
GES: ent-sym fun GHSERCU 2.98150E+02 -7770.458+130.485403*T
... the command in full is ENTER_SYMBOL
& -24.112392*T*LN(T)-.00265684*T**2+1.29223E
& -07*T**3+52478*T**(-1); 1.35802E+03 Y
FUNCTION: -13542.33+183.804197*T-31.38*T*LN(T)+3.64643E+29*T**(-9);
HIGH TEMPERATURE LIMIT /6000/: 3.20000E+03 N
GES: ent-sym fun GS2GAS 2.98150E+02 +117374.548+2.98629558*T
... the command in full is ENTER_SYMBOL
& -34.09678*T*LN(T)-.002325464*T**2+1.85480167E-07*T**3
& +128593.6*T**(-1); 1.00000E+03 Y
FUNCTION: +117352.438+2.50383258*T-34.04744*T*LN(T)-.0021150245*T**2
& +9.16602333E-08*T**3+175718.45*T**(-1); 3.40000E+03 Y
FUNCTION: +124361.091+14.5182895*T-36.1923*T*LN(T)-5.930925E-04*T**2
& -7.54259333E-09*T**3-7484105*T**(-1); 6.00000E+03 N
GES: ent-sym fun GSSLIQ 2.98150E+02 -4001.549+77.889686*T
... the command in full is ENTER_SYMBOL
& -15.504*T*LN(T)-.018629*T**2-2.4942E-07*T**3
& -113945*T**(-1); 3.88360E+02 Y
FUNCTION: -5285183.35+118449.585*T-19762.4*T*LN(T)+32.79275*T**2
& -.0102214167*T**3+2.646735E+08*T**(-1); 4.28150E+02 Y
FUNCTION: -8174995.23+319914.078*T-57607.3*T*LN(T)+135.3045*T**2
& -.0529973333*T**3; 4.32250E+02 Y
FUNCTION: -219408.801+7758.83993*T-1371.85*T*LN(T)+2.845035*T**2
& -.00101380333*T**3; 4.53150E+02 Y
FUNCTION: +92539.872-1336.36627*T+202.958*T*LN(T)-.2531915*T**2
& +5.18835E-05*T**3-8202200*T**(-1); 7.17000E+02 Y
FUNCTION: -6889.972+176.35482*T-32*T*LN(T); 1.30000E+03 N
GES: ent-sym fun GCULIQ 2.98150E+02 +12964.84-9.510243*T
... the command in full is ENTER_SYMBOL
& -5.83932E-21*T**7+GHSERCU ; 1.35802E+03 Y
FUNCTION: +13495.4-9.920463*T-3.64643E+29*T**(-9)+GHSERCU ;
HIGH TEMPERATURE LIMIT /6000/: 3.20000E+03 N
GES:
GES:
GES:
GES: ent-phase GAS G, 1 S2 ; N N
... the command in full is ENTER_PHASE
GES:
GES:
GES: ent-param G(GAS,S2;0) 2.98150E+02 +GS2GAS +RTLNP ;
... the command in full is ENTER_PARAMETER
G(GAS,S2;0)- 2 G(FC_ORTHORHOMBIC,S;0)
HIGH TEMPERATURE LIMIT /6000/: 6.00000E+03 N
GES:
GES:
GES:
GES: ent-phase FCC_A1 , 1 CU ; N N
... the command in full is ENTER_PHASE
GES: amend_phase FCC_A1 magnetic -3.0 2.80000E-01
... the command in full is AMEND_PHASE_DESCRIPTION
GES:
GES:
GES: ent-param G(FCC_A1,CU;0) 2.98150E+02 +GHSERCU; 3.20000E+03 N
... the command in full is ENTER_PARAMETER
G(FCC_A1,CU;0)-G(FCC_A1,CU;0)
GES:
GES:
GES:
GES: ent-phase QUASI L, 1 CUQ,CUQS,SQ ; N N
... the command in full is ENTER_PHASE
GES:
GES:
GES: @@ The stoichiometry parameter for pure Cu is 2/ZZ,
GES: @@ the stoichiometry ratio
GES:
GES: ent-param VK(QUASI,CUQ;0) 2.98150E+02 .9294; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
VK(QUASI,CUQ;0)
GES:
GES: @@ The energy parameter for pure Cu (factor is 2/VK)
GES:
GES: ent-param G(QUASI,CUQ;0) 2.98150E+02 +2.15193*GCULIQ
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ;0)-2.15193 G(FCC_A1,CU;0)
& +2.15193*GQCU ; 6.00000E+03 N
GES:
GES: @@ The Gibbs energy parameter for the molecule CUQS
GES: @@ (factors 1/ZZ_cu and 1/ZZ_s)
GES:
GES: ent-param G(QUASI,CUQS;0) 2.98150E+02 +1.07596*GCULIQ
... the command in full is ENTER_PARAMETER
G(QUASI,CUQS;0)-1.07596 G(FCC_A1,CU;0)-0.54448 G(FC_ORTHORHOMBIC,S;0)
& +1.075963*GQCU+.54448*GSSLIQ ; 6.00000E+03 N
GES:
GES:
GES: @@ The stoichiometry parameter for pure S is 2/ZZ
GES:
GES: ent-param VK(QUASI,SQ;0) 2.98150E+02 1.8366; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
VK(QUASI,SQ;0)
GES:
GES: @@ The energy parameter for pure S (factor is 2/VK)
GES:
GES: ent-param G(QUASI,SQ;0) 2.98150E+02 +1.08897*GSSLIQ ;
... the command in full is ENTER_PARAMETER
G(QUASI,SQ;0)-1.08897 G(FC_ORTHORHOMBIC,S;0)
HIGH TEMPERATURE LIMIT /6000/: 6.00000E+03 N
GES:
GES: @@ The mixing terms
GES:
GES: ent-param G(QUASI,CUQ,CUQS;0) 2.98150E+02 -82768; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ,CUQS;0)
GES: ent-param G(QUASI,CUQ,CUQS;1) 2.98150E+02 -32070; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ,CUQS;1)
GES: ent-param G(QUASI,CUQ,CUQS;2) 2.98150E+02 68734; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ,CUQS;2)
GES: ent-param G(QUASI,CUQ,CUQS;3) 2.98150E+02 -84194+50*T;
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ,CUQS;3)
HIGH TEMPERATURE LIMIT /6000/: 6.00000E+03 N
GES: ent-param G(QUASI,CUQ,CUQS;4) 2.98150E+02 -43638; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ,CUQS;4)
GES: ent-param G(QUASI,CUQ,CUQS;5) 2.98150E+02 +20*T; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ,CUQS;5)
GES:
GES:
GES: @@ This command makes the entropy calculation according to
GES: @@ FACT quasichemical model
GES:
GES: amend-phase-description QUASI quasi-fact00
GES:
GES: @@ Binary excess Legendre with 1 as independent
GES: @@ Note that the order of the species are important!
GES:
GES: amend-phase-description QUASI excess
MODEL NAME /REDLICH-KISTER_MUGGIANU/: mixed
First (the independent) constituent: CUQ
Second (the dependent) constituent: CUQS
Excess model type: /LEGENDRE/: Legendre
Any other non-Redlich-Kister binary excess parameters?
First (the independent) constituent: NONE
GES:
GES:
GES:
GES: list-data
OUTPUT FILE: /SCREEN/:
OPTIONS?:

1OUTPUT FROM GIBBS ENERGY SYSTEM ON UNIX / KTH DATE 2008- 5-27
FROM DATABASE: User data 2008. 5.27

ALL DATA IN SI UNITS

FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

-1 /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00
0 VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00
1 CU FCC_A1 6.3546E+01 5.0041E+03 3.3150E+01
2 S FC_ORTHORHOMBIC 3.2066E+01 0.0000E+00 0.0000E+00

SPECIES STOICHIOMETRY
1 CU CU
2 CUQ CU2.15193
3 CUQS CU1.07596S0.54448
4 S S
5 S2 S2
6 SQ S1.08897
7 VA VA

GAS
CONSTITUENTS: S2

G(GAS,S2;0)- 2 G(FC_ORTHORHOMBIC,S;0) = +GS2GAS+RTLNP

QUASI
$ QUASICHEMICAL-FACT00 ENTROPY CONTRIBUTION
CONSTITUENTS: CUQ,CUQS,SQ

VK(QUASI,CUQ;0) = .9294
G(QUASI,CUQ;0)-2.15193 G(FCC_A1,CU;0) = +2.15193*GCULIQ+2.15193*GQCU
G(QUASI,CUQS;0)-1.07596 G(FCC_A1,CU;0)-0.54448 G(FC_ORTHORHOMBIC,S;0) =
+1.07596*GCULIQ+1.075963*GQCU+.54448*GSSLIQ
VK(QUASI,SQ;0) = 1.8366
G(QUASI,SQ;0)-1.08897 G(FC_ORTHORHOMBIC,S;0) = +1.08897*GSSLIQ
$ Binary excess model Legendre with CUQ as independent
L(QUASI,CUQ,CUQS;0) = -82768
L(QUASI,CUQ,CUQS;1) = -32070
L(QUASI,CUQ,CUQS;2) = 68734
L(QUASI,CUQ,CUQS;3) = -84194+50*T
L(QUASI,CUQ,CUQS;4) = -43638
L(QUASI,CUQ,CUQS;5) = +20*T

FCC_A1
ADDITIONAL CONTRIBUTION FROM MAGNETIC ORDERING
Magnetic function below Curie Temperature
+1-.860338755*TAO**(-1)-.17449124*TAO**3-.00775516624*TAO**9
-.0017449124*TAO**15
Magnetic function above Curie Temperature
-.0426902268*TAO**(-5)-.0013552453*TAO**(-15)
-2.84601512E-04*TAO**(-25)
CONSTITUENTS: CU

G(FCC_A1,CU;0)-G(FCC_A1,CU;0) = 298.15<T< 3200.00: +GHSERCU

SYMBOL STATUS VALUE/FUNCTION

1 R 80000000 8.3145100E+00
2 RTLNP 20000000 +R*T*LN(1E-05*P)
103 GQCU 20000000 +16547-7.6815*T
104 GQS 20000000 -65357+165.396*T-13.513*T*LN(T)
105 GHSERCU 20000000
298.15<T< 1358.02: -7770.458+130.485403*T-24.112392*T*LN(T)
-.00265684*T**2+1.29223E-07*T**3+52478*T**(-1)
1358.02<T< 3200.00: -13542.33+183.804197*T-31.38*T*LN(T)
+3.64643E+29*T**(-9)
106 GS2GAS 20000000
298.15<T< 1000.00: +117374.548+2.98629558*T-34.09678*T*LN(T)
-.002325464*T**2+1.85480167E-07*T**3+128593.6*T**(-1)
1000.00<T< 3400.00: +117352.438+2.50383258*T-34.04744*T*LN(T)
-.0021150245*T**2+9.16602333E-08*T**3+175718.45*T**(-1)
3400.00<T< 6000.00: +124361.091+14.5182895*T-36.1923*T*LN(T)
-5.930925E-04*T**2-7.54259333E-09*T**3-7484105*T**(-1)
107 GSSLIQ 20000000
298.15<T< 388.36: -4001.549+77.889686*T-15.504*T*LN(T)-.018629*T**2
-2.4942E-07*T**3-113945*T**(-1)
388.36<T< 428.15: -5285183.35+118449.585*T-19762.4*T*LN(T)
+32.79275*T**2-.0102214167*T**3+2.646735E+08*T**(-1)
428.15<T< 432.25: -8174995.23+319914.078*T-57607.3*T*LN(T)
+135.3045*T**2-.0529973333*T**3
432.25<T< 453.15: -219408.801+7758.83993*T-1371.85*T*LN(T)
+2.845035*T**2-.00101380333*T**3
453.15<T< 717.00: +92539.872-1336.36627*T+202.958*T*LN(T)
-.2531915*T**2+5.18835E-05*T**3-8202200*T**(-1)
717.00<T< 1300.00: -6889.972+176.35482*T-32*T*LN(T)
108 GCULIQ 20000000
298.15<T< 1358.02: +12964.84-9.510243*T-5.83932E-21*T**7+GHSERCU
1358.02<T< 3200.00: +13495.4-9.920463*T-3.64643E+29*T**(-9)+GHSERCU

GES:
GES: @?<Hit_return_to_continue>
GES: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3:
POLY_3:
POLY_3:
POLY_3: l-st ph
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1 ENTERED 0.00000000E+00 0.00000000E+00
QUASI ENTERED 0.00000000E+00 0.00000000E+00
GAS ENTERED 0.00000000E+00 0.00000000E+00
POLY_3: c-st p *=sus
... the command in full is CHANGE_STATUS
POLY_3: c-st p q gas
... the command in full is CHANGE_STATUS
Status: /ENTERED/: ENTERED
Start value, number of moles /0/: 0
POLY_3:
POLY_3:
POLY_3: s-c t=1473 p=1e5 n=1 x(s)=.33
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1978 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: l-e
... the command in full is LIST_EQUILIBRIUM
Output file: /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=1473, P=1E5, N=1, X(S)=0.33
DEGREES OF FREEDOM 0

Temperature 1473.00 K (1199.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.31576E+01
Total Gibbs energy -1.24169E+05, Enthalpy 1.52783E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

CU 6.7000E-01 8.0094E-01 8.2231E-04 -8.6997E+04 SER
S 3.3000E-01 1.9906E-01 8.3318E-08 -1.9964E+05 SER

QUASI Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 5.3158E+01, Volume fraction 0.0000E+00 Mass fractions:
CU 8.00936E-01 S 1.99064E-01
POLY_3: @?<Hit_return_to_continue>
POLY_3: s-r-s s gas
... the command in full is SET_REFERENCE_STATE
Temperature /*/: *
Pressure /1E5/: 1E5
POLY_3: sh acr(s)
... the command in full is SHOW_VALUE
ACR(S)=2.1652884E-3
POLY_3: @?<Hit_return_to_continue>
POLY_3: s-a-v 1 x(s)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: .3
Max value /1/: .4
Increment /.0025/: .0025
POLY_3: save tcex49 y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: NORMAL
No initial equilibrium, using default
Step will start from axis value 0.330000
Global calculation of initial equilibrium ....OK

Phase Region from 0.330000 for:

QUASI
Global test at 3.50000E-01 .... OK
Global check of adding phase at 3.61133E-01
Calculated 15 equilibria

Phase Region from 0.361133 for:

GAS
QUASI
Global test at 3.80000E-01 .... OK
Terminating at 0.400000
Calculated 19 equilibria

Phase Region from 0.330000 for:

QUASI
Global test at 3.10000E-01 .. Creating a new composition set QUASI#2
Backtracking to find phase change for QUASI#2
Global test at 3.27500E-01 .... OK
Global test at 3.22500E-01 .... OK
Global test at 3.17500E-01 .... OK
Global test at 3.12500E-01 .... OK
Global check of adding phase at 3.11581E-01
Calculated 11 equilibria

Phase Region from 0.311581 for:

QUASI#1
QUASI#2
Terminating at 0.300000
Calculated 8 equilibria
*** Buffer saved on file: tcex49.POLY3
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: s-d-a x x(s)

... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use MOLE_FRACTION S instead of X(S)
POST: s-d-a y acr(s)
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 49a
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
The composition set QUASI#3 created from the store file
POST:
POST: @?<Hit_return_to_continue>
POST: s-a-ty y log
... the command in full is SET_AXIS_TYPE
POST: set-title example 49b
POST: pl
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: s-d-a y y(quasi,*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST:
POST: s-a-ty y lin
... the command in full is SET_AXIS_TYPE
POST: s-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 49c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:
POST:@?
POST: back
POLY_3: read tcex49
... the command in full is READ_WORKSPACES
POLY_3:
POLY_3:
POLY_3: s-c t=1573
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1978 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 0.330000
Global calculation of initial equilibrium ....OK

Phase Region from 0.330000 for:

QUASI
Global test at 3.50000E-01 .... OK
Global check of adding phase at 3.56605E-01
Calculated 13 equilibria

Phase Region from 0.356605 for:

GAS
QUASI
Global test at 3.75000E-01 .... OK
Global test at 4.00000E-01 .... OK
Terminating at 0.400000
Calculated 21 equilibria

Phase Region from 0.330000 for:

QUASI
Global test at 3.10000E-01 .... OK
Terminating at 0.300000
Calculated 15 equilibria
*** Buffer saved on file: tcex49.POLY3
POLY_3:
POLY_3: read tcex49
... the command in full is READ_WORKSPACES
POLY_3:
POLY_3:
POLY_3: s-c t=1673
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1978 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 0.330000
Global calculation of initial equilibrium ....OK

Phase Region from 0.330000 for:

QUASI
Global test at 3.50000E-01 .... OK
Global check of adding phase at 3.52789E-01
Calculated 12 equilibria

Phase Region from 0.352789 for:

GAS
QUASI
Global test at 3.72500E-01 .... OK
Global test at 3.97500E-01 .... OK
Terminating at 0.400000
Calculated 22 equilibria

Phase Region from 0.330000 for:

QUASI
Global test at 3.10000E-01 .... OK
Terminating at 0.300000
Calculated 15 equilibria
*** Buffer saved on file: tcex49.POLY3
POLY_3:
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: s-d-a y mur(s)

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a x x(s)
... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use MOLE_FRACTION S instead of X(S)
POST: set-title example 49d
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
The composition set QUASI#2 created from the store file
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 9 seconds
THERMO-CALC (2008.05.27:17.03) :example 49a
DATABASE:User data 2008. 5.27
T=1473, P=1E5, N=1;
1.0
0.9
0.8
0.7
0.6
0.5

ACR(S)
0.4
0.3
0.2
0.1
0
0.30 0.32 0.34 0.36 0.38 0.40
X(S)
THERMO-CALC (2008.05.27:17.03) :example 49b
DATABASE:User data 2008. 5.27
T=1473, P=1E5, N=1;
100

10-1

10-2

ACR(S)
10-3

10-4
0.30 0.32 0.34 0.36 0.38 0.40
X(S)
THERMO-CALC (2008.05.27:17.03) :example 49c
DATABASE:User data 2008. 5.27
T=1473, P=1E5, N=1;
1.0 2 2 1:X(S),Y(QUASI#1,CUQ)
2 2
2:X(S),Y(QUASI#1,CUQS)
0.9 3:X(S),Y(QUASI#1,SQ)

0.8
0.7
0.6
0.5
0.4

Y(QUASI,*)
0.3
0.2
0.1 1 3
1 3
33 1 1
0
0.30 0.32 0.34 0.36 0.38 0.40
X(S)
THERMO-CALC (2008.05.27:17.03) :example 49d
DATABASE:User data 2008. 5.27
T=1473, P=1E5, N=1;
0
-1
-2
-3
-4
-5

MUR(S)
-6
-7
-8
-9
4
10
-10
0.30 0.32 0.34 0.36 0.38 0.40
X(S)
50

Quasichemical Model via TDB

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw user tcex50
... the command in full is SWITCH_DATABASE
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command

TDB_USER: d-sys fe s
... the command in full is DEFINE_SYSTEM
FE S DEFINED
TDB_USER: get
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A T Dinsdale, SGTE lattice stabilities, Calphad 1991’

’Kongoli, Dessureault and Pelton, Met Trans B, 29B (1998) p 591-601’
AFTER ...
-OK-
TDB_USER: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: c-st p *=sus
... the command in full is CHANGE_STATUS
POLY_3: c-st p quasi=ent 1
... the command in full is CHANGE_STATUS
POLY_3: s-r-s s quasi * 1E5
... the command in full is SET_REFERENCE_STATE
POLY_3: enter fun lng=log(acr(s)/x(s));
... the command in full is ENTER_SYMBOL
POLY_3: s-c t=1573 p=1e5 n=1 x(s)=.35
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 2 s
POLY_3: s-a-v 1 x(s) 0 .6,,,,
... the command in full is SET_AXIS_VARIABLE
POLY_3:
POLY_3: s-c t=1473
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: s-c t=1573
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: s-c t=1673
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: s-c t=1773
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: s-c t=1873
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: save tcex50 y
... the command in full is SAVE_WORKSPACES
POLY_3: step normal
... the command in full is STEP_WITH_OPTIONS
Global calculation of initial equilibrium ....OK
Global calculation of initial equilibrium ....OK
Global calculation of initial equilibrium ....OK
Global calculation of initial equilibrium ....OK
Global calculation of initial equilibrium ....OK

Phase Region from 0.350000 for:

QUASI
Global test at 4.70000E-01 .... OK
Terminating at 0.600000
Calculated 20 equilibria

Phase Region from 0.350000 for:

QUASI
Global test at 2.30000E-01 .. Creating a new composition set QUASI#2
Backtracking to find phase change for QUASI#2
Global test at 3.35000E-01 .... OK
Global test at 3.05000E-01 .... OK
Global test at 2.75000E-01 .... OK
Global test at 2.57000E-01 .... OK
Global check of adding phase at 2.55243E-01
Calculated 11 equilibria

Phase Region from 0.255243 for:

QUASI#1
QUASI#2
Global test at 1.46000E-01 .... OK
Global check of removing phase at 1.39331E-01
Calculated 11 equilibria

Phase Region from 0.139331 for:

QUASI#2
Global test at 2.60000E-02 .... OK
Backtracking to find phase change for QUASI#1
Global test at 1.31000E-01 .... OK
Global test at 1.01000E-01 .... OK
Global test at 7.10000E-02 .... OK
Global test at 4.10000E-02 .... OK
Global test at 1.10000E-02 .... OK
Terminating at 0.127672E-10
Calculated 14 equilibria

:
:
:

Phase Region from 0.350000 for:

QUASI#1
Global test at 3.80000E-01 .... OK
Global test at 4.10000E-01 .... OK
Global test at 4.40000E-01 .... OK
Global test at 4.70000E-01 .... OK
Global test at 5.00000E-01 .... OK
Global test at 5.30000E-01 .... OK
Global test at 5.60000E-01 .... OK
Global test at 5.90000E-01 .... OK
Terminating at 0.600000
Calculated 20 equilibria

Phase Region from 0.350000 for:

QUASI#1
Global test at 3.20000E-01 .... OK
Global test at 2.90000E-01 .... OK
Global test at 2.60000E-01 .... OK
Global test at 2.30000E-01 .... OK
Global test at 2.00000E-01 .... OK
Global test at 1.70000E-01 .... OK
Global test at 1.40000E-01 .... OK
Global test at 1.10000E-01 .... OK
Global test at 8.00000E-02 .... OK
Global test at 5.00000E-02 .... OK
Global test at 2.00000E-02 .... OK
Global test at 1.50002E-14 .... OK
Terminating at 0.123222E-10
Calculated 27 equilibria

Phase Region from 0.350000 for:

QUASI#1
Global test at 3.20000E-01 .... OK
Global test at 2.90000E-01 .... OK
Global test at 2.60000E-01 .... OK
Global test at 2.30000E-01 .... OK
Global test at 2.00000E-01 .... OK
Global test at 1.70000E-01 .... OK
Global test at 1.40000E-01 .... OK
Global test at 1.10000E-01 .... OK
Global test at 8.00000E-02 .... OK
Global test at 5.00000E-02 .... OK
Global test at 2.00000E-02 .... OK
Global test at 1.50019E-14 .... OK
Terminating at 0.122058E-10
Calculated 27 equilibria
*** Buffer saved on file: tcex50.POLY3
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: s-d-a x x(s)

... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use MOLE_FRACTION S instead of X(S)
POST: s-d-a y lng
... the command in full is SET_DIAGRAM_AXIS
POST: s-s y n -10 -1
... the command in full is SET_SCALING_STATUS
POST: set-title log(gamma_S) in Fe-S liquid
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
The composition set QUASI#3 created from the store file
POST:
POST: @?<Hit_return_to_continue>
POST: back
POLY_3: read tcex50
... the command in full is READ_WORKSPACES
POLY_3: rei
... the command in full is REINITIATE_MODULE
POLY_3: c-st p *=sus
... the command in full is CHANGE_STATUS
POLY_3: c-st p quasi=ent 1
... the command in full is CHANGE_STATUS
POLY_3: s-r-s s quasi * 1E5
... the command in full is SET_REFERENCE_STATE
POLY_3: enter fun lng=log(acr(s)/x(s));
... the command in full is ENTER_SYMBOL
POLY_3: s-c t=1773 p=1e5 n=1 x(s)=.1
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: save tcex50 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

POLY_3: s-a-v 1 x(s) 0 .14 ,,,,

... the command in full is SET_AXIS_VARIABLE
POLY_3: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: s-c t=1823
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: s-c t=1873
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 2 s
POLY_3: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: s-c t=1923
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: s-c t=1973
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: s-c t=2023
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: step normal
... the command in full is STEP_WITH_OPTIONS
Global calculation of initial equilibrium ....OK
Global calculation of initial equilibrium ....OK
Global calculation of initial equilibrium ....OK
Global calculation of initial equilibrium ....OK
Global calculation of initial equilibrium ....OK
Global calculation of initial equilibrium ....OK

Phase Region from 0.100000E+00 for:

QUASI
Global test at 1.28000E-01 .... OK
Terminating at 0.140000
Calculated 15 equilibria

Phase Region from 0.100000E+00 for:

QUASI
Global test at 7.20000E-02 .... OK
Global test at 3.70000E-02 .... OK
Global test at 2.00000E-03 .... OK
Terminating at 0.123099E-10
Calculated 32 equilibria

Phase Region from 0.100000 for:

QUASI
Global test at 1.28000E-01 .... OK
Terminating at 0.140000
Calculated 15 equilibria

Phase Region from 0.100000 for:

QUASI
Global test at 7.20000E-02 .... OK
Global test at 3.70000E-02 .... OK
Global test at 2.00000E-03 .... OK
Terminating at 0.122501E-10
Calculated 32 equilibria

:
:
:

Phase Region from 0.100000E+00 for:

QUASI
Global test at 1.28000E-01 .... OK
Terminating at 0.140000
Calculated 15 equilibria

Phase Region from 0.100000E+00 for:

QUASI
Global test at 7.20000E-02 .... OK
Global test at 3.70000E-02 .... OK
Global test at 2.00000E-03 .... OK
Terminating at 0.120889E-10
Calculated 32 equilibria

Phase Region from 0.100000E+00 for:

QUASI
Global test at 1.28000E-01 .... OK
Terminating at 0.140000
Calculated 15 equilibria

Phase Region from 0.100000E+00 for:

QUASI
Global test at 7.20000E-02 .... OK
Global test at 3.70000E-02 .... OK
Global test at 2.00000E-03 .... OK
Terminating at 0.120406E-10
Calculated 32 equilibria
*** Buffer saved on file: tcex50.POLY3
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

POST: s-d-a x x(s)

... the command in full is SET_DIAGRAM_AXIS
Warning: maybe you should use MOLE_FRACTION S instead of X(S)
POST: s-d-a y lng
... the command in full is SET_DIAGRAM_AXIS
POST: s-s x n 0 .14
... the command in full is SET_SCALING_STATUS
POST: s-s y n -6.5 -3.5
... the command in full is SET_SCALING_STATUS
POST: set-title log(gamma_S)in Fe-S liquid
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: back
POLY_3: read tcex50
... the command in full is READ_WORKSPACES
POLY_3:
POLY_3: rei
... the command in full is REINITIATE_MODULE
POLY_3: s-c x(s)=.01 t=1900 n=1 p=1e5
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1981 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: l-e,,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: USER

Conditions:
X(S)=1E-2, T=1900, N=1, P=1E5
DEGREES OF FREEDOM 0

Temperature 1900.00 K (1626.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.56092E+01
Total Gibbs energy -1.19028E+05, Enthalpy 7.56841E+04, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

FE 9.9000E-01 9.9423E-01 5.9397E-04 -1.1736E+05 SER
S 1.0000E-02 5.7663E-03 5.9092E-05 -1.5381E+05 QUASI
QUASI Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 5.5609E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 9.94234E-01 S 5.76631E-03
POLY_3: @?<Hit_return_to_continue>
POLY_3: add -2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: s-c t=1200
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1981 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY_3: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: s-a-v 1 x(s) 0 .5 0.01
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 t 1000 2000 10
... the command in full is SET_AXIS_VARIABLE
POLY_3: save tcex50 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

POLY_3: map
Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Generating start point 1

Generating start point 2
Generating start point 3
Generating start point 4

Phase region boundary 1 at: 5.000E-03 1.792E+03

** BCC_A2
QUASI
Calculated 18 equilibria

Phase region boundary 2 at: 5.000E-03 1.792E+03

** BCC_A2
QUASI
Calculated. 21 equilibria

Phase region boundary 3 at: 6.305E-02 1.667E+03

** BCC_A2
** FCC_A1
QUASI

Phase region boundary 4 at: 6.305E-02 1.667E+03

** FCC_A1
QUASI
Calculated. 162 equilibria

:
:
:

Phase region boundary 8 at: 0.000E+00 1.667E+03

BCC_A2
** FCC_A1

Phase region boundary 9 at: 6.305E-02 1.667E+03

** BCC_A2
QUASI
Calculated 65 equilibria

Phase region boundary 10 at: 2.243E-01 1.200E+03

** FCC_A1
QUASI
Calculated. 3 equilibria
Terminating at known equilibrium

Phase region boundary 11 at: 2.243E-01 1.200E+03

** FCC_A1
QUASI
Calculated. 260 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: tcex50.POLY3
CPU time for maping 17 seconds
POLY_3: po
... the command in full is POST

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: set-title Fe-S fcc/liq and bcc/liq

POST: s-l d
... the command in full is SET_LABEL_CURVE_OPTION
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 165 seconds
THERMO-CALC (2008.05.27:17.07) :log(gamma_S) in Fe-S liquid
DATABASE:USER
T=1873, P=1E5, N=1;
-1

-2

-3

-4

-5

-6

-7

FUNCTION LNG
-8

-9

-10
0 0.1 0.2 0.3 0.4 0.5 0.6
X(S)
THERMO-CALC (2008.05.27:17.08) :log(gamma_S)in Fe-S liquid
DATABASE:USER
T=1773, P=1E5, N=1, X(S)=0.1;
-3.5

-4.0

-4.5

-5.0

-5.5

FUNCTION LNG
-6.0

-6.5
0 0.02 0.04 0.06 0.08 0.10 0.12 0.14
X(S)
THERMO-CALC (2008.05.27:17.09) :Fe-S fcc/liq and bcc/liq
DATABASE:USER
N=1, P=1E5
2000 1:BCC_A2
2:QUASI
1900 3:FCC_A1
1
2
1800
1700 1
3 2 2

1600
1500
1400
1300

TEMPERATURE_KELVIN
1200
1100 1 2

1000
0 0.1 0.2 0.3 0.4 0.5
MOLE_FRACTION S
51

Calculation of molar volume,

thermal expansivity and density
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ This example shows calculations of volume, thermal expansivity
SYS: @@ and density
SYS:
SYS: set-log ex51,,
SYS:
SYS: go data
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: sw tcfe6
... the command in full is SWITCH_DATABASE
TDB_TCFE6:
TDB_TCFE6: @@ volume of a unary system
TDB_TCFE6: d-sys fe
... the command in full is DEFINE_SYSTEM
FE DEFINED
TDB_TCFE6: rej-ph * all
... the command in full is REJECT
LIQUID:L BCC_A2 FCC_A1
HCP_A3 LAVES_PHASE_C14 REJECTED
TDB_TCFE6: rest-ph fcc,bcc,liq
... the command in full is RESTORE
FCC_A1 BCC_A2 LIQUID:L
RESTORED
TDB_TCFE6: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’
’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89;
Molar volumes’
-OK-
TDB_TCFE6:
TDB_TCFE6: go poly
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=400, n=1, p=1e5
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 3 grid points in 0 s
POLY_3: s-a-v 1 t 298 2000,,
... the command in full is SET_AXIS_VARIABLE
POLY_3:
POLY_3: save tcex51 y
... the command in full is SAVE_WORKSPACES
POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 400.000
Global calculation of initial equilibrium ....OK

Phase Region from 400.000 for:

BCC_A2
Global test at 4.80000E+02 .... OK
Global test at 5.80000E+02 .... OK
Global test at 6.80000E+02 .... OK
Global test at 7.80000E+02 .... OK
Global test at 8.80000E+02 .... OK
Global test at 9.80000E+02 .... OK
Global test at 1.08000E+03 .... OK
Global test at 1.18000E+03 .... OK
Global check of adding phase at 1.18481E+03
Calculated 81 equilibria

Phase Region from 1184.81 for:

BCC_A2
FCC_A1
Calculated 2 equilibria

Phase Region from 1184.81 for:

Phase Region from 1667.47 for:

BCC_A2
FCC_A1
Calculated 2 equilibria

Phase Region from 1667.47 for:

BCC_A2
Global test at 1.74000E+03 .... OK
Global check of adding phase at 1.81095E+03
Calculated 18 equilibria

Phase Region from 1810.95 for:

LIQUID
BCC_A2
Calculated 2 equilibria

Phase Region from 1810.95 for:

LIQUID
Global test at 1.89000E+03 .... OK
Global test at 1.99000E+03 .... OK
Terminating at 2000.00
Calculated 22 equilibria

Phase Region from 400.000 for:

BCC_A2
Global test at 3.20000E+02 .... OK
Terminating at 298.000
Calculated 14 equilibria
*** Buffer saved on file: tcex51.POLY3
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x t-k

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y vm
... the command in full is SET_DIAGRAM_AXIS
POST:
POST: set-title example 51a
POST: s-l e
... the command in full is SET_LABEL_CURVE_OPTION
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:@?
POST: @@ define and plot density
POST: ent fun density=b*1e-3/vm;
... the command in full is ENTER_SYMBOL
POST: s-d-a y density
... the command in full is SET_DIAGRAM_AXIS
POST: set-axis-text y n
... the command in full is SET_AXIS_TEXT_STATUS
AXIS TEXT : Density (kg/m3)
POST: set-title example 51b
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:@?
POST: @@ define and plot coefficient of linear
POST: @@ thermal expansion
POST: ent fun alpha_bcc=vm(bcc).t/vm(bcc)/3;
... the command in full is ENTER_SYMBOL
POST: s-d-a y alpha_bcc
... the command in full is SET_DIAGRAM_AXIS
POST: s-l d
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-axis-text y n
... the command in full is SET_AXIS_TEXT_STATUS
AXIS TEXT : Thermal expansivity of bcc
POST: set-title example 51c
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST:@?
POST: back
POLY_3: @@ volume of Fe-C binary system
POLY_3: go d
... the command in full is GOTO_MODULE
TDB_TCFE6: rej sys
... the command in full is REJECT
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
TDB_TCFE6: de-sys fe c
... the command in full is DEFINE_SYSTEM
FE C DEFINED
TDB_TCFE6: rej-ph * all
... the command in full is REJECT
LIQUID:L BCC_A2 FCC_A1
HCP_A3 DIAMOND_FCC_A4 GRAPHITE
CEMENTITE M23C6 M7C3
M5C2 KSI_CARBIDE FE4N_LP1
FECN_CHI LAVES_PHASE_C14 REJECTED
TDB_TCFE6: res-ph fcc,bcc,cem,liq
... the command in full is RESTORE
FCC_A1 BCC_A2 CEMENTITE
LIQUID:L RESTORED
TDB_TCFE6: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

POLY version 3.32, Dec 2007

POLY_3: s-c t=400, n=1, p=1e5
... the command in full is SET_CONDITION
POLY_3: s-c w(c)=.6e-2
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 412 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: s-a-v 1 t 298 2000,,
... the command in full is SET_AXIS_VARIABLE
POLY_3:
POLY_3: save tcex51 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

POLY_3: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 400.000
Global calculation of initial equilibrium ....OK

Phase Region from 400.000 for:

BCC_A2
CEMENTITE
Global test at 4.80000E+02 .... OK
Global test at 5.80000E+02 .... OK
Global test at 6.80000E+02 .... OK
Global test at 7.80000E+02 .... OK
Global test at 8.80000E+02 .... OK
Global test at 9.80000E+02 .... OK
Global check of adding phase at 9.99783E+02
Calculated 62 equilibria

Phase Region from 999.783 for:

BCC_A2
CEMENTITE
FCC_A1
Calculated 2 equilibria

Phase Region from 999.783 for:

BCC_A2
FCC_A1
Global check of removing phase at 1.02363E+03
Calculated 6 equilibria

Phase Region from 1023.63 for:

FCC_A1
Global test at 1.10000E+03 .... OK
Global test at 1.20000E+03 .... OK
Global test at 1.30000E+03 .... OK
Global test at 1.40000E+03 .... OK
Global test at 1.50000E+03 .... OK
Global test at 1.60000E+03 .... OK
Global check of adding phase at 1.69090E+03
Calculated 70 equilibria
Phase Region from 1690.90 for:
LIQUID
FCC_A1
Global check of removing phase at 1.76294E+03
Calculated 10 equilibria

Phase Region from 1762.94 for:

LIQUID
Global test at 1.84000E+03 .... OK
Global test at 1.94000E+03 .... OK
Terminating at 2000.00
Calculated 27 equilibria

Phase Region from 400.000 for:

BCC_A2
CEMENTITE
Global test at 3.20000E+02 .... OK
Terminating at 298.000
Calculated 14 equilibria
*** Buffer saved on file: tcex51.POLY3
POLY_3: post
POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: s-d-a x t-k

... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y vm
... the command in full is SET_DIAGRAM_AXIS
POST:
POST: set-title example 51d
POST: s-l e
... the command in full is SET_LABEL_CURVE_OPTION
POST: plot
... the command in full is PLOT_DIAGRAM
PLOTFILE : /SCREEN/:
POST:
POST: @?<Hit_return_to_continue>
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST: CPU time 6 seconds
THERMO-CALC (2008.05.27:17.09) :example 51a
DATABASE:TCFE6
N=1, P=1E5
82 1: BCC_A2
2: BCC_A2 FCC_A1
5 3: FCC_A1
4: LIQUID BCC_A2
80 5: LIQUID

78
4
1
76

VM
2

3
74 2

1
72
1
10-7
70
0 500 1000 1500 2000
TEMPERATURE_KELVIN
THERMO-CALC (2008.05.27:17.09) :example 51b
DATABASE:TCFE6
N=1, P=1E5
7900 1 1: BCC_A2
2: BCC_A2 FCC_A1
7800 3: FCC_A1
4: LIQUID BCC_A2
1 5: LIQUID
7700
7600 2
3
7500
7400 2
1
7300 4

Density (kg/m3)
7200
7100
7000
5
6900
0 500 1000 1500 2000
TEMPERATURE_KELVIN
THERMO-CALC (2008.05.27:17.09) :example 51c
DATABASE:TCFE6
N=1, P=1E5
24 1:T,ALPHA_BC

22 1
1
1
1
20
1

18 1

16 1

Thermal expansivity of bcc

1
12
10-6
10
0 500 1000 1500 2000
TEMPERATURE_KELVIN
THERMO-CALC (2008.05.27:17.09) :example 51d
DATABASE:TCFE6
N=1, P=1E5, W(C)=6E-3;
80 1: BCC_A2 CEMENTITE
2: BCC_A2 CEMENTITE FCC_A1
79 6 3: BCC_A2 FCC_A1
4: FCC_A1
78 5: LIQUID FCC_A1
6: LIQUID
77
76
75
5

VM
74
73 4

72 2
3
71 1

-7
70 1
10
69
0 500 1000 1500 2000
TEMPERATURE_KELVIN
52

Changing the excess models for interaction

parameters in a solution phase
Thermo-Calc version S on Linux
Copyright (1993,2007) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at 25-05-08 11:43:58
Only for use at TCSAB
Local contact Annika Hovmark
SYS:SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@
SYS: @@
SYS: @@ ====================================================================
SYS: @@ Example showing how to change the excess models for binary/ternary
SYS: @@ interactions in a solution phase, either through direct interactive
SYS: @@ amendments of phase descriptions within the GES module, or enforced
SYS: @@ by specific type-definitions given in a database file retrieved by
SYS: @@ the TDB module.
SYS: @@ ------------------------------------------------------------------
SYS: @@ For Binary Excess Model:
SYS: @@ from the default R-K model to Mixed-Excess-Model
SYS: @@ (Note the phase has to be a substitutional phase)
SYS: @@ ------------------------------------------------------------------
SYS: @@ For Ternary Extrapolation Model:
SYS: @@ from the default R-K-M model to Toop_Kohler model
SYS: @@
SYS:
SYS: set-log TCEX52.LOG
Heading: Example showing how to enter a TOOP binary extrapolation model
SYS:
SYS: go data
... the command in full is GOTO_MODULE
THERMODYNAMIC DATABASE module running on UNIX / KTH
Current database: TCS Steels/Fe-Alloys Database v6

VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
TDB_TCFE6: rej sys
... the command in full is REJECT
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
TDB_TCFE6:
TDB_TCFE6: go gibbs
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM version 5.2
First version released 1-Jan-78, last update 20-Nov-2007

GES:
GES: ent-el /- VA A B C
... the command in full is ENTER_ELEMENT
GES:
GES: am_el_d /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00
... the command in full is AMEND_ELEMENT_DATA
GES: am_el_d VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00
... the command in full is AMEND_ELEMENT_DATA
GES: am_el_d A UNKNOWN 1.0000E+01 0.0000E+00 0.0000E+00
... the command in full is AMEND_ELEMENT_DATA
GES: am_el_d B BETA_RHOMBO_B 1.0811E+01 1.2220E+00 5.9000E+00
... the command in full is AMEND_ELEMENT_DATA
GES: am_el_d C GRAPHITE 1.2011E+01 1.0540E+00 5.7400E+00
... the command in full is AMEND_ELEMENT_DATA
GES:
GES: ent-phase LIQUID L, 1 A,B,C ; N N
... the command in full is ENTER_PHASE
GES:
GES: ent-param G(LIQUID,A;0) 298.15 0; 6000 N!
... the command in full is ENTER_PARAMETER
G(LIQUID,A;0)-H298(UNKNOWN,A;0)
GES: ent-param G(LIQUID,B;0) 298.15 0; 6000 N!
... the command in full is ENTER_PARAMETER
G(LIQUID,B;0)-H298(BETA_RHOMBO_B,B;0)
GES: ent-param G(LIQUID,C;0) 298.15 0; 6000 N!
... the command in full is ENTER_PARAMETER
G(LIQUID,C;0)-H298(GRAPHITE,C;0)
GES:
GES: ent-param L(LIQUID,A,B;0) 298.15 10000; 6000 N
... the command in full is ENTER_PARAMETER
L(LIQUID,A,B;0)
GES: ent-param L(LIQUID,A,B;1) 298.15 -10000; 6000 N
... the command in full is ENTER_PARAMETER
L(LIQUID,A,B;1)
GES:
GES: list-data ,,
Sorry, LIST-DATA disabled for this database

1OUTPUT FROM GIBBS ENERGY SYSTEM ON UNIX / KTH DATE 2008- 5-27
FROM DATABASE: UNKNOWN

ALL DATA IN SI UNITS

FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

-1 /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00
0 VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00
1 A UNKNOWN 1.0000E+01 0.0000E+00 0.0000E+00
2 B BETA_RHOMBO_B 1.0811E+01 1.2220E+00 5.9000E+00
3 C GRAPHITE 1.2011E+01 1.0540E+00 5.7400E+00

SPECIES STOICHIOMETRY
1 A A
2 B B
3 C C
4 VA VA

Sorry, no data output from this database

LIQUID
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
CONSTITUENTS: A,B,C
No data listing for this database

LIST_OF_REFERENCES
NUMBER SOURCE

GES: @?<Hit_return_to_continue>
GES:
GES: @@
GES: @@ First Step: Amending the binary excess model:
GES: @@ *********** ========================================================
GES: @@ The default binary excess model is the Redlich-Kister Model for all
GES: @@ the three associated binary interaction pairs (A-B, A-C and B-C)
GES: @@ in the substitutional LIQUID solution phase (without sublattice)
GES: @@ that consists of three elements (A, B and C).
GES: @@
GES: @@ Before changing this default binary excess model for the ternary
GES: @@ LIQUID solution phase, one must have already entered the G
GES: @@ parameters (for standard Gibbs energies of all pure end-members)
GES: @@ and L parameters (for binary R-K excess interaction energies),
GES: @@ as shown here!
GES: @@
GES: @@ In this particular example, we want to change from the default R-K
GES: @@ binary excess model to the Mixed-Excess-Model (with three different
GES: @@ binary excess models, namely Legendre, Polynom and Redlich-Kister
GES: @@ models, applied to the A-B, A-C and B-C binaries, respectively),
GES: @@ as demonstrated below:
GES: @@
GES:
GES: @@... For the A-B interaction, the Legendre binary excess model should
GES: @@ be used (rather than the default Redlich-Kister Model), with
GES: @@ the first species (i.e. A) as the independent constituent
GES: @@ and the second species (i.e. B) as the dependent constituent,
GES: @@ while the L parameters for the A-B interaction shall remain
GES: @@ the same as those handled by the R-K model.
GES: @@
GES: amend-phase-description liquid
AMEND WHAT /COMPOSITION_SETS/: ?
You can amend
EXCESS_MODEL
MAGNETIC_ORDERING
DEBYE_HUCKEL
STATUS_BITS
NEW_CONSTITUENT
RENAME_PHASE
COMPOSITION_SETS
GLASS_TRANSITION
DISORDERED_PART
MAJOR_CONSTITUENT
ZRO2_TRANSITION
REMOVE_ADDITIONS
QUASICHEM_IONIC
QUASICHEM_FACT00
QUASICHEM_IRSID
TERNARY_EXTRAPOLAT
HKF_ELECTROSTATIC
DEFAULT_STABLE
SITE_RATIOS
FRACTION_LIMITS
AMEND WHAT /COMPOSITION_SETS/: excess
MODEL NAME /REDLICH-KISTER_MUGGIANU/: ?
REDLICH-KISTER_MUGGIANU
REDLICH-KISTER_KOHLER
FLORY-HUGGINS POLYMER MODEL
MIXED-EXCESS-MODELS (R-K default)
HKF
PITZER
CENTRAL_ATOM_MODEL

MODEL NAME /REDLICH-KISTER_MUGGIANU/: mixed

First (the independent) constituent: ?
UNKNOWN QUESTION First (the independent) constituent:
First (the independent) constituent: A
Second (the dependent) constituent: B
Excess model type: /LEGENDRE/: ?
Legal choices are: LEGENDRE, POLYNOM or REDLICH-KISTER
Excess model type: /LEGENDRE/: legendre
Any other non-Redlich-Kister binary excess parameters?
First (the independent) constituent: NONE
GES:
GES: list-data ,,
Sorry, LIST-DATA disabled for this database

1OUTPUT FROM GIBBS ENERGY SYSTEM ON UNIX / KTH DATE 2008- 5-27
FROM DATABASE:

ALL DATA IN SI UNITS

FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

SPECIES STOICHIOMETRY
1 A A
2 B B
3 C C
4 VA VA

Sorry, no data output from this database

LIQUID
EXCESS MODEL IS MIXED-EXCESS-MODELS (R-K default)
CONSTITUENTS: A,B,C
No data listing for this database

LIST_OF_REFERENCES
NUMBER SOURCE

GES: @?<Hit_return_to_continue>
GES:
GES: @@... For the A-C interaction, the Polynom binary excess model should
GES: @@ be used (rather than the default Redlich-Kister Model), with
GES: @@ the second species (i.e. C) as the independent constituent
GES: @@ and the first species (i.e. A) as the dependent constituent,
GES: @@ while the L parameters for the A-C interaction shall remain
GES: @@ the same as those handled by the R-K model.
GES: @@
GES: ent-param G(LIQUID,A,C;0) 298.15 10000; 6000 N
... the command in full is ENTER_PARAMETER
G(LIQUID,A,C;0)
GES: ent-param G(LIQUID,A,C;1) 298.15 5000; 6000 N
... the command in full is ENTER_PARAMETER
G(LIQUID,A,C;1)
GES:
GES: amend-phase-des LIQUID excess mixed C A polynom
... the command in full is AMEND_PHASE_DESCRIPTION

Any other non-Redlich-Kister binary excess parameters?

First (the independent) constituent:
GES: list-data ,,
Sorry, LIST-DATA disabled for this database

1OUTPUT FROM GIBBS ENERGY SYSTEM ON UNIX / KTH DATE 2008- 5-27
FROM DATABASE:

ALL DATA IN SI UNITS

FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

SPECIES STOICHIOMETRY
1 A A
2 B B
3 C C
4 VA VA

Sorry, no data output from this database

LIQUID
EXCESS MODEL IS MIXED-EXCESS-MODELS (R-K default)
CONSTITUENTS: A,B,C
No data listing for this database

LIST_OF_REFERENCES
NUMBER SOURCE

GES: @?<Hit_return_to_continue>
GES:
GES: @@... For the B-C interaction, the default Redlich-Kister binary
GES: @@ excess model shall still be used; so we do not need to amend
GES: @@ anything regarding that.
GES: @@
GES: ent-param G(LIQUID,B,C;0) 298.15 10000; 6000 N
... the command in full is ENTER_PARAMETER
G(LIQUID,B,C;0)
GES: ent-param G(LIQUID,B,C;1) 298.15 -2000; 6000 N
... the command in full is ENTER_PARAMETER
G(LIQUID,B,C;1)
GES:
GES: list-data ,,
Sorry, LIST-DATA disabled for this database

1OUTPUT FROM GIBBS ENERGY SYSTEM ON UNIX / KTH DATE 2008- 5-27
FROM DATABASE:

ALL DATA IN SI UNITS

FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

SPECIES STOICHIOMETRY
1 A A
2 B B
3 C C
4 VA VA

Sorry, no data output from this database

LIQUID
EXCESS MODEL IS MIXED-EXCESS-MODELS (R-K default)
CONSTITUENTS: A,B,C
No data listing for this database

LIST_OF_REFERENCES
NUMBER SOURCE

GES: @?<Hit_return_to_continue>
GES:
GES: @@
GES: @@Second Step: Amending the ternary extrapolation model:
GES: @@************ =======================================================
GES: @@The default ternary excess model is the Redlich-Kister_Muggianu
GES: @@ Model (i.e., the MUGGIANU_RESTOR method for ternary extrapolation
GES: @@ based on binary parameters) for the associated ternary interaction
GES: @@ terms; when no ternary L parameter is entered for that, such a
GES: @@ default Redlich-Kister_Muggianu Model is thus to be used for
GES: @@ extrapolation from binary excess energies to ternary interactions
GES: @@ in the substitutional LIQUID solution phase (without sublattice)
GES: @@ that consists of three elements (A, B and C).
GES: @@
GES: @@However, in this particular example as illustrated in the following,
GES: @@ we shall change from this default R-K-M ternary excess model to
GES: @@ the TOOP-KOHLER method for the ternary extrapolation method, with
GES: @@ the species C as the Toop constituent, while the species A and B
GES: @@ as the Kohler constituents (entering A and B, or B and A, as the
GES: @@ basis constituent and first interacting constituent). This will
GES: @@ implicitly enforce that, during the ternary extrapolation, only
GES: @@ the A-B binary interaction parameters are utilized in accordance
GES: @@ with the Kohler ternary extrapolation formula for A-B-C ternary
GES: @@ interaction, while any other binary interaction parameters
GES: @@ involving the Toop species C (i.e., of A-C and B-C binaries) are
GES: @@ used in line with the Toop-Kohler ternary extrapolation formula
GES: @@ (for the A-C-B and B-C-A ternary interactions). This makes the
GES: @@ extrapolated ternary excess interaction terms different from
GES: @@ those handled either by the default MUGGIANU_RESTOR method
GES: @@ or by the alternative KOHLER-ALL method.
GES: @@
GES: @@Note that only when all the relevant binary excess energies in a
GES: @@ ternary system are treated by the default Redlich-Kister Model
GES: @@ (i.e., the Mixed-Excess-Model should have not been used), the
GES: @@ MUGGIANU_RESTOR method for ternary extrapolations is equivalent
GES: @@ to the Redlich-Kister_Muggianu Model, or the KOHLER-ALL method
GES: @@ to the Redlich-Kister_Kohler Model.
GES: @@
GES: amend_phase-des LIQUID
... the command in full is AMEND_PHASE_DESCRIPTION
AMEND WHAT /COMPOSITION_SETS/: ?
You can amend
EXCESS_MODEL
MAGNETIC_ORDERING
DEBYE_HUCKEL
STATUS_BITS
NEW_CONSTITUENT
RENAME_PHASE
COMPOSITION_SETS
GLASS_TRANSITION
DISORDERED_PART
MAJOR_CONSTITUENT
ZRO2_TRANSITION
REMOVE_ADDITIONS
QUASICHEM_IONIC
QUASICHEM_FACT00
QUASICHEM_IRSID
TERNARY_EXTRAPOLAT
HKF_ELECTROSTATIC
DEFAULT_STABLE
SITE_RATIOS
FRACTION_LIMITS
AMEND WHAT /COMPOSITION_SETS/: TERN-EXT
Extrapolation method: /TOOP-KOHLER/: ?
Default method is Muggianu, you can use
TOOP-KOHLER
KOHLER-ALL
MUGGIANU_RESTOR
Extrapolation method: /TOOP-KOHLER/: TOOP-KOHLER
Constituent in sublattice 1: A
First interaction constituent: B
Toop constituent: C
GES:
GES: list-data ,,
Sorry, LIST-DATA disabled for this database

1OUTPUT FROM GIBBS ENERGY SYSTEM ON UNIX / KTH DATE 2008- 5-27
FROM DATABASE:

ALL DATA IN SI UNITS

FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

SPECIES STOICHIOMETRY
1 A A
2 B B
3 C C
4 VA VA

Sorry, no data output from this database

LIQUID
EXCESS MODEL IS MIXED-EXCESS-MODELS (R-K default)
CONSTITUENTS: A,B,C
No data listing for this database

LIST_OF_REFERENCES
NUMBER SOURCE

GES: @?<Hit_return_to_continue>
GES:
GES: @@ Third Step: Performing an equilibrium calculation
GES: @@ using the entered and amended descriptions.
GES: @@ *********** ========================================================
GES: @@
GES: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: s-c t=1500 p=1e5 n=1 x(b)=.2 x(c)=.3
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e , X
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database:
Conditions:
T=1500, P=1E5, N=1, X(B)=0.2, X(C)=0.3
DEGREES OF FREEDOM 0

Temperature 1500.00 K (1226.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.07655E+01
Total Gibbs energy -1.08413E+04, Enthalpy 2.00033E+03, Volume 0.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

A 5.0000E-01 5.0000E-01 4.7844E-01 -9.1946E+03 SER
B 2.0000E-01 2.0000E-01 1.9892E-01 -2.0140E+04 SER
C 3.0000E-01 3.0000E-01 5.5320E-01 -7.3838E+03 SER

LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 1.0765E+01, Volume fraction 0.0000E+00 Mole fractions:
A 5.00000E-01 C 3.00000E-01 B 2.00000E-01
POLY_3: sh qf(*)
... the command in full is SHOW_VALUE
QF(LIQUID)=0.52183912
POLY_3: sh gm(*) dgm(*)
... the command in full is SHOW_VALUE
GM(LIQUID)=-10841.257
DGM(LIQUID)=0
POLY_3:
POLY_3: save TCEX52a.POLY3 y
... the command in full is SAVE_WORKSPACES
POLY_3: @?<Hit_return_to_continue>
POLY_3:
POLY_3: @@ Fourth Step: Reading the same data from a small database and
POLY_3: @@ Performing the same equilibrium calculation.
POLY_3: @@ ************ =======================================================
POLY_3: @@
POLY_3: go data
... the command in full is GOTO_MODULE
TDB_TCFE6: rej sys
... the command in full is REJECT
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
TDB_TCFE6:
TDB_TCFE6: sw user TCEX52-TOOP.TDB
... the command in full is SWITCH_DATABASE
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command

VA /- DEFINED
TDB_USER: d-sys /all
... the command in full is DEFINE_SYSTEM
A B C
DEFINED
TDB_USER: l-sys const
... the command in full is LIST_SYSTEM
LIQUID:L :A B C:
TDB_USER: get
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

’Reference 2’
’Reference 1’
AFTER ...
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
-OK-
TDB_USER:
TDB_USER: @?<Hit_return_to_continue>
TDB_USER: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3:
POLY_3: s-c t=1500 p=1e5 n=1 x(b)=.2 x(c)=.3
... the command in full is SET_CONDITION
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1977 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e , X
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: USER

Conditions:
T=1500, P=1E5, N=1, X(B)=0.2, X(C)=0.3
DEGREES OF FREEDOM 0

Temperature 1500.00 K (1226.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.07655E+01
Total Gibbs energy -1.08413E+04, Enthalpy 2.00033E+03, Volume 0.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

A 5.0000E-01 5.0000E-01 4.7844E-01 -9.1946E+03 SER
B 2.0000E-01 2.0000E-01 1.9892E-01 -2.0140E+04 SER
C 3.0000E-01 3.0000E-01 5.5320E-01 -7.3838E+03 SER

LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 1.0765E+01, Volume fraction 0.0000E+00 Mole fractions:
A 5.00000E-01 C 3.00000E-01 B 2.00000E-01
POLY_3: sh qf(*)
... the command in full is SHOW_VALUE
QF(LIQUID)=0.52183912
POLY_3: sh gm(*) dgm(*)
... the command in full is SHOW_VALUE
GM(LIQUID)=-10841.257
DGM(LIQUID)=0
POLY_3:
POLY_3: save TCEX52b.POLY3 y
... the command in full is SAVE_WORKSPACES
POLY_3:
POLY_3: @@
POLY_3: @@ As you have noticed above, the calculated equilibrium (using the
POLY_3: @@ small database) is exactly the same as the first calculation
POLY_3: @@ (with data amended in the GES module step-by-step, for the
POLY_3: @@ binary/ternary excess models).
POLY_3: @@
POLY_3:
POLY_3: @?<Hit_return_to_continue>
POLY_3:
POLY_3: set-inter
... the command in full is SET_INTERACTIVE
POLY_3: CPU time 1 seconds
53

Pourbaix Diagram Calculations

through the TDB-GES-POLY-POST routine
Thermo-Calc version S on WinNT
Copyright (1993,2008) Foundation for Computational Thermodynamics,
Stockholm, Sweden
Double precision version linked at Thu May 22 12:19:09 2008
Only for use at TCSAB
Local contact Annika Hovmark

SYS: @@
SYS: @@ TCEX53: TCCS (Thermo-Calc Classic,Version S) Standard Example No 53
SYS: @@ ******* ============================================================
SYS: @@ Copyright: Thermo-Calc Software AB, Stockholm, Sweden
SYS: @@ Date: 2008-4-18
SYS: @@
SYS: @@ Pourbaix Diagram Calculations through the TDB-GES-POLY-POST routine
SYS: @@ ********************************************************************
SYS: @@ * Using PAQ2 or PAQS2 database;
SYS: @@ * For the Fe-X-H2O-NaCl heterogeneous interaction systems
SYS: @@ (X = Cr-Ni-Co)
SYS: @@ ====================================================================
SYS: @@ Note: The PAQ2 (TCS Public Aqueous Solution (SIT) Database, v2.4;
SYS: @@ using the SIT aqueous solution model) or PAQS2 (TCS Public
SYS: @@ Aqueous Solution Database, v2.4; using the Complete Revised
SYS: @@ HKF aqueous solution model) contains an AQUEOUS solution
SYS: @@ phase and REF_ELECTRODE phase (as a reference for electron
SYS: @@ in aqueous electrolyte systems), as well as some data for
SYS: @@ various solid phases (solution or stoichiometric) and
SYS: @@ gaseous mixture phase. Therefore, it can be used, via the
SYS: @@ Single-Database Option in the POURBAIX module or through
SYS: @@ the normal TDB-GES-PLOY-POST routine, for calculations of
SYS: @@ the so-called Pourbaix diagrams (i.e., Eh-pH plots) and
SYS: @@ other types of diagrams in aqueous-bearing multicomponent
SYS: @@ heterogeneous interaction systems.
SYS: @@ --------------------------------------------------------------------
SYS: @@ Also Note: The initial bulk compositions of Fe-based alloys in these
SYS: @@ testing calculations are just preliminarily assigned,
SYS: @@ in which the BCC_A2 and/or FCC_A1 solution phase(s) are
SYS: @@ considered as of primarily interest.
SYS: @@ For precise calculations, one shall have more practical
SYS: @@ inputs for the initial bulk compositions of alloys.
SYS: @@ --------------------------------------------------------------------
SYS: @@
SYS: set-echo
SYS:
SYS: set-log TCEX53.LOG
Heading: Pourbaix Diagram Calculations through the TDB-GES-POLY-POST routine
SYS:
SYS: @@ ====================================================================
SYS: @@ Step 1: Single-Point Calculations for H2O-NaCl system
SYS: @@ ********************************************************************
SYS: @@ To demonstrate how to define the molality of NaCl
SYS: @@ in an aqueous-bearing heterogeneous interaction system
SYS: @@
SYS:
SYS: @@... Retrieving data from the PAQ2 or PAQS2 database:
SYS: go d
... the command in full is GOTO_MODULE
TDB_TCFE6: rej sys
... the command in full is REJECT
VA DEFINED
IONIC_LIQ:Y L12_FCC B2_BCC
B2_VACANCY HIGH_SIGMA REJECTED
REINITIATING GES5 .....
TDB_TCFE6: @@ ------ switch on PAQ2 or PAQS2
TDB_TCFE6: sw PAQ2
... the command in full is SWITCH_DATABASE
Current database: TCS Public Aqueous Soln (SIT) TDB v2

PAQ2
Thermo-Calc PUBLIC AQUEOUS DATABASE FOR POURBAIX MODULE
(based on and replacing AQ in TCC/TCW & PAQ in TCC-Demo/TCW-Demo)
*******************************************************************
(Version 2.4, Feb. 2008)

This public aqueous solution database contains aqueous solution species,

and gaseous mixture species and solid/liquid (pure and solution) phases
in an 11-element system (Fe-Co-Cr-Na-Ni-C-H-O-N-S-Cl). As a demo version
of the complete TCAQ2 Aqueous Solution Database, it is specially designed
for uses with the special POURBAIX module which allows easy and automatic
calculations of the sp-called Pourbaix diagrams (i.e., Eh-pH plots) and
many types of property diagrams. It can also be used in normal TCC/TCW
calculations for aqueous involved heterogeneous interaction systems.

The TCAQ2 Aqueous Solution Database covers 83 elements (compatible with

the SGTE PURE/SSUB/SSOL and other databases), and can be used together
with the SIT (Specific Interaction Theory) Model for complex aqueous
solution that has already implemented in Thermo-Calc.

PAQ has been developed since 1996, and gradually modified and expanded
later on. PAQ2.4 combines 4 files from its previous version PAQ2 [i.e.,
PAQ2setup.TDB for defining elements, species and phases; PAQ2param.TDB
for assigning various functions and parameters for standard properties
of various phases; PAQ2inter.TDB for assigning binary or higher-order
interaction parameters for non-ideal properties of aqueous solution
phase; and PAQ2funct.TDB for entering extra functions referred in
PAQ2param.TDB].

The AQUEOUS solution phase can be treated by the SIT Model, using the
TCAQ2 (or PAQ2) database that can be applied to low PTX conditions
(up to 100 bar, 350 C and 3 molality). However, if investigated
Heterogeneous interaction processes occur at high PTX (up to 5 kbar,
1000 C and 10 molality), the other aqueous solution database, called
AQS2, which implies the complete Revised HKF (Helgeson-Kirkham-Flowers)
Model, is required.

Data for pure elements are taken from the SGTE unary database (PURE) with
explicit magnetic and pressure dependencies. The reference state is
298.15 K and 1 bar. All data follow the new temperature scale ITPS 90.

For calculations of the so-called Pourbaix-diagrams (pH-Eh) and related

property diagrams within either the POURBAIX-module or through normal
TDB-GES-POLY-POST routines, following types of phases must be defined
in the heterogeneous interaction systems:
AQUEOUS: from PAQ2 (or PAQS2) or TCAQ2 (or AQS2);
REF_ELECTRODE: from PAQ2 (or PAQS2) or TCAQ2 (or AQS2);
GAS: from PAQ2 (or PAQS2) or SSUB4 (or TCMP2);
Various Solids: from PAQ2 (or PAQS2) or SSOL4 (or TCFE6, TCMP2, etc.).
There are many solid phases (stoichiometric or solution) and a metallic
liquid mixture phase which are included in the public PAQ2 and PAQS2
databases. By default, however, many such phases have been rejected
automatically. Of course, if one wishes to consider any of such phases
(such as Cementite or M23C6) into a defined interaction system, they
can be appropriately restored in the POURBAIX or TDB modules.

Either TCAQ2 or AQS2 databases can be used by the advanced, easy-to-use

POURBAIX Module via its multiple-database option, or be utilized along
with ordinary Thermo-Calc routines. For a gaseous mixture phase, one
could append from the SSUB (SGTE PURE SUBSTANCES DATABASE, which treats
the gas phase as an ideal mixture at all temperatures, pressures and
compositions), or from some non-ideal gaseous/fluid mixture models
implemented in the Thermo-Calc GES system (such as the SUPERFLUID model,
i.e., the non-ideal EOS and non-ideal mixing for the C-H-O-S-N-Ar fluids;
Shi and Saxena, 1992). For other condensed materials except for aqueous
solution species, one could append data (of stoichiometric and solution
solid phases) from any compatible Thermo-Calc database(s) [e.g., PURE,
SSUB, SSOL, TCFE, TCNI, TCNF, CCC1, TTNi, TTTi, TTAl, TTMg, TTZr, NSLD,
SEMC, TCMP, TCES, SALT, ION, SLAG, NOX, NUOX, SNUX, NUMT, GCE, and other
substances/solutions databases), depending upon application systems and
investigated aqueous-bearing heterogeneous interaction processes.

In a normal POLY calculation (single points, stepping, and/or mapping),

one should always remember as the first step to appropriately redefine
the components as follows:
DEF-COMP H2O H+1 Ze Fe Ni NaCl Cl-1 S <& other components> ;
Then, one can appropriately define the equilibrium conditions, e.g.,
SET-COND P=1e5 T=300 B=1000 N(H+1)=0 N(Ze)=0 N(Fe)=1e-6 N(NaCl)=3...;
and set the necessary reference states for some components, e.g.,
SET-REFERENCE-STATE H2O AQUEOUS * 1E5 ;
SET-REFERENCE-STATE ZE REF_ELEC * 1E5 ;
SET-REFERENCE-STATE NaCl HALITE * 1E5 ;
SET-REFERENCE-STATE Fe BCC * 1E5 ;
The pH and Eh are thus defined by entering the following functions:
ENT-SYM FUNC pH=-log10(ACR(H+1)) ;
ENT-SYM FUNC Eh=MUR(ZE)/RNF ;
However, if the reference state for H+1 component has been defined by
SET-REFERENCE-STATE H+1 AQUEOUS * 1E5 ;
then the pH quantity should be alternatively entered as:
ENT-SYM FUNC pH=-log10(ACR(H+1,AQUEOUS)) ;

For defining activity and activity coefficients of the solvent, use:

ENT-SYM FUNC ACRH2O=ACR(H2O,AQUEOUS) ;
ENT-SYM FUNC RCH2O=ACR(H2O,AQUEOUS) ;
while for defining activity, activity coefficients and molality of
a specific solute species "i", use:
ENT-SYM FUNC AIi=ACR(i,AQUEOUS)*AH2O ;
ENT-SYM FUNC RCi=ACR(i,AQUEOUS)*YH2O/Y(AQUEOUS,i) ;
ENT-SYM FUNC MLi=Y(AQUEOUS,i)*AH2O/YH2O ;
where RNF=96485.309, AH2O=55.508435 and YH2O=Y(AQUEOUS,H2O) as
predefined functions, and i=Fe+2 (for instance) as species name.

Important Note: The REF_ELECTRODE phase is the reference electrode which

should always be included in a defined system involving aqueous solution
for the purpose of calculating electron potential [MUR(ZE)], while this
phase should always be SUSPENDED in all the POLY calculations.

For further information, please contact Dr. Pingfang Shi at TCSAB.

Release History: Version 1.0 initial release (as AQ), 1997

Version 1.1 with minor improvements (as AQ), 1998
Version 1.2 with minor improvements (as AQ), 2000
Version 2.0 with major improvements (as PAQ2.0), 2002
Version 2.1 with minor improvements (as PAQ2.1), 2003
Version 2.2 with minor improvements (as PAQ2.2), 2006
Version 2.3 with minor improvements (as PAQ2.3), 2007
Version 2.4 with major improvements (as PAQ2.4), 2008

Edited by: Dr. Pingfang Shi (Thermo-Calc Software, 1997-2008).

========================================================================
TDB_PAQ2: d-sys H O Na Cl
... the command in full is DEFINE_SYSTEM
NA CL DEFINED
TDB_PAQ2: l-sys const
... the command in full is LIST_SYSTEM
AQUEOUS:A :H2O H2 H+1 OH-1 H2O2 HO2-1 O2 O3 CL2 CL-1 CLO2 CLO-1 CLO2-1
CLO3-1 CLO4-1 HCLO HCLO2 NA+1:
> Aqueous Solution: using the SIT Model (from TCAQ2 database)
REF_ELECTRODE :ZE:
> Reference Electrode for ZE potential; always SUSPENDED in POLY.
GAS:G :CL CL2 CL1H1 CL1O1 CL1O2 CL1H1O1 CL2O1 CL1NA1 CL2NA2 CL3NA3 H
H1NA1 H1NA1O1 H1O1 H1O2 H2 H2NA2O2 H2O1 H2O2 NA NA1O1 NA2 NA2O1 NA2O2 O O2
O3:
> Gaseous Mixture, using the ideal gas model
FCC_A1 :NA O:VA:
> This is also the MX (X=C,N) solution phase.
BCC_A2 :NA O:VA:
> This is also the MX3 (X=C,N) solution phase.
HCP_A3 :NA:VA:
> This is also the M2X (X=C,N) solution phase.
HALITE :NA1CL1:
NAO2 :NA1O2:
NA2O :NA2O1:
NA2O_S2 :NA2O1:
NA2O_S3 :NA2O1:
NA2O2 :NA2O2:
NA2O2_S2 :NA2O2:
NAOH :H1NA1O1:
NAOH_S2 :H1NA1O1:
TDB_PAQ2: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

'TCS public data set for gaseous mixture in the Fe-Co-Cr-Na-Ni-C-H-O-N-S

-Cl system.'
'TCS public data set for liquid mixture and alloy solutions in the Fe-Co
-Cr-Na-Ni-C-H-O-N-S-Cl system.'
'TCS public data set for stoichiometric solids and liquids in the Fe-Co-Cr
-Na-Ni-C-H-O-N-S-Cl system.'
'TCS Aqueous Solution Database, TCAQ2, v2.5 (2002--2008). Extracted data
only for Fe-Co-Cr-Na-Ni-C-H-O-N-S-Cl bearing aqueous solution species
from TCAQ2 which covers totally 83 elements and contains many more
aqueous solution species.'
-OK-
TDB_PAQ2: Hit RETURN to continue

TDB_PAQ2: @@... Defining system-components and their proper reference states:

TDB_PAQ2: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: d-com H2O H+1 ZE Na Cl
... the command in full is DEFINE_COMPONENTS
POLY_3: s-r-s H2O AQUEOUS * 1e5
... the command in full is SET_REFERENCE_STATE
POLY_3: s-r-s Ze REF_ELE * 1e5
... the command in full is SET_REFERENCE_STATE
POLY_3: l-st c
... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
H2O ENTERED AQUEOUS * 100000
H+1 ENTERED SER
ZE ENTERED REF_ELECTRODE * 100000
NA ENTERED SER
CL ENTERED SER
POLY_3:
POLY_3: @@... One may turn off the Global Minimization in the calculations:
POLY_3: @@ AD_OP E_C n y 5000 y y 0 y 3 n ,,
POLY_3:
POLY_3: @@... Defining the equilibrium conditions:
POLY_3: @@ -------------------------------------------------------------
POLY_3: @@ Defining P-T and bulk composition in the interaction system
POLY_3: @@ for the calculations of initial equilibria:
POLY_3: @@
POLY_3: s-c p=1e5 t=298.15 B(H2O)=1000
... the command in full is SET_CONDITION
POLY_3: s-in-am b(Na1Cl1)=5
... the command in full is SET_INPUT_AMOUNTS
POLY_3: s-c n(H+1)=0 n(Ze)=0
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
P=1E5, T=298.15, B(H2O)=1000, B(NA)=1.96686, B(CL)=3.03314, N(H+1)=0,
N(ZE)=0
DEGREES OF FREEDOM 0
POLY_3:
POLY_3: @@... Calculating an initial equilibrium with only AQUEOUS presented:
POLY_3: c-st p *=sus
... the command in full is CHANGE_STATUS
POLY_3: c-st p AQUEOUS=ent 55.8
... the command in full is CHANGE_STATUS
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
AQUEOUS ENTERED 0.00000000E+00 1.78560000E+03
SUSPENDED PHASES:
REF_ELECTRODE NAOH_S2 NAOH NAO2 NA2O_S3 NA2O_S2 NA2O2_S2 NA2O2 NA2O HCP_A3
HALITE FCC_A1 BCC_A2 GAS
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 85 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: l-e ,x
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PAQ2

Conditions:
P=1E5, T=298.15, B(H2O)=1000, B(NA)=1.96686, B(CL)=3.03314, N(H+1)=0,
N(ZE)=0
DEGREES OF FREEDOM 0

Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05

Number of moles of components 5.56795E+01, Mass in grams 1.00500E+03
Total Gibbs energy -1.70630E+07, Enthalpy -1.59010E+07, Volume 0.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

H2O 5.5508E+01 9.9693E-01 9.9654E-01 -8.5871E+00 AQUEOUS
H+1 -9.7239E-08-1.7464E-09 1.0405E-07 -3.9858E+04 SER
ZE 8.6043E-08 1.5453E-09 3.4476E+12 7.1565E+04 REF_ELEC
NA 8.5554E-02 1.5365E-03 4.5046E-63 -3.5588E+05 SER
CL 8.5554E-02 1.5365E-03 4.1623E-18 -9.9210E+04 SER

AQUEOUS Status ENTERED Driving force 0.0000E+00

Moles 5.5680E+01, Mass 1.0050E+03, Volume fraction 0.0000E+00 Mole fractions:
H2O 9.96927E-01 NA 1.53654E-03 H+1 -1.74641E-09
CL 1.53654E-03 ZE 1.54532E-09
Constitution: SiteFraction Mole Molality Activity log10Act
H2O 9.96927E-01 5.55084E+01 5.55084E+01 9.96605E-01 -0.0015
CL-1 1.53654E-03 8.55538E-02 8.55538E-02 6.73425E-02 -1.1717
NA+1 1.53654E-03 8.55538E-02 8.55538E-02 6.73424E-02 -1.1717
H+1 2.37132E-09 1.32034E-07 1.32034E-07 1.04050E-07 -6.9828
OH-1 2.19965E-09 1.22476E-07 1.22476E-07 9.63757E-08 -7.0160
O2 4.70269E-10 2.61844E-08 2.61844E-08 2.61828E-08 -7.5820
O3 1.00000E-12 0.00000E+00 0.00000E+00 2.70935E-38 -37.5671
HCLO 1.00000E-12 0.00000E+00 0.00000E+00 3.25360E-20 -19.4876
H2O2 1.00000E-12 0.00000E+00 0.00000E+00 3.68420E-21 -20.4337
HCLO2 1.00000E-12 0.00000E+00 0.00000E+00 1.28717E-37 -36.8904
H2 1.00000E-12 0.00000E+00 0.00000E+00 5.39110E-43 -42.2683
HO2-1 1.00000E-12 0.00000E+00 0.00000E+00 7.49315E-26 -25.1253
CLO4-1 1.00000E-12 0.00000E+00 0.00000E+00 8.09139E-33 -32.0920
CLO3-1 1.00000E-12 0.00000E+00 0.00000E+00 1.41605E-30 -29.8489
CLO2-1 1.00000E-12 0.00000E+00 0.00000E+00 1.29472E-32 -31.8878
CLO2 1.00000E-12 0.00000E+00 0.00000E+00 4.84011E-38 -37.3151
CLO-1 1.00000E-12 0.00000E+00 0.00000E+00 6.77886E-21 -20.1688
CL2 1.00000E-12 0.00000E+00 0.00000E+00 4.80004E-25 -24.3188
Solution Properties: pH = 6.9828 Eh = 0.7417 V I = 0.0856
pe = 12.5375 Ah = 71.5647 kJ m* = 0.1711
Aw = 0.9966 Os = 1.1033
At1= 1.0000E-12 At2= 1.2248E-07 (equiv_mol/kg_H2O)
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
AQUEOUS ENTERED 0.00000000E+00 5.56795440E+01
SUSPENDED PHASES:
REF_ELECTRODE NAOH_S2 NAOH NAO2 NA2O_S3 NA2O_S2 NA2O2_S2 NA2O2 NA2O HCP_A3
HALITE FCC_A1 BCC_A2 GAS
POLY_3: sh b n n(*)
... the command in full is SHOW_VALUE
B=1005.
N=55.679543
N(H2O)=55.508435, N(H+1)=-9.7239338E-8, N(ZE)=8.6042551E-8,
N(NA)=8.5553782E-2, N(CL)=8.5553803E-2
POLY_3: Hit RETURN to continue

POLY_3:
POLY_3: @@... Calculating an initial equilibrium with all phases presented:
POLY_3: @@ (except for REF_ELE)
POLY_3: c-st p *=ent 0
... the command in full is CHANGE_STATUS
POLY_3: c-st p AQUEOUS=ent 55.8
... the command in full is CHANGE_STATUS
POLY_3: @@ ...... Always setting the REF_ELECTRODE phase as SUSPENDED:
POLY_3: c-st p REF_ELE=sus
... the command in full is CHANGE_STATUS
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
NAOH_S2 ENTERED 0.00000000E+00 0.00000000E+00
NAOH ENTERED 0.00000000E+00 0.00000000E+00
NAO2 ENTERED 0.00000000E+00 0.00000000E+00
NA2O_S3 ENTERED 0.00000000E+00 0.00000000E+00
NA2O_S2 ENTERED 0.00000000E+00 0.00000000E+00
NA2O2_S2 ENTERED 0.00000000E+00 0.00000000E+00
NA2O2 ENTERED 0.00000000E+00 0.00000000E+00
NA2O ENTERED 0.00000000E+00 0.00000000E+00
HCP_A3 ENTERED 0.00000000E+00 0.00000000E+00
HALITE ENTERED 0.00000000E+00 0.00000000E+00
FCC_A1 ENTERED 0.00000000E+00 0.00000000E+00
BCC_A2 ENTERED 0.00000000E+00 0.00000000E+00
AQUEOUS ENTERED 0.00000000E+00 5.58000000E+01
GAS ENTERED 0.00000000E+00 0.00000000E+00
SUSPENDED PHASES:
REF_ELECTRODE
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 747 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY_3: l-e ,x
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PAQ2

Conditions:
P=1E5, T=298.15, B(H2O)=1000, B(NA)=1.96686, B(CL)=3.03314, N(H+1)=0,
N(ZE)=0
DEGREES OF FREEDOM 0

Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05

Number of moles of components 5.56795E+01, Mass in grams 1.00500E+03
Total Gibbs energy -1.70630E+07, Enthalpy -1.59010E+07, Volume 0.00000E+00

Component Moles M-Fraction Activity Potential Ref.stat

AQUEOUS Status ENTERED Driving force 0.0000E+00

Moles 5.5680E+01, Mass 1.0050E+03, Volume fraction 0.0000E+00 Mole fractions:
H2O 9.96927E-01 NA 1.53654E-03 H+1 -1.74641E-09
CL 1.53654E-03 ZE 1.54532E-09
Constitution: SiteFraction Mole Molality Activity log10Act
H2O 9.96927E-01 5.55084E+01 5.55084E+01 9.96605E-01 -0.0015
CL-1 1.53654E-03 8.55538E-02 8.55538E-02 6.73425E-02 -1.1717
NA+1 1.53654E-03 8.55538E-02 8.55538E-02 6.73424E-02 -1.1717
H+1 2.37132E-09 1.32034E-07 1.32034E-07 1.04050E-07 -6.9828
OH-1 2.19965E-09 1.22476E-07 1.22476E-07 9.63757E-08 -7.0160
O2 4.70270E-10 2.61844E-08 2.61844E-08 2.61828E-08 -7.5820
O3 1.00000E-12 0.00000E+00 0.00000E+00 2.70935E-38 -37.5671
HCLO 1.00000E-12 0.00000E+00 0.00000E+00 3.25360E-20 -19.4876
H2O2 1.00000E-12 0.00000E+00 0.00000E+00 3.68420E-21 -20.4337
HCLO2 1.00000E-12 0.00000E+00 0.00000E+00 1.28717E-37 -36.8904
H2 1.00000E-12 0.00000E+00 0.00000E+00 5.39110E-43 -42.2683
HO2-1 1.00000E-12 0.00000E+00 0.00000E+00 7.49315E-26 -25.1253
CLO4-1 1.00000E-12 0.00000E+00 0.00000E+00 8.09139E-33 -32.0920
CLO3-1 1.00000E-12 0.00000E+00 0.00000E+00 1.41605E-30 -29.8489
CLO2-1 1.00000E-12 0.00000E+00 0.00000E+00 1.29472E-32 -31.8878
CLO2 1.00000E-12 0.00000E+00 0.00000E+00 4.84011E-38 -37.3151
CLO-1 1.00000E-12 0.00000E+00 0.00000E+00 6.77886E-21 -20.1688
CL2 1.00000E-12 0.00000E+00 0.00000E+00 4.80004E-25 -24.3188
Solution Properties: pH = 6.9828 Eh = 0.7417 V I = 0.0856
pe = 12.5375 Ah = 71.5647 kJ m* = 0.1711
Aw = 0.9966 Os = 1.1033
At1= 1.0000E-12 At2= 1.2248E-07 (equiv_mol/kg_H2O)
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
AQUEOUS ENTERED 0.00000000E+00 5.56795440E+01
GAS ENTERED -3.45348171E+00 0.00000000E+00
HALITE ENTERED -4.51928847E+00 0.00000000E+00
NAOH ENTERED -1.73748744E+01 0.00000000E+00
BCC_A2 ENTERED -1.75296172E+01 0.00000000E+00
FCC_A1 ENTERED -1.75296172E+01 0.00000000E+00
NAOH_S2 ENTERED -1.79397738E+01 0.00000000E+00
NAO2 ENTERED -1.99949604E+01 0.00000000E+00
NA2O2 ENTERED -2.60508816E+01 0.00000000E+00
NA2O2_S2 ENTERED -2.64093970E+01 0.00000000E+00
NA2O ENTERED -4.24124745E+01 0.00000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -42.58
NA2O_S2 NA2O_S3 HCP_A3
SUSPENDED PHASES:
REF_ELECTRODE
POLY_3: sh b n n(*)
... the command in full is SHOW_VALUE
B=1005.
N=55.679543
N(H2O)=55.508435, N(H+1)=-9.7239338E-8, N(ZE)=8.6042549E-8,
N(NA)=8.5553782E-2, N(CL)=8.5553803E-2
POLY_3: Hit RETURN to continue

POLY_3: @@
POLY_3: @@ As shown here, 0.5wt% of Nacl (in 1 kg of H2O) is equivalent to
POLY_3: @@ 0.085554 molality of NaCl.
POLY_3: @@
POLY_3:
POLY_3: @@... Saving the workspace for the H2O-NaCl system:
POLY_3: save TCEX53_a.POLY3 y
... the command in full is SAVE_WORKSPACES

POLY_3: @@ ====================================================================
POLY_3: @@ Step 2: Single-Point Calculations for Fe-X (X = Cr-Ni-Co) system
POLY_3: @@ ********************************************************************
POLY_3: @@ To demonstrate how to define the initial amount of alloy
POLY_3: @@ in an aqueous-bearing heterogeneous interaction system:
POLY_3: @@ -----------------------------------------------------------------
POLY_3: @@ Note: We are interested in only the BCC_A2 and FCC_A1 phases in
POLY_3: @@ the Fe-based alloy, in the current testing calculation.
POLY_3: @@ One may consider other possible phases (which exist in the
POLY_3: @@ applied steel material) if necessary.
POLY_3: @@
POLY_3: go d
... the command in full is GOTO_MODULE
TDB_PAQ2: rej sys
... the command in full is REJECT
H O ZE
VA DEFINED
LIQUID:L REJECTED
GRAPHITE DIAMOND_A4 FC_ORTHORHOMBIC
MONOCLINIC REJECTED
CBCC_A12 CUB_A13 CHI_A12
FE4N FECN_CHI REJECTED
CEMENTITE M23C6 M7C3
M5C2 M3C2 KSI_CARBIDE
PI REJECTED
FE3C NI3C CR3C2
CR7C3 CR23C6 REJECTED
COCO3 FECO3 NAHCO3
NA2CO3 NA2CO3_S2 NICO3
CRC6O6 REJECTED
CO3N CRN CR2N
FE2N NI3N REJECTED
NANO2 NANO2_S2 NANO3
REJECTED
COCL2 CRCL2 CRCL3
FECL2 FECL3 NICL2
REJECTED
FECLO NACLO4 NACLO4_S2
REJECTED
REINITIATING GES5 .....
TDB_PAQ2: sw SSOL4
... the command in full is SWITCH_DATABASE
Current database: SGTE Alloy Solutions Database v4

VA /- DEFINED
B2_BCC BCC_B2 L12_FCC
L102_FCC REJECTED
GAS:G REJECTED
IONIC_LIQUID:Y OXIDE_LIQUID:Y REJECTED
TDB_SSOL4: d-sys Fe Cr Ni Co
... the command in full is DEFINE_SYSTEM
FE CR NI
CO DEFINED
TDB_SSOL4: l-sys const
... the command in full is LIST_SYSTEM
LIQUID:L :CO CR FE NI:
> Metallic Liquid solution, also with Mg2Sn.
FCC_A1 :CO CR FE NI:VA:
> This is also the MC(1-x) carbide or nitride.
BCC_A2 :CO CR FE NI:VA:
A2_BCC :CO CR FE NI VA:VA:
> This is only as the disordered part of B2, the ordered BCC phase.
HCP_A3 :CO CR FE NI:VA:
> This is also the M2C carbide and M2N nitride.
HCP_ZN :CR:VA:
TETRAGONAL_U :FE:
CHI_A12 :CR FE:CR:CR FE:
CBCC_A12 :CO CR FE NI:VA:
> This is also the alpha-Mn phase.
CUB_A13 :CO CR FE NI:VA:
> This is also the beta-Mn phase.
ORTHORHOMBIC_A20 :FE:
SIGMA :CO FE NI:CR:CO CR FE NI:
HIGH_SIGMA :FE:CR:CR FE:
LAVES_C14 :CO CR FE NI:CO CR FE NI:
LAVES_C15 :CO CR FE NI:CO CR FE NI:
LAVES_C36 :CO CR NI:CO CR NI:
FE4N :CO FE NI:VA:
AL5FE4 :FE:
CONB_LAMBDA :CO:CO:
CRSI2 :CR:CR:
CR3SI_A15 :CR:CR:
FESB :FE:FE:
FEU6 :FE:FE:
FE2U :FE:FE:
FEUZR_DELTA :FE:FE:
FEZR2 :FE:FE:
FEZR3 :FE:FE:
NI3NB :NI:NI:
NI3TI :NI:NI:VA:
NI3V :NI:NI:
TDB_SSOL4: rej-ph *
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
A2_BCC HCP_A3 HCP_ZN
TETRAGONAL_U CHI_A12 CBCC_A12
CUB_A13 ORTHORHOMBIC_A20 SIGMA
HIGH_SIGMA LAVES_C14 LAVES_C15
LAVES_C36 FE4N AL5FE4
CONB_LAMBDA CRSI2 CR3SI_A15
FESB FEU6 FE2U
FEUZR_DELTA FEZR2 FEZR3
NI3NB NI3TI NI3V
REJECTED
TDB_SSOL4: rest-ph FCC_A1 BCC_A2
... the command in full is RESTORE
FCC_A1 BCC_A2 RESTORED
TDB_SSOL4: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
-OK-
TDB_SSOL4: Hit RETURN to continue

TDB_SSOL4: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3:
POLY_3: @@... One can turn on the Global Minimization in the calculations:
POLY_3: @@ AD_OP E_C y,,,,,,,,,,,,,
POLY_3: s-c p=1e5 t=298.15
... the command in full is SET_CONDITION
POLY_3:
POLY_3: @@... The following conditions [system-size B and initial bulk
POLY_3: @@ composition w(i) of Fe-alloy] corresponds to the total
POLY_3: @@ initial amount of Fe-based alloy in the interaction,
POLY_3: @@ i.e., 1 gram of steel (Fe-10Cr-5Ni-1Co wt%).
POLY_3: s-c B=1 w(Cr)=.10 w(Ni)=.05 w(Co)=.01
... the command in full is SET_CONDITION
POLY_3: l-c
... the command in full is LIST_CONDITIONS
P=1E5, T=298.15, B=1, W(CR)=0.1, W(NI)=5E-2, W(CO)=1E-2
DEGREES OF FREEDOM 0
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 3638 grid points in 0 s
Found the set of lowest grid points in 0 s
Creating a new composition set BCC_A2#2
Creating a new composition set BCC_A2#3
Calculated POLY solution 0 s, total time 0 s
POLY_3: l-e ,x
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL4

Conditions:
P=1E5, T=298.15, B=1, W(CR)=0.1, W(NI)=5E-2, W(CO)=1E-2
DEGREES OF FREEDOM 0

Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05

Number of moles of components 1.79859E-02, Mass in grams 1.00000E+00
Total Gibbs energy -1.58617E+02, Enthalpy -1.09823E+01, Volume 1.06647E-07

Component Moles M-Fraction Activity Potential Ref.stat

CO 1.6968E-04 9.4343E-03 4.4119E-08 -4.1985E+04 SER
CR 1.9232E-03 1.0693E-01 5.8918E-02 -7.0195E+03 SER
FE 1.5041E-02 8.3627E-01 3.7073E-02 -8.1679E+03 SER
NI 8.5193E-04 4.7367E-02 7.7089E-04 -1.7769E+04 SER

BCC_A2#1 Status ENTERED Driving force 0.0000E+00

Moles 1.4642E-02, Mass 8.1822E-01, Volume fraction 9.6230E-01 Mole fractions:
FE 9.87119E-01 CO 1.15887E-02 NI 8.18003E-04 CR 4.74422E-04

BCC_A2#2 Status ENTERED Driving force 0.0000E+00

Moles 1.9164E-03, Mass 9.9645E-02, Volume fraction 6.9591E-06 Mole fractions:
CR 9.99945E-01 FE 5.45402E-05 CO 1.93503E-11 NI 8.91029E-12

FCC_A1 Status ENTERED Driving force 0.0000E+00

Moles 1.4280E-03, Mass 8.2138E-02, Volume fraction 3.7694E-02 Mole fractions:
NI 5.88203E-01 FE 4.11792E-01 CO 5.30486E-06 CR 6.99036E-09
POLY_3: l-st cp
... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
CO ENTERED SER
CR ENTERED SER
FE ENTERED SER
NI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1 ENTERED 0.00000000E+00 1.42800647E-03
BCC_A2#2 ENTERED 0.00000000E+00 1.91638306E-03
BCC_A2#1 ENTERED 0.00000000E+00 1.46415479E-02
SUSPENDED PHASES:
BCC_A2#3
POLY_3: sh b n n(*)
... the command in full is SHOW_VALUE
B=1
N=1.7985937E-2
N(CO)=1.6968422E-4, N(CR)=1.9232249E-3, N(FE)=1.5041094E-2, N(NI)=8.5193389E-4
POLY_3: Hit RETURN to continue
POLY_3: @@
POLY_3: @@ As shown here, 1 gram of steel (Fe-10Cr-5Ni-1Co wt%) is equivalent to:
POLY_3: @@ is equivalent to:
POLY_3: @@ n(Fe) = 1.5041094E-2
POLY_3: @@ n(Cr) = 1.9232249E-3
POLY_3: @@ n(Ni) = 8.5193389E-4
POLY_3: @@ n(Co) = 1.6968422E-4
POLY_3: @@
POLY_3:
POLY_3: @@... Saving the workspace for the Fe-Cr-Ni-Co system:
POLY_3: save TCEX53_b.POLY3 y
... the command in full is SAVE_WORKSPACES

POLY_3: @@ ====================================================================
POLY_3: @@ Step 3: Single-Point Calculations for Fe-Cr-Ni-Co + H2O-NaCl system
POLY_3: @@ ********************************************************************
POLY_3: @@ Bulk composition in the heterogeneous interaction system:
POLY_3: @@ b(H2O) = 1000
POLY_3: @@ n(NaCl) = 0.085554
POLY_3: @@ n(Fe) = 1.5041094E-2
POLY_3: @@ n(Cr) = 1.9232249E-3
POLY_3: @@ n(Ni) = 8.5193389E-4
POLY_3: @@ n(Co) = 1.6968422E-4
POLY_3:
POLY_3: @@... Retrieving data from the PAQ2 or PAQS2 database:
POLY_3: go d
... the command in full is GOTO_MODULE
TDB_SSOL4: rej sys
... the command in full is REJECT
VA /- DEFINED
B2_BCC BCC_B2 L12_FCC
L102_FCC REJECTED
GAS:G REJECTED
IONIC_LIQUID:Y OXIDE_LIQUID:Y REJECTED
REINITIATING GES5 .....
TDB_SSOL4: @@ ------ switch on PAQ2 or PAQS2
TDB_SSOL4: sw PAQ2
... the command in full is SWITCH_DATABASE
Current database: TCS Public Aqueous Soln (SIT) TDB v2

H O ZE
VA DEFINED
LIQUID:L REJECTED
GRAPHITE DIAMOND_A4 FC_ORTHORHOMBIC
MONOCLINIC REJECTED
CBCC_A12 CUB_A13 CHI_A12
FE4N FECN_CHI REJECTED
CEMENTITE M23C6 M7C3
M5C2 M3C2 KSI_CARBIDE
PI REJECTED
FE3C NI3C CR3C2
CR7C3 CR23C6 REJECTED
COCO3 FECO3 NAHCO3
NA2CO3 NA2CO3_S2 NICO3
CRC6O6 REJECTED
CO3N CRN CR2N
FE2N NI3N REJECTED
NANO2 NANO2_S2 NANO3
REJECTED
COCL2 CRCL2 CRCL3
FECL2 FECL3 NICL2
REJECTED
FECLO NACLO4 NACLO4_S2
REJECTED
TDB_PAQ2: d-sys H O Na Cl Fe Cr Ni Co
... the command in full is DEFINE_SYSTEM
NA CL FE
CR NI CO
DEFINED
TDB_PAQ2: l-sys const
... the command in full is LIST_SYSTEM
AQUEOUS:A :H2O H2 H+1 OH-1 H2O2 HO2-1 O2 O3 CL2 CL-1 CLO2 CLO-1 CLO2-1
CLO3-1 CLO4-1 HCLO HCLO2 CO+2 CO+3 CR+2 CR+3 CROH+2 CRO+1 CRO2-1 HCRO2
HCRO4-1 CRO4-2 CR2O7-2 FE+2 FE+3 FEOH+1 FEOH+2 FEO3H3-1 FE2O2H2+4 FECL+2
NA+1 NI+2 NIOH+1:
> Aqueous Solution: using the SIT Model (from TCAQ2 database)
REF_ELECTRODE :ZE:
> Reference Electrode for ZE potential; always SUSPENDED in POLY.
GAS:G :CL CL2 CL1H1 CL1O1 CL1O2 CL1H1O1 CL2O1 CL1CO1 CL1CR1 CL1CR1O1
CL1CR1O2 CL1FE1 CL1NA1 CL1NI1 CL2CO1 CL2CR1 CL2CR1O1 CL2CR1O2 CL2FE1
CL2NA2 CL2NI1 CL3CO1 CL3CR1 CL3CR1O1 CL3FE1 CL3NA3 CL4CO2 CL4CR1 CL4CR1O1
CL4FE2 CL5CR1 CL6CR1 CL6FE2 CO CO1H1 CO1H2O2 CO1O1 CR CR1H1 CR1H1O1
CR1H1O2 CR1H1O3 CR1H2O2 CR1H2O3 CR1H2O4 CR1H3O3 CR1H3O4 CR1H4O4 CR1H4O5
CR1O1 CR1O2 CR1O3 CR2 CR2O1 CR2O2 CR2O3 FE FE1H1O1 FE1H1O2 FE1H2O2 FE1O1
FE1O2 H H1NA1 H1NA1O1 H1NI1 H1NI1O1 H1O1 H1O2 H2 H2NA2O2 H2NI1O2 H2O1 H2O2
NA NA1O1 NA2 NA2O1 NA2O2 NI NI1O1 O O2 O3:
> Gaseous Mixture, using the ideal gas model
FCC_A1 :CO CR FE NA NI O:VA:
> This is also the MX (X=C,N) solution phase.
BCC_A2 :CO CR FE NA NI O:VA:
> This is also the MX3 (X=C,N) solution phase.
HCP_A3 :CO CR FE NA NI:VA:
> This is also the M2X (X=C,N) solution phase.
SIGMA :CO FE NI:CR:CO CR FE NI:
HALITE :NA1CL1:
WUSTITE :FE0.947O1:
MAGNETITE :FE3O4:
HEMATITE :FE2O3:
FE2O3_GAMMA :FE2O3:
FEO2H2 :FE1H2O2:
FEO3H3 :FE1H3O3:
FEOOH :FE1H1O2:
FE2O2O2H2 :FE2H2O4:
COO :CO1O1:
CO3O4 :CO3O4:
COO2H2 :CO1H2O2:
CRO2 :CR1O2:
CRO3 :CR1O3:
CR2O3 :CR2O3:
CR5O12 :CR5O12:
CR8O21 :CR8O21:
NAO2 :NA1O2:
NA2O :NA2O1:
NA2O_S2 :NA2O1:
NA2O_S3 :NA2O1:
NA2O2 :NA2O2:
NA2O2_S2 :NA2O2:
NAOH :H1NA1O1:
NAOH_S2 :H1NA1O1:
NIO :NI1O1:
NIO_S2 :NI1O1:
NIO2H2 :H2NI1O2:
NIOOH :H1NI1O2:
FECR2O4 :CR2FE1O4:
COCR2O4 :CO1CR2O4:
NICR2O4 :CR2NI1O4:
NA2CR2O4 :CR2NA2O4:
COFE2O4 :CO1FE2O4:
NIFE2O4 :FE2NI1O4:
NA2CRO4 :CR1NA2O4:
NA2CRO4_S2 :CR1NA2O4:
NA2FEO2 :FE1NA1O2:
TDB_PAQ2: Hit RETURN to continue

TDB_PAQ2: rej ph HCP_A3 CBCC_A12 CUB_A13 CHI_A12 Fe4N

... the command in full is REJECT
HCP_A3 REJECTED
TDB_PAQ2: rej ph SIGMA
... the command in full is REJECT
SIGMA REJECTED
TDB_PAQ2: rej ph NaH
... the command in full is REJECT
TDB_PAQ2: get
... the command in full is GET_DATA
REINITIATING GES5 .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

List of references for assessed data

'TCS public data set for gaseous mixture in the Fe-Co-Cr-Na-Ni-C-H-O-N-S

TDB_PAQ2: @@... Defining system-components and their proper reference states:

TDB_PAQ2: go p-3
... the command in full is GOTO_MODULE

POLY version 3.32, Dec 2007

POLY_3: d-com H2O H+1 ZE Na Cl Fe Cr Ni Co
... the command in full is DEFINE_COMPONENTS
POLY_3: s-r-s H2O AQUEOUS * 1e5
... the command in full is SET_REFERENCE_STATE
POLY_3: s-r-s Ze REF_ELE * 1e5
... the command in full is SET_REFERENCE_STATE
POLY_3: l-st c
... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
H2O ENTERED AQUEOUS * 100000
H+1 ENTERED SER
ZE ENTERED REF_ELECTRODE * 100000
NA ENTERED SER
CL ENTERED SER
FE ENTERED SER
CR ENTERED SER
NI ENTERED SER
CO ENTERED SER
POLY_3:
POLY_3: @@... Defining some symbols (constants/variables/functions/tables):
POLY_3: @@ *************************************************************
POLY_3: @@ One may choose to just define some important ones as shown here,
POLY_3: @@ e.g., RNF; pH, Eh
POLY_3: @@ ------------------------------------------------------------------
POLY_3: @@ Important: There are two ways of defining pH in aqueous system:
POLY_3: @@ A) Using the TDB-default reference state for H+1:
POLY_3: @@ pH = -log10[acr(H+1)]
POLY_3: @@ = -ln[acr(H+1)]*2.302585093
POLY_3: @@ B) Using the H+1(aqs) in AQUEOUS Phase as H+1 reference state:
POLY_3: @@ pH = -log10[activity(H+1,aqs)] (traditional)
POLY_3: @@ = -log10[acr(H+1,AQUEOUS)*AH2O]
POLY_3: @@ = -ln[acr(H+1,AQUEOUS)*AH2O]*2.302585093
POLY_3: @@ Both definitions are entirely equivalent, and they always have
POLY_3: @@ the same pH value for the same condition for a defined system.
POLY_3: @@ Thermo-Calc GES/POLY/POURBAIX modules use the first one A).
POLY_3: @@
POLY_3: @@ ------------------------------------------------------------------
POLY_3: @@ Notes:
POLY_3: @@ If desired, one may also choose to define many other possible
POLY_3: @@ symbols (for the convenience of plotting) on the same scope
POLY_3: @@ of the POURBAIX-Module.
POLY_3: @@ A complete list of valid symbols for the Fe-Cr-Ni-Co-H2O-NaCl
POLY_3: @@ heterogeneous interaction system on the scope same as the
POLY_3: @@ automatically-defined symbols in the POURBAIX-Module can be
POLY_3: @@ found at the end of this MACRO file (only as a reference!).
POLY_3: @@ ------------------------------------------------------------------
POLY_3: @@
POLY_3: ent-sym const AH2O=55.508435
... the command in full is ENTER_SYMBOL
POLY_3: ent-sym const RNF =96485.309
... the command in full is ENTER_SYMBOL
POLY_3: ent-sym funct Eh = mur(ZE)/RNF;
... the command in full is ENTER_SYMBOL
POLY_3: ent-sym funct pH = -log10(acr(H+1));
... the command in full is ENTER_SYMBOL
POLY_3: l-sym
... the command in full is LIST_SYMBOLS
DEFINED CONSTANTS
AH2O=55.508435, RNF=96485.309
DEFINED FUNCTIONS AND VARIABLES%
EH=MUR(ZE)/RNF
PH=- LOG10(ACR(H+1) )
POLY_3:

POLY_3: @@... Defining the equilibrium conditions:

POLY_3: @@ -------------------------------------------------------------
POLY_3: @@ Defining P-T and bulk composition in the interaction system
POLY_3: @@ for calculating starting point [at e.g pH=7 & Eh=0 (V)]:
POLY_3: @@
POLY_3:
POLY_3: @@ ------ P-T conditions:
POLY_3: s-c p=1e5 t=298.15
... the command in full is SET_CONDITION
POLY_3: @@
POLY_3: @@ ... Alternatively, it can be manually input as below:
POLY_3: @@ s-c p=
POLY_3: @@ @?Pressure_in_Pascal:
POLY_3: @@ s-c t=
POLY_3: @@ @?Temperature_In_Kelvin:
POLY_3:
POLY_3: @@ ------ For Aqueous-involving interaction system, it is always
POLY_3: @@ recommended to define 1 kg of H2O, so that it is very
POLY_3: @@ convenient to consider molality quantities and other
POLY_3: @@ properties in aqueous solution.
POLY_3: s-c b(H2O)=1000
... the command in full is SET_CONDITION
POLY_3:
POLY_3: @@ ------ The following is equivalent to 0.085554 mole of NaCl
POLY_3: @@ in 1 kg of H2O:
POLY_3: s-c n(Na)=0.085554 n(Cl)=0.085554
... the command in full is SET_CONDITION
POLY_3:
POLY_3: @@ ------ For calculating Pourbaix diagrams or other diagrams in
POLY_3: @@ aqueous-involving interaction system, it is important
POLY_3: @@ to consider the so-called "effective interaction rate".
POLY_3: @@
POLY_3: @@ The following is equivalent to 1 gram of specified steel
POLY_3: @@ (Fe-10Cr-5Ni-1Co wt%) in an effective interaction with
POLY_3: @@ 1 kg of H2O (dissolving 0.085554 mole of NaCl):
POLY_3: s-c n(Fe)=1.5041094E-2 n(Cr)=1.9232249E-3
... the command in full is SET_CONDITION
POLY_3: s-c n(Ni)=8.5193389E-4 n(Co)=1.6968422E-4
... the command in full is SET_CONDITION
POLY_3:
POLY_3: @@ ------ Let's calculate initial equilibrium at pH=7 & Eh=0 (V):
POLY_3: s-c lnacr(H+1)=-16.11809565 mur(Ze)=0
... the command in full is SET_CONDITION
POLY_3:
POLY_3: l-c
... the command in full is LIST_CONDITIONS
P=1E5, T=298.15, B(H2O)=1000, N(NA)=8.5554E-2, N(CL)=8.5554E-2,
N(FE)=1.50411E-2, N(CR)=1.92322E-3, N(NI)=8.51934E-4, N(CO)=1.69684E-4,
LNACR(H+1)=-16.1181, MUR(ZE)=0
DEGREES OF FREEDOM 0
POLY_3:
POLY_3: @@... One may turn off the Global Minimization in the calculations:
POLY_3: @@ AD_OP E_C n y 5000 y y 0 y 3 n ,,
POLY_3:

POLY_3: @@... Setting numerical limits:

POLY_3: @@ ------------------------------------------------------------------
POLY_3: @@ Notes:
POLY_3: @@ For equilibrium calculations (single-point, stepping or mapping)
POLY_3: @@ of complex aqueous-bearing heterogeneous interaction systems,
POLY_3: @@ it is recommended to properly modify the numerical limits.
POLY_3: @@ The following command (changing the numerical limits from the
POLY_3: @@ default values "500 1E-6 1E-12 N" to "2000 1E-4 1E-12 N")
POLY_3: @@ will bring two changes:
POLY_3: @@ 1) The change on "Maximum number of iterations" from the
POLY_3: @@ default value 500 to 2000, which enforces 4 times more
POLY_3: @@ iterations for each of the calculations in order to
POLY_3: @@ obtain stable equilibria;
POLY_3: @@ 2) The change on "Required accuracy" from the default value
POLY_3: @@ 1E-6 to 1E-4, which allows less accurate calculations
POLY_3: @@ and it is thus easier/faster to converge.
POLY_3: @@ The "Smallest fraction" remains 1E-12 (site fraction), and
POLY_3: @@ the "Approximate driving force for metastable phases" keeps
POLY_3: @@ the default value of "N" (meaning it should always precisely
POLY_3: @@ calculate driving forces for metastable phases).
POLY_3: @@ Such changes in the numerical limits are essential and useful
POLY_3: @@ for making sure of finding a converged solution of stable
POLY_3: @@ equilbria, especially when the heterogeneous interaction
POLY_3: @@ system becomes more and more complicated.
POLY_3: @@ ------------------------------------------------------------------
POLY_3: @@
POLY_3: s-n-l 2000 1e-4 1e-12 n
... the command in full is SET_NUMERICAL_LIMITS
LIMITATIONS of the present version of Thermo-Calc
Max number of elements : 40
Max number of species :1000
Max number of sublattices in a phase : 10
Max number of constituents in a phase: : 200
Max number of constituents in an ideal phase :1000

POLY_3: @@... Calculating an initial equilibrium with only AQUEOUS presented:

POLY_3: c-st p *=sus
... the command in full is CHANGE_STATUS
POLY_3: c-st p AQUEOUS=ent 55.8
... the command in full is CHANGE_STATUS
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
AQUEOUS ENTERED 0.00000000E+00 5.97059994E+03
SUSPENDED PHASES:
WUSTITE REF_ELECTRODE NIO_S2 NIOOH NIO2H2 NIO NIFE2O4 NICR2O4 NAOH_S2 NAOH
NAO2 NA2O_S3 NA2O_S2 NA2O2_S2 NA2O2 NA2O NA2FEO2 NA2CRO4_S2 NA2CRO4 NA2CR2O4
MAGNETITE HEMATITE HALITE FEOOH FEO3H3 FEO2H2 FECR2O4 FE2O3_GAMMA FE2O2O2H2
FCC_A1 CRO3 CRO2 CR8O21 CR5O12 CR2O3 COO2H2 COO COFE2O4 COCR2O4 CO3O4 BCC_A2
GAS
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 5 grid points in 0 s
86 ITS, CPU TIME USED 1 SECONDS
POLY_3: l-e ,x
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PAQ2

Conditions:
P=1E5, T=298.15, B(H2O)=1000, N(NA)=8.5554E-2, N(CL)=8.5554E-2,
N(FE)=1.50411E-2, N(CR)=1.92322E-3, N(NI)=8.51934E-4, N(CO)=1.69684E-4,
LNACR(H+1)=-16.1181, MUR(ZE)=0
DEGREES OF FREEDOM 0

Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05

Number of moles of components 5.57254E+01, Mass in grams 1.00599E+03
Total Gibbs energy -1.70641E+07, Enthalpy -1.59024E+07, Volume -4.21627E-08

Component Moles M-Fraction Activity Potential Ref.stat

H2O 5.5508E+01 9.9611E-01 9.9606E-01 -9.7846E+00 AQUEOUS
H+1 -1.0027E-02-1.7993E-04 1.0000E-07 -3.9956E+04 SER
ZE 3.7895E-02 6.8003E-04 1.0000E+00 0.0000E+00 REF_ELEC
NA 8.5554E-02 1.5353E-03 1.5211E-50 -2.8436E+05 SER
CL 8.5554E-02 1.5353E-03 1.1822E-30 -1.7083E+05 SER
FE 1.5041E-02 2.6991E-04 1.2285E-18 -1.0223E+05 SER
CR 1.9232E-03 3.4513E-05 1.6596E-45 -2.5561E+05 SER
NI 8.5193E-04 1.5288E-05 6.0058E-14 -7.5468E+04 SER
CO 1.6969E-04 3.0451E-06 3.2709E-16 -8.8391E+04 SER

AQUEOUS Status ENTERED Driving force 0.0000E+00

Moles 5.5725E+01, Mass 1.0060E+03, Volume fraction 1.0000E+00 Mole fractions:
H2O 9.96107E-01 ZE 6.80033E-04 NI 1.52881E-05
CL 1.53528E-03 FE 2.69915E-04 CO 3.04507E-06
NA 1.53528E-03 CR 3.45128E-05 H+1 -1.79930E-04
Constitution: SiteFraction Mole Molality Activity log10Act
H2O 9.96604E-01 5.55362E+01 5.55084E+01 9.96157E-01 -0.0017
CL-1 1.53628E-03 8.56096E-02 8.55669E-02 6.59412E-02 -1.1808
NA+1 1.53628E-03 8.56096E-02 8.55668E-02 6.59591E-02 -1.1807
FE+2 1.56791E-04 8.73722E-03 8.73285E-03 3.08752E-03 -2.5104
FEOH+1 1.13299E-04 6.31365E-03 6.31050E-03 4.86919E-03 -2.3125
CRO+1 3.00742E-05 1.67590E-03 1.67506E-03 1.29248E-03 -2.8886
NI+2 1.52852E-05 8.51773E-04 8.51348E-04 3.02381E-04 -3.5194
CROH+2 3.38459E-06 1.88608E-04 1.88513E-04 6.68404E-05 -4.1750
CO+2 3.04704E-06 1.69798E-04 1.69713E-04 6.02723E-05 -4.2199
HCRO2 1.05904E-06 5.90155E-05 5.89860E-05 5.89804E-05 -4.2293
NIOH+1 1.28111E-08 7.13904E-07 7.13548E-07 5.50574E-07 -6.2592
CR+3 1.12056E-08 6.24439E-07 6.24127E-07 6.07389E-08 -7.2165
CRO2-1 6.16636E-09 3.43623E-07 3.43451E-07 2.65007E-07 -6.5767
OH-1 2.33522E-09 1.30131E-07 1.30066E-07 1.00231E-07 -6.9990
H+1 2.32641E-09 1.29640E-07 1.29576E-07 1.00000E-07 -7.0000
FEOH+2 1.10316E-12 6.14742E-11 6.14435E-11 2.17858E-11 -10.6618
O3 1.00000E-12 0.00000E+00 0.00000E+00 1.00000E-90 -90.0000
H2 1.00000E-12 0.00000E+00 0.00000E+00 5.91876E-18 -17.2278
FEO3H3-1 1.00000E-12 0.00000E+00 0.00000E+00 4.15261E-44 -43.3817
FECL+2 1.00000E-12 0.00000E+00 0.00000E+00 6.77824E-16 -15.1689
FE2O2H2+4 1.00000E-12 0.00000E+00 0.00000E+00 2.05117E-20 -19.6880
FE+3 1.00000E-12 0.00000E+00 0.00000E+00 3.61605E-16 -15.4418
H2O2 1.00000E-12 0.00000E+00 0.00000E+00 3.35251E-46 -45.4746
HCLO 1.00000E-12 0.00000E+00 0.00000E+00 2.78757E-45 -44.5548
CRO4-2 1.00000E-12 0.00000E+00 0.00000E+00 1.67198E-26 -25.7768
HCLO2 1.00000E-12 0.00000E+00 0.00000E+00 1.00400E-87 -86.9983
HCRO4-1 1.00000E-12 0.00000E+00 0.00000E+00 5.05296E-27 -26.2965
CR2O7-2 1.00000E-12 0.00000E+00 0.00000E+00 9.28132E-52 -51.0324
HO2-1 1.00000E-12 0.00000E+00 0.00000E+00 7.09471E-51 -50.1491
CR+2 1.00000E-12 0.00000E+00 0.00000E+00 2.91278E-15 -14.5357
CO+3 1.00000E-12 0.00000E+00 0.00000E+00 7.96286E-38 -37.0989
O2 1.00000E-12 0.00000E+00 0.00000E+00 2.17014E-58 -57.6635
CLO4-1 1.00000E-12 0.00000E+00 0.00000E+00 1.00000E-90 -90.0000
CLO3-1 1.00000E-12 0.00000E+00 0.00000E+00 1.00000E-90 -90.0000
CLO2-1 1.00000E-12 0.00000E+00 0.00000E+00 1.05079E-82 -81.9785
CLO2 1.00000E-12 0.00000E+00 0.00000E+00 1.00000E-90 -90.0000
CLO-1 1.00000E-12 0.00000E+00 0.00000E+00 6.04312E-46 -45.2187
CL2 1.00000E-12 0.00000E+00 0.00000E+00 3.87205E-50 -49.4121
Solution Properties: pH = 7.0000 Eh = 0.0000 V I = 0.1094
pe = 0.0000 Ah = 0.0000 kJ m* = 0.1891
Aw = 0.9962 Os = 1.1300
At1= 1.0000E-12 At2= 1.3007E-07 (equiv_mol/kg_H2O)
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
AQUEOUS ENTERED 0.00000000E+00 5.57253960E+01
SUSPENDED PHASES:
WUSTITE REF_ELECTRODE NIO_S2 NIOOH NIO2H2 NIO NIFE2O4 NICR2O4 NAOH_S2 NAOH
NAO2 NA2O_S3 NA2O_S2 NA2O2_S2 NA2O2 NA2O NA2FEO2 NA2CRO4_S2 NA2CRO4 NA2CR2O4
MAGNETITE HEMATITE HALITE FEOOH FEO3H3 FEO2H2 FECR2O4 FE2O3_GAMMA FE2O2O2H2
FCC_A1 CRO3 CRO2 CR8O21 CR5O12 CR2O3 COO2H2 COO COFE2O4 COCR2O4 CO3O4 BCC_A2
GAS
POLY_3: sh b n n(*)
... the command in full is SHOW_VALUE
B=1005.9899
N=55.725398
N(H2O)=55.508435, N(H+1)=-1.0026681E-2, N(ZE)=3.789509E-2, N(NA)=8.5554E-2,
N(CL)=8.5554078E-2, N(FE)=1.5041101E-2, N(CR)=1.9232397E-3,
N(NI)=8.5193389E-4, N(CO)=1.6968753E-4
POLY_3: Hit RETURN to continue

POLY_3: @@... Calculating an initial equilibrium with all phases presented:

POLY_3: @@ (except for REF_ELE)
POLY_3: c-st p *=ent 0
... the command in full is CHANGE_STATUS
POLY_3: c-st p AQUEOUS=ent 55.8
... the command in full is CHANGE_STATUS
POLY_3: @@ ...... Always setting the REF_ELECTRODE phase as SUSPENDED:
POLY_3: c-st p REF_ELE=sus
... the command in full is CHANGE_STATUS
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
WUSTITE ENTERED 0.00000000E+00 0.00000000E+00
NIO_S2 ENTERED 0.00000000E+00 0.00000000E+00
NIOOH ENTERED 0.00000000E+00 0.00000000E+00
NIO2H2 ENTERED 0.00000000E+00 0.00000000E+00
NIO ENTERED 0.00000000E+00 0.00000000E+00
NIFE2O4 ENTERED 0.00000000E+00 0.00000000E+00
NICR2O4 ENTERED 0.00000000E+00 0.00000000E+00
NAOH_S2 ENTERED 0.00000000E+00 0.00000000E+00
NAOH ENTERED 0.00000000E+00 0.00000000E+00
NAO2 ENTERED 0.00000000E+00 0.00000000E+00
NA2O_S3 ENTERED 0.00000000E+00 0.00000000E+00
NA2O_S2 ENTERED 0.00000000E+00 0.00000000E+00
NA2O2_S2 ENTERED 0.00000000E+00 0.00000000E+00
NA2O2 ENTERED 0.00000000E+00 0.00000000E+00
NA2O ENTERED 0.00000000E+00 0.00000000E+00
NA2FEO2 ENTERED 0.00000000E+00 0.00000000E+00
NA2CRO4_S2 ENTERED 0.00000000E+00 0.00000000E+00
NA2CRO4 ENTERED 0.00000000E+00 0.00000000E+00
NA2CR2O4 ENTERED 0.00000000E+00 0.00000000E+00
MAGNETITE ENTERED 0.00000000E+00 0.00000000E+00
HEMATITE ENTERED 0.00000000E+00 0.00000000E+00
HALITE ENTERED 0.00000000E+00 0.00000000E+00
FEOOH ENTERED 0.00000000E+00 0.00000000E+00
FEO3H3 ENTERED 0.00000000E+00 0.00000000E+00
FEO2H2 ENTERED 0.00000000E+00 0.00000000E+00
FECR2O4 ENTERED 0.00000000E+00 0.00000000E+00
FE2O3_GAMMA ENTERED 0.00000000E+00 0.00000000E+00
FE2O2O2H2 ENTERED 0.00000000E+00 0.00000000E+00
FCC_A1 ENTERED 0.00000000E+00 0.00000000E+00
CRO3 ENTERED 0.00000000E+00 0.00000000E+00
CRO2 ENTERED 0.00000000E+00 0.00000000E+00
CR8O21 ENTERED 0.00000000E+00 0.00000000E+00
CR5O12 ENTERED 0.00000000E+00 0.00000000E+00
CR2O3 ENTERED 0.00000000E+00 0.00000000E+00
COO2H2 ENTERED 0.00000000E+00 0.00000000E+00
COO ENTERED 0.00000000E+00 0.00000000E+00
COFE2O4 ENTERED 0.00000000E+00 0.00000000E+00
COCR2O4 ENTERED 0.00000000E+00 0.00000000E+00
CO3O4 ENTERED 0.00000000E+00 0.00000000E+00
BCC_A2 ENTERED 0.00000000E+00 0.00000000E+00
AQUEOUS ENTERED 0.00000000E+00 5.58362320E+01
GAS ENTERED 0.00000000E+00 0.00000000E+00
SUSPENDED PHASES:
REF_ELECTRODE
POLY_3: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2941 grid points in 0 s
483 ITS, CPU TIME USED 3 SECONDS
POLY_3: l-e ,x
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PAQ2

Conditions:
P=1E5, T=298.15, B(H2O)=1000, N(NA)=8.5554E-2, N(CL)=8.5554E-2,
N(FE)=1.50411E-2, N(CR)=1.92322E-3, N(NI)=8.51934E-4, N(CO)=1.69684E-4,
LNACR(H+1)=-16.1181, MUR(ZE)=0
DEGREES OF FREEDOM 0

Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05

Number of moles of components 5.56976E+01, Mass in grams 1.00595E+03
Total Gibbs energy -1.70627E+07, Enthalpy -1.59010E+07, Volume -6.20719E-15

Component Moles M-Fraction Activity Potential Ref.stat

H2O 5.5508E+01 9.9660E-01 9.9654E-01 -8.5924E+00 AQUEOUS
H+1 -5.2910E-02-9.4995E-04 1.0000E-07 -3.9956E+04 SER
ZE 5.2936E-02 9.5042E-04 1.0000E+00 -4.4035E-12 REF_ELEC
NA 8.5554E-02 1.5360E-03 1.5537E-50 -2.8431E+05 SER
CL 8.5554E-02 1.5360E-03 1.2078E-30 -1.7077E+05 SER
FE 1.5041E-02 2.7005E-04 5.2232E-26 -1.4431E+05 SER
CR 1.9232E-03 3.4530E-05 1.2572E-53 -3.0196E+05 SER
NI 8.5193E-04 1.5296E-05 1.0073E-15 -8.5603E+04 SER
CO 1.6969E-04 3.0466E-06 1.5331E-20 -1.1310E+05 SER

AQUEOUS Status ENTERED Driving force 0.0000E+00

Moles 5.5653E+01, Mass 1.0045E+03, Volume fraction 1.0000E+00 Mole fractions:
H2O 9.96925E-01 ZE 4.71298E-07 FE 1.68577E-11
CL 1.53727E-03 NI 2.36160E-07 CR 1.00000E-11
NA 1.53727E-03 CO 1.32447E-10 H+1 -3.11048E-10
Constitution: SiteFraction Mole Molality Activity log10Act
H2O 9.96925E-01 5.54820E+01 5.55084E+01 9.96603E-01 -0.0015
CL-1 1.53727E-03 8.55541E-02 8.55949E-02 6.73704E-02 -1.1715
NA+1 1.53727E-03 8.55540E-02 8.55948E-02 6.73703E-02 -1.1715
NI+2 2.35950E-07 1.31314E-05 1.31376E-05 5.07139E-06 -5.2949
OH-1 2.28889E-09 1.27384E-07 1.27444E-07 1.00279E-07 -6.9988
H+1 2.27916E-09 1.26842E-07 1.26903E-07 1.00000E-07 -7.0000
NIOH+1 2.10599E-10 1.17205E-08 1.17261E-08 9.23842E-09 -8.0344
CO+2 1.31447E-10 7.31541E-09 7.31890E-09 2.82496E-09 -8.5490
FE+2 6.13590E-12 3.41482E-10 3.41645E-10 1.31278E-10 -9.8818
FEOH+1 4.72178E-12 2.62782E-10 2.62907E-10 2.07132E-10 -9.6838
O3 1.00000E-12 0.00000E+00 0.00000E+00 1.00000E-90 -90.0000
HCLO 1.00000E-12 0.00000E+00 0.00000E+00 2.84935E-45 -44.5453
H2O2 1.00000E-12 0.00000E+00 0.00000E+00 3.35574E-46 -45.4742
HCLO2 1.00000E-12 0.00000E+00 0.00000E+00 1.02675E-87 -86.9885
H2 1.00000E-12 0.00000E+00 0.00000E+00 5.91876E-18 -17.2278
HCRO2 1.00000E-12 0.00000E+00 0.00000E+00 4.47228E-13 -12.3495
FEOH+2 1.00000E-12 0.00000E+00 0.00000E+00 9.26752E-19 -18.0330
HCRO4-1 1.00000E-12 0.00000E+00 0.00000E+00 3.83517E-35 -34.4162
FEO3H3-1 1.00000E-12 0.00000E+00 0.00000E+00 1.76819E-51 -50.7525
FECL+2 1.00000E-12 0.00000E+00 0.00000E+00 2.94449E-23 -22.5310
FE2O2H2+4 1.00000E-12 0.00000E+00 0.00000E+00 3.71178E-35 -34.4304
FE+3 1.00000E-12 0.00000E+00 0.00000E+00 1.53750E-23 -22.8132
HO2-1 1.00000E-12 0.00000E+00 0.00000E+00 7.10153E-51 -50.1486
CROH+2 1.00000E-12 0.00000E+00 0.00000E+00 5.06585E-13 -12.2953
CRO4-2 1.00000E-12 0.00000E+00 0.00000E+00 1.26903E-34 -33.8965
CRO2-1 1.00000E-12 0.00000E+00 0.00000E+00 2.00946E-15 -14.6969
CRO+1 1.00000E-12 0.00000E+00 0.00000E+00 9.79571E-12 -11.0090
CR2O7-2 1.00000E-12 0.00000E+00 0.00000E+00 5.34416E-68 -67.2721
CR+3 1.00000E-12 0.00000E+00 0.00000E+00 4.60120E-16 -15.3371
CR+2 1.00000E-12 0.00000E+00 0.00000E+00 2.20654E-23 -22.6563
CO+3 1.00000E-12 0.00000E+00 0.00000E+00 3.73219E-42 -41.4280
O2 1.00000E-12 0.00000E+00 0.00000E+00 2.17223E-58 -57.6631
CLO4-1 1.00000E-12 0.00000E+00 0.00000E+00 1.00000E-90 -90.0000
CLO3-1 1.00000E-12 0.00000E+00 0.00000E+00 1.00000E-90 -90.0000
CLO2-1 1.00000E-12 0.00000E+00 0.00000E+00 1.07460E-82 -81.9688
CLO2 1.00000E-12 0.00000E+00 0.00000E+00 1.00000E-90 -90.0000
CLO-1 1.00000E-12 0.00000E+00 0.00000E+00 6.17706E-46 -45.2092
CL2 1.00000E-12 0.00000E+00 0.00000E+00 4.04171E-50 -49.3934
Solution Properties: pH = 7.0000 Eh = 0.0000 V I = 0.0856
pe = 0.0000 Ah = 0.0000 kJ m* = 0.1712
Aw = 0.9966 Os = 1.1033
At1= 1.0000E-12 At2= 1.2745E-07 (equiv_mol/kg_H2O)

HEMATITE Status ENTERED Driving force 0.0000E+00

Moles 3.3409E-02, Mass 1.0670E+00, Volume fraction 0.0000E+00 Mole fractions:
ZE 1.20000E+00 NI 0.00000E+00 NA 0.00000E+00
H2O 6.00000E-01 CR 0.00000E+00 CO 0.00000E+00
FE 4.00000E-01 CL 0.00000E+00 H+1 -1.20000E+00

NIFE2O4 Status ENTERED Driving force 0.0000E+00

Moles 5.8715E-03, Mass 1.9660E-01, Volume fraction 0.0000E+00 Mole fractions:
ZE 1.14286E+00 NI 1.42857E-01 NA 0.00000E+00
H2O 5.71429E-01 CR 0.00000E+00 CO 0.00000E+00
FE 2.85714E-01 CL 0.00000E+00 H+1 -1.14286E+00

CR2O3 Status ENTERED Driving force 0.0000E+00

Moles 3.9597E-03, Mass 1.2037E-01, Volume fraction 0.0000E+00 Mole fractions:
ZE 1.20000E+00 NI 0.00000E+00 NA 0.00000E+00
H2O 6.00000E-01 FE 0.00000E+00 CO 0.00000E+00
CR 4.00000E-01 CL 0.00000E+00 H+1 -1.20000E+00

COCR2O4 Status ENTERED Driving force 0.0000E+00

Moles 1.1878E-03, Mass 3.8504E-02, Volume fraction 0.0000E+00 Mole fractions:
ZE 1.14286E+00 CO 1.42857E-01 NA 0.00000E+00
H2O 5.71429E-01 NI 0.00000E+00 FE 0.00000E+00
CR 2.85714E-01 CL 0.00000E+00 H+1 -1.14286E+00
POLY_3: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
NIFE2O4 ENTERED 0.00000000E+00 5.87153564E-03
HEMATITE ENTERED 0.00000000E+00 3.34088164E-02
CR2O3 ENTERED 0.00000000E+00 3.95971655E-03
COCR2O4 ENTERED 0.00000000E+00 1.18776501E-03
AQUEOUS ENTERED 0.00000000E+00 5.56531280E+01
FECR2O4 ENTERED -1.00759971E-01 0.00000000E+00
FE2O2O2H2 ENTERED -1.87297778E-01 0.00000000E+00
FEOOH ENTERED -2.26040225E-01 0.00000000E+00
COFE2O4 ENTERED -8.14919243E-01 0.00000000E+00
FEO3H3 ENTERED -1.15750993E+00 0.00000000E+00
NICR2O4 ENTERED -1.41536242E+00 0.00000000E+00
FE2O3_GAMMA ENTERED -1.46143265E+00 0.00000000E+00
MAGNETITE ENTERED -1.55630225E+00 0.00000000E+00
NIO2H2 ENTERED -3.14632974E+00 0.00000000E+00
GAS ENTERED -3.45624187E+00 0.00000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -4.16
NIO NIO_S2 HALITE COO2H2 FEO2H2 NA2CR2O4 NA2FEO2 CO3O4 WUSTITE COO CRO2
NA2CRO4 NA2CRO4_S2 NIOOH CR5O12 NAOH NAOH_S2 CR8O21 CRO3 FCC_A1 BCC_A2 NA2O2
NA2O2_S2 NA2O NA2O_S2 NA2O_S3 NAO2
SUSPENDED PHASES:
REF_ELECTRODE
POLY_3: sh b n n(*)
... the command in full is SHOW_VALUE
B=1005.9467
N=55.697556
N(H2O)=55.508435, N(H+1)=-5.2910029E-2, N(ZE)=5.293624E-2, N(NA)=8.5554E-2,
N(CL)=8.5554078E-2, N(FE)=1.5041109E-2, N(CR)=1.9232487E-3,
N(NI)=8.5193389E-4, N(CO)=1.696881E-4
POLY_3:
POLY_3: @@... Saving the workspace for the single-point equilibrium
POLY_3: @@ of the Fe-Cr-Ni-Co + H2O-NaCl system:
POLY_3: save TCEX53_c.POLY3 y
... the command in full is SAVE_WORKSPACES
POLY_3: @@ ===================================================================
POLY_3: @@ Step 4: Pourbaix Diagram Mapping for Fe-Cr-Ni-Co + H2O-NaCl system
POLY_3: @@ *******************************************************************
POLY_3:
POLY_3: @@... Defining the mapping variables for Pourbaix-diagram mapping:
POLY_3: @@ pH from 0 to 14
POLY_3: @@ Eh from -1.2 to 1.5 (V)
POLY_3: s-a-v 1 lnacr(H+1) -32.22994 0 0.5
... the command in full is SET_AXIS_VARIABLE
POLY_3: s-a-v 2 mur(Ze) -150000 200000 5000
... the command in full is SET_AXIS_VARIABLE
POLY_3: l-a-v
... the command in full is LIST_AXIS_VARIABLE
Axis No 1: LNACR(H+1) Min: -32.22994 Max: 0 Inc: 0.5
Axis No 2: MUR(ZE) Min: -150000 Max: 200000 Inc: 5000
POLY_3:
POLY_3: @@... Adding the starting points in two or four directions:
POLY_3: @@ (they may be enforced with the option >)
POLY_3: @@ add 1>
POLY_3: @@ add -1>
POLY_3: add 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: add -2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY_3: li-in-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
No 1 +2 P=100000, T=298.15, B(H2O)=1000., N(NA)=8.5554E-2,
N(CL)=8.5554078E-2, N(FE)=1.5041109E-2, N(CR)=1.9232487E-3,
N(NI)=8.5193389E-4, N(CO)=1.696881E-4, LNACR(H+1)=-16.118096,
MUR(ZE)=-4.4035374E-12
No 2 -2 P=100000, T=298.15, B(H2O)=1000., N(NA)=8.5554E-2,
N(CL)=8.5554078E-2, N(FE)=1.5041109E-2, N(CR)=1.9232487E-3,
N(NI)=8.5193389E-4, N(CO)=1.696881E-4, LNACR(H+1)=-16.118096,
MUR(ZE)=-4.4035374E-12
POLY_3: Hit RETURN to continue

POLY_3: @@... Saving the workspace for the Pourbaix-diagram settings

POLY_3: @@ of the Fe-Cr-Ni-Co + H2O-NaCl system:
POLY_3: save TCEX53_d.POLY3 y
... the command in full is SAVE_WORKSPACES

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

POLY_3: @@... Performing the mapping calculation:

POLY_3: @@ -------------------------------------------------------------
POLY_3: @@ Due to the complexity of aqueous solution model (SIT or HKF),
POLY_3: @@ a complete mapping calculation of the Pourbaix-diagram type
POLY_3: @@ may take a rather long time. Please be patient...
POLY_3: @@ -------------------------------------------------------------
POLY_3: map
Version S mapping is selected

Organizing start points

Using ADDED start equilibria

Tie-lines not in the plane of calculation

Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4

Phase region boundary 1 at: -1.612E+01 5.825E+04

AQUEOUS
COCR2O4
** CR2O3
HEMATITE
NIFE2O4
Calculated.. 34 equilibria
Terminating at axis limit.

Phase region boundary 2 at: -3.223E+01 -8.807E+03

AQUEOUS
COCR2O4
** CR2O3
HEMATITE
NIFE2O4
Calculated. 38 equilibria

:
:
:

Phase region boundary 50 at: -1.518E+01 -3.319E+04

AQUEOUS#1
COFE2O4
** FCC_A1
FECR2O4
MAGNETITE
** NIFE2O4

:
:
:

Phase region boundary 86 at: -1.404E+01 8.332E+04

** GAS
AQUEOUS#1
CO3O4
HEMATITE
** NIFE2O4

:
:
:

Phase region boundary 125 at: -1.612E+01 -1.748E+03

AQUEOUS#1
COCR2O4
CR2O3
** FECR2O4
HEMATITE
NIFE2O4
Calculated.. 34 equilibria
Terminating at known equilibrium
Terminating at axis limit.

Phase region boundary 126 at: -1.612E+01 -1.748E+03

AQUEOUS#1
COCR2O4
CR2O3
** FECR2O4
HEMATITE
NIFE2O4
Calculated. 6 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: D:\......\TCEX53\TCEX53_d.POLY3
CPU time for mapping 539 seconds
POLY_3:

POLY_3: @@... Plotting the calculated Pourbaix diagram (& many others):
POLY_3: @@ -------------------------------------------------------------
POLY_3: post

POLY-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01

Setting automatic diagram axis

POST: l-sym
... the command in full is LIST_SYMBOLS
DEFINED CONSTANTS
AH2O=55.508435, RNF=96485.309
DEFINED FUNCTIONS AND VARIABLES%
EH=MUR(ZE)/RNF
PH=-LOG10(ACR(H+1))
POST: Hit RETURN to continue

POST: s-d-a x pH
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-text x n pH
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-s-s x n 0 14
... the command in full is SET_SCALING_STATUS
POST: s-d-a y Eh
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-text y n Eh (V)
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-s-s y n -1.0 1.5
... the command in full is SET_SCALING_STATUS
POST: s-t-m-s y
... the command in full is SET_TRUE_MANUAL_SCALING
TRUE MANUAL SCALING SET FOR Y-AXIS
POST: s-l-c e
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-font , .32
... the command in full is SET_FONT
POST: s-title TCCS Example 53-a
... the command in full is SET_TITLE
POST: pl,,,
... the command in full is PLOT_DIAGRAM
The composition set AQUEOUS#2 created from the store file
POST: make TCEX53.EXP y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: Hit RETURN to continue

POST: s-s-s x n 0 8
... the command in full is SET_SCALING_STATUS
POST: s-s-s y n .8 1.3
... the command in full is SET_SCALING_STATUS
POST: s-title TCCS Example 53-b
... the command in full is SET_TITLE
POST: pl,,,
... the command in full is PLOT_DIAGRAM
POST: Hit RETURN to continue

POST: s-s-s y n -.4 .4

... the command in full is SET_SCALING_STATUS
POST: s-title TCCS Example 53-c
... the command in full is SET_TITLE
POST: pl,,,
... the command in full is PLOT_DIAGRAM
POST: Hit RETURN to continue

POST: @@
POST: @@ ********************************************************************
POST: @@ From the same mapping calculations, one may plot many more diagrams,
POST: @@ using various X-Y axis variables (for such purposes, it is very
POST: @@ convenient to use pre-defined symbols as listed at the end of
POST: @@ this MACRO file).
POST: @@ ********************************************************************
POST: @@
POST:
POST: SET-INTER
... the command in full is SET_INTERACTIVE_MODE
POST:
POST: @@ ********************************************************************
POST: @@ END OF THE TCCS Standard Example No 53.
POST: @@ ********************************************************************
@@ ====================================================================
@@ THE FOLLOWING PART IS ONLY FOR REFERENCE !!!
@@ ====================================================================
@@ ****** A complete list of additional variables/functions/tables
@@ for the Fe-Cr-Ni-Co-H2O-NaCl heterogeneous interaction
@@ system at the same scope of the automatically-defined
@@ symbols in the POURBAIX-Module:
@@ ---------------------------------------------------------------

ent-sym const AH2O=55.508435

ent-sym const WH2O=1.80152E-2
ent-sym const RNL=2.3025851
ent-sym const R=8.31451
ent-sym const RNF=96485.309

ent-sym varia TC%=T-273.15;

ent-sym varia PBAR%=P*1E-05;
ent-sym varia PKB%=P*1E-08;
ent-sym varia RT%=R*T

ent-sym funct EH=MUR(ZE)/RNF;

ent-sym funct PH=- LOG10(ACR(H+1));
ent-sym funct YH2O=Y(AQ,H2O);
ent-sym funct ACRH2O=ACR(H2O,AQ);
ent-sym funct RCH2O=ACR(H2O,AQ);
ent-sym funct MLH2O=AH2O;

ent-sym funct RLOGH= LOG10(ACR(H+1,AQ)*AH2O);

ent-sym funct RLOGOH= LOG10(ACR(OH-1,AQ)*AH2O);
ent-sym funct RLOGH2O= LOG10(ACR(H2O,AQ));

ent-sym funct AI1=ACR(CL-1,AQ)*AH2O;

ent-sym funct RC1=ACR(CL-1,AQ)*YH2O/Y(AQ,CL-1);
ent-sym funct ML1=Y(AQ,CL-1)*AH2O/YH2O;
ent-sym funct AI2=ACR(CL2,AQ)*AH2O;
ent-sym funct RC2=ACR(CL2,AQ)*YH2O/Y(AQ,CL2);
ent-sym funct ML2=Y(AQ,CL2)*AH2O/YH2O;
ent-sym funct AI3=ACR(CLO-1,AQ)*AH2O;
ent-sym funct RC3=ACR(CLO-1,AQ)*YH2O/Y(AQ,CLO-1);
ent-sym funct ML3=Y(AQ,CLO-1)*AH2O/YH2O;
ent-sym funct AI4=ACR(CLO2,AQ)*AH2O;
ent-sym funct RC4=ACR(CLO2,AQ)*YH2O/Y(AQ,CLO2);
ent-sym funct ML4=Y(AQ,CLO2)*AH2O/YH2O;
ent-sym funct AI5=ACR(CLO2-1,AQ)*AH2O;
ent-sym funct RC5=ACR(CLO2-1,AQ)*YH2O/Y(AQ,CLO2-1);
ent-sym funct ML5=Y(AQ,CLO2-1)*AH2O/YH2O;
ent-sym funct AI6=ACR(CLO3-1,AQ)*AH2O;
ent-sym funct RC6=ACR(CLO3-1,AQ)*YH2O/Y(AQ,CLO3-1);
ent-sym funct ML6=Y(AQ,CLO3-1)*AH2O/YH2O;
ent-sym funct AI7=ACR(CLO4-1,AQ)*AH2O;
ent-sym funct RC7=ACR(CLO4-1,AQ)*YH2O/Y(AQ,CLO4-1);
ent-sym funct ML7=Y(AQ,CLO4-1)*AH2O/YH2O;
ent-sym funct AI8=ACR(CO+2,AQ)*AH2O;
ent-sym funct RC8=ACR(CO+2,AQ)*YH2O/Y(AQ,CO+2);
ent-sym funct ML8=Y(AQ,CO+2)*AH2O/YH2O;
ent-sym funct AI9=ACR(CO+3,AQ)*AH2O;
ent-sym funct RC9=ACR(CO+3,AQ)*YH2O/Y(AQ,CO+3);
ent-sym funct ML9=Y(AQ,CO+3)*AH2O/YH2O;
ent-sym funct AI10=ACR(CR+2,AQ)*AH2O;
ent-sym funct RC10=ACR(CR+2,AQ)*YH2O/Y(AQ,CR+2);
ent-sym funct ML10=Y(AQ,CR+2)*AH2O/YH2O;
ent-sym funct AI11=ACR(CR+3,AQ)*AH2O;
ent-sym funct RC11=ACR(CR+3,AQ)*YH2O/Y(AQ,CR+3);
ent-sym funct ML11=Y(AQ,CR+3)*AH2O/YH2O;
ent-sym funct AI12=ACR(CR2O7-2,AQ)*AH2O;
ent-sym funct RC12=ACR(CR2O7-2,AQ)*YH2O/Y(AQ,CR2O7-2);
ent-sym funct ML12=Y(AQ,CR2O7-2)*AH2O/YH2O;
ent-sym funct AI13=ACR(CRO+1,AQ)*AH2O;
ent-sym funct RC13=ACR(CRO+1,AQ)*YH2O/Y(AQ,CRO+1);
ent-sym funct ML13=Y(AQ,CRO+1)*AH2O/YH2O;
ent-sym funct AI14=ACR(CRO2-1,AQ)*AH2O;
ent-sym funct RC14=ACR(CRO2-1,AQ)*YH2O/Y(AQ,CRO2-1);
ent-sym funct ML14=Y(AQ,CRO2-1)*AH2O/YH2O;
ent-sym funct AI15=ACR(CRO4-2,AQ)*AH2O;
ent-sym funct RC15=ACR(CRO4-2,AQ)*YH2O/Y(AQ,CRO4-2);
ent-sym funct ML15=Y(AQ,CRO4-2)*AH2O/YH2O;
ent-sym funct AI16=ACR(CROH+2,AQ)*AH2O;
ent-sym funct RC16=ACR(CROH+2,AQ)*YH2O/Y(AQ,CROH+2);
ent-sym funct ML16=Y(AQ,CROH+2)*AH2O/YH2O;
ent-sym funct AI17=ACR(FE+2,AQ)*AH2O;
ent-sym funct RC17=ACR(FE+2,AQ)*YH2O/Y(AQ,FE+2);
ent-sym funct ML17=Y(AQ,FE+2)*AH2O/YH2O;
ent-sym funct AI18=ACR(FE+3,AQ)*AH2O;
ent-sym funct RC18=ACR(FE+3,AQ)*YH2O/Y(AQ,FE+3);
ent-sym funct ML18=Y(AQ,FE+3)*AH2O/YH2O;
ent-sym funct AI19=ACR(FE2O2H2+4,AQ)*AH2O;
ent-sym funct RC19=ACR(FE2O2H2+4,AQ)*YH2O/Y(AQ,FE2O2H2+4);
ent-sym funct ML19=Y(AQ,FE2O2H2+4)*AH2O/YH2O;
ent-sym funct AI20=ACR(FECL+2,AQ)*AH2O;
ent-sym funct RC20=ACR(FECL+2,AQ)*YH2O/Y(AQ,FECL+2);
ent-sym funct ML20=Y(AQ,FECL+2)*AH2O/YH2O;
ent-sym funct AI21=ACR(FEO3H3-1,AQ)*AH2O;
ent-sym funct RC21=ACR(FEO3H3-1,AQ)*YH2O/Y(AQ,FEO3H3-1);
ent-sym funct ML21=Y(AQ,FEO3H3-1)*AH2O/YH2O;
ent-sym funct AI22=ACR(FEOH+1,AQ)*AH2O;
ent-sym funct RC22=ACR(FEOH+1,AQ)*YH2O/Y(AQ,FEOH+1);
ent-sym funct ML22=Y(AQ,FEOH+1)*AH2O/YH2O;
ent-sym funct AI23=ACR(FEOH+2,AQ)*AH2O;
ent-sym funct RC23=ACR(FEOH+2,AQ)*YH2O/Y(AQ,FEOH+2);
ent-sym funct ML23=Y(AQ,FEOH+2)*AH2O/YH2O;
ent-sym funct AI24=ACR(H+1,AQ)*AH2O;
ent-sym funct RC24=ACR(H+1,AQ)*YH2O/Y(AQ,H+1);
ent-sym funct ML24=Y(AQ,H+1)*AH2O/YH2O;
ent-sym funct AI25=ACR(H2,AQ)*AH2O;
ent-sym funct RC25=ACR(H2,AQ)*YH2O/Y(AQ,H2);
ent-sym funct ML25=Y(AQ,H2)*AH2O/YH2O;
ent-sym funct AI26=ACR(H2O,AQ);
ent-sym funct RC26=ACR(H2O,AQ)/Y(AQ,H2O);
ent-sym funct ML26=Y(AQ,H2O)*AH2O/YH2O;
ent-sym funct AI27=ACR(H2O2,AQ)*AH2O;
ent-sym funct RC27=ACR(H2O2,AQ)*YH2O/Y(AQ,H2O2);
ent-sym funct ML27=Y(AQ,H2O2)*AH2O/YH2O;
ent-sym funct AI28=ACR(HCLO,AQ)*AH2O;
ent-sym funct RC28=ACR(HCLO,AQ)*YH2O/Y(AQ,HCLO);
ent-sym funct ML28=Y(AQ,HCLO)*AH2O/YH2O;
ent-sym funct AI29=ACR(HCLO2,AQ)*AH2O;
ent-sym funct RC29=ACR(HCLO2,AQ)*YH2O/Y(AQ,HCLO2);
ent-sym funct ML29=Y(AQ,HCLO2)*AH2O/YH2O;
ent-sym funct AI30=ACR(HCRO2,AQ)*AH2O;
ent-sym funct RC30=ACR(HCRO2,AQ)*YH2O/Y(AQ,HCRO2);
ent-sym funct ML30=Y(AQ,HCRO2)*AH2O/YH2O;
ent-sym funct AI31=ACR(HCRO4-1,AQ)*AH2O;
ent-sym funct RC31=ACR(HCRO4-1,AQ)*YH2O/Y(AQ,HCRO4-1);
ent-sym funct ML31=Y(AQ,HCRO4-1)*AH2O/YH2O;
ent-sym funct AI32=ACR(HO2-1,AQ)*AH2O;
ent-sym funct RC32=ACR(HO2-1,AQ)*YH2O/Y(AQ,HO2-1);
ent-sym funct ML32=Y(AQ,HO2-1)*AH2O/YH2O;
ent-sym funct AI33=ACR(NA+1,AQ)*AH2O;
ent-sym funct RC33=ACR(NA+1,AQ)*YH2O/Y(AQ,NA+1);
ent-sym funct ML33=Y(AQ,NA+1)*AH2O/YH2O;
ent-sym funct AI34=ACR(NI+2,AQ)*AH2O;
ent-sym funct RC34=ACR(NI+2,AQ)*YH2O/Y(AQ,NI+2);
ent-sym funct ML34=Y(AQ,NI+2)*AH2O/YH2O;
ent-sym funct AI35=ACR(NIOH+1,AQ)*AH2O;
ent-sym funct RC35=ACR(NIOH+1,AQ)*YH2O/Y(AQ,NIOH+1);
ent-sym funct ML35=Y(AQ,NIOH+1)*AH2O/YH2O;
ent-sym funct AI36=ACR(O2,AQ)*AH2O;
ent-sym funct RC36=ACR(O2,AQ)*YH2O/Y(AQ,O2);
ent-sym funct ML36=Y(AQ,O2)*AH2O/YH2O;
ent-sym funct AI37=ACR(O3,AQ)*AH2O;
ent-sym funct RC37=ACR(O3,AQ)*YH2O/Y(AQ,O3);
ent-sym funct ML37=Y(AQ,O3)*AH2O/YH2O;
ent-sym funct AI38=ACR(OH-1,AQ)*AH2O;
ent-sym funct RC38=ACR(OH-1,AQ)*YH2O/Y(AQ,OH-1);
ent-sym funct ML38=Y(AQ,OH-1)*AH2O/YH2O;
ent-sym funct IS1=.5*ML1+.5*ML3+.5*ML5;
ent-sym funct IS2=.5*ML6+.5*ML7+.5*ML8*2**2;
ent-sym funct IS3=.5*ML9*3**2+.5*ML10*2**2+.5*ML11*3**2;
ent-sym funct IS4=.5*ML12*2**2+.5*ML13+.5*ML14;
ent-sym funct IS5=.5*ML15*2**2+.5*ML16*2**2+.5*ML17*2**2;
ent-sym funct IS6=.5*ML18*3**2+.5*ML19*4**2+.5*ML20*2**2;
ent-sym funct IS7=.5*ML21+.5*ML22+.5*ML23*2**2;
ent-sym funct IS8=.5*ML24+.5*ML31+.5*ML32;
ent-sym funct IS9=.5*ML33+.5*ML34*2**2+.5*ML35;
ent-sym funct IT1=1*IS1+1*IS2+1*IS3+1*IS4+1*IS5+1*IS6;
ent-sym funct IT2=1*IS7+1*IS8+1*IS9;
ent-sym funct ISTR=1*IT1+1*IT2;

ent-sym table GPT=T, P, PH, EH, ISTR;

ent-sym table SFT=Y(AQ,CL-1), Y(AQ,CL2), Y(AQ,CLO-1), Y(AQ,CLO2),
Y(AQ,CLO2-1), Y(AQ,CLO3-1), Y(AQ,CLO4-1),
Y(AQ,CO+2), Y(AQ,CO+3), Y(AQ,CR+2), Y(AQ,CR+3),
Y(AQ,CR2O7-2), Y(AQ,CRO+1), Y(AQ,CRO2-1),
Y(AQ,CRO4-2), Y(AQ,CROH+2), Y(AQ,FE+2), Y(AQ,FE+3),
Y(AQ,FE2O2H2+4), Y(AQ,FECL+2), Y(AQ,FEO3H3-1),
Y(AQ,FEOH+1), Y(AQ,FEOH+2), Y(AQ,H+1), Y(AQ,H2),
Y(AQ,H2O), Y(AQ,H2O2), Y(AQ,HCLO), Y(AQ,HCLO2),
Y(AQ,HCRO2), Y(AQ,HCRO4-1), Y(AQ,HO2-1),
Y(AQ,NA+1), Y(AQ,NI+2), Y(AQ,NIOH+1), Y(AQ,O2),
Y(AQ,O3), Y(AQ,OH-1);
ent-sym table AYT=AC(CL-1,AQ), AC(CL2,AQ), AC(CLO-1,AQ),
AC(CLO2,AQ), AC(CLO2-1,AQ), AC(CLO3-1,AQ),
AC(CLO4-1,AQ), AC(CO+2,AQ), AC(CO+3,AQ),
AC(CR+2,AQ), AC(CR+3,AQ), AC(CR2O7-2,AQ),
AC(CRO+1,AQ), AC(CRO2-1,AQ), AC(CRO4-2,AQ),
AC(CROH+2,AQ), AC(FE+2,AQ), AC(FE+3,AQ),
AC(FE2O2H2+4,AQ), AC(FECL+2,AQ), AC(FEO3H3-1,AQ),
AC(FEOH+1,AQ), AC(FEOH+2,AQ), AC(H+1,AQ),
AC(H2,AQ), AC(H2O,AQ), AC(H2O2,AQ), AC(HCLO,AQ),
AC(HCLO2,AQ), AC(HCRO2,AQ), AC(HCRO4-1,AQ),
AC(HO2-1,AQ), AC(NA+1,AQ), AC(NI+2,AQ),
AC(NIOH+1,AQ), AC(O2,AQ), AC(O3,AQ), AC(OH-1,AQ);
ent-sym table ART=ACR(CL-1,AQ), ACR(CL2,AQ), ACR(CLO-1,AQ),
ACR(CLO2,AQ), ACR(CLO2-1,AQ), ACR(CLO3-1,AQ),
ACR(CLO4-1,AQ), ACR(CO+2,AQ), ACR(CO+3,AQ),
ACR(CR+2,AQ), ACR(CR+3,AQ), ACR(CR2O7-2,AQ),
ACR(CRO+1,AQ), ACR(CRO2-1,AQ), ACR(CRO4-2,AQ),
ACR(CROH+2,AQ), ACR(FE+2,AQ), ACR(FE+3,AQ),
ACR(FE2O2H2+4,AQ), ACR(FECL+2,AQ), ACR(FEO3H3-1,AQ),
ACR(FEOH+1,AQ), ACR(FEOH+2,AQ), ACR(H+1,AQ),
ACR(H2,AQ), ACR(H2O,AQ), ACR(H2O2,AQ),
ACR(HCLO,AQ), ACR(HCLO2,AQ), ACR(HCRO2,AQ),
ACR(HCRO4-1,AQ), ACR(HO2-1,AQ), ACR(NA+1,AQ),
ACR(NI+2,AQ), ACR(NIOH+1,AQ), ACR(O2,AQ),
ACR(O3,AQ), ACR(OH-1,AQ);
ent-sym table AIT=AI1, AI2, AI3, AI4, AI5, AI6, AI7, AI8, AI9, AI10,
AI11, AI12, AI13, AI14, AI15, AI16, AI17, AI18, AI19, AI20,
AI21, AI22, AI23, AI24, AI25, AI26, AI27, AI28, AI29, AI30,
AI31, AI32, AI33, AI34, AI35, AI36, AI37, AI38;
ent-sym table RCT=RC1, RC2, RC3, RC4, RC5, RC6, RC7, RC8, RC9, RC10,
RC11, RC12, RC13, RC14, RC15, RC16, RC17, RC18, RC19, RC20,
RC21, RC22, RC23, RC24, RC25, RC26, RC27, RC28, RC29, RC30,
RC31, RC32, RC33, RC34, RC35, RC36, RC37, RC38;
ent-sym table MLT=ML1, ML2, ML3, ML4, ML5, ML6, ML7, ML8, ML9, ML10,
ML11, ML12, ML13, ML14, ML15, ML16, ML17, ML18, ML19, ML20,
ML21, ML22, ML23, ML24, ML25, ML27, ML28, ML29, ML30, ML31,
ML32, ML33, ML34, ML35, ML36, ML37, ML38, ISTR;
THERMO-CALC (2008.06.05:10.11) :TCCS Example 53-a
DATABASE:PAQ2
P=1E5, T=298.15, B(H2O)=1000., N(NA)=8.5554E-2, N(CL)=8.55541E-2,
N(FE)=1.50411E-2, N(CR)=1.92325E-3, N(NI)=8.51934E-4, N(CO)=1.69688E-4;

1.5
1:*CR2O3
2:*NIFE2O4
5
7 3:*COFE2O4
1.2 4:*MAGNETITE
10
5 10 5:*GAS
5 11
2
1 2 6:*FCC_A1
0.9 7 7:*HEMATITE
8 8
10110
8 8:*COCR2O4
2
9:*FECR2O4
0.6 5 10:*CO3O4
11
8 10 11:*HALITE
10
38
2 1
0.3
7 9
1
9 8 3 10
1
2

Eh (V)
11
8 8
0 5 2
33
8
9
1 19
5 7 1
5 4 74
32
72
-0.3 546 6
436 3

3 7
2
-0.6 56

-0.9

-1.2
0 2 4 6 8 10 12 14
2008-06-05 10:11:26.57 output by user pingfang from BLYGER

pH
THERMO-CALC (2008.06.05:10.12) :TCCS Example 53-b
DATABASE:PAQ2
P=1E5, T=298.15, B(H2O)=1000., N(NA)=8.5554E-2, N(CL)=8.55541E-2,
N(FE)=1.50411E-2, N(CR)=1.92325E-3, N(NI)=8.51934E-4, N(CO)=1.69688E-4;

1.30
1:*CR2O3
7:*HEMATITE
1.25 5:*GAS
2:*NIFE2O4
10:*CO3O4
1.20 75 11:*HALITE

1.15

1.10

10
1.05

Eh (V)
5

10
1.00
5
2
11
0.95

1 2
0.90
10 11
2
5
0.85

7
0.80
0 1 2 3 4 5 6 7 8
2008-06-05 10:12:22.04 output by user pingfang from BLYGER

pH
THERMO-CALC (2008.06.05:10.12) :TCCS Example 53-c
DATABASE:PAQ2
P=1E5, T=298.15, B(H2O)=1000., N(NA)=8.5554E-2, N(CL)=8.55541E-2,
N(FE)=1.50411E-2, N(CR)=1.92325E-3, N(NI)=8.51934E-4, N(CO)=1.69688E-4;

0.4
1:*CR2O3
2:*NIFE2O4
1 2
3:*COFE2O4
0.3 7 4:*MAGNETITE
5:*GAS
8 6:*FCC_A1
77 7:*HEMATITE
0.2
9 8:*COCR2O4
1
9:*FECR2O4
8
0.1 9
1

1 2
1 1
0
8

Eh (V)
5
2

-0.1 3
83

3
1
9 4
7
19
5
-0.2 74
32
7
5
2
7

-0.3
546 6 63
2
6
4 3
5
-0.4
0 1 2 3 4 5 6 7 8
2008-06-05 10:12:39.30 output by user pingfang from BLYGER

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