Phase-Field Models

Faras Al Balushi
Timothy Duffy
★ Introduction

★ Historical background

★ General principle

★ Governing equations

★ Hand-calculation example

★ Numerical example

2
★ Introduction

★ Historical background

★ General principle

★ Governing equations

★ Hand-calculation example

★ Numerical example

3
 Introduction to Phase Field Modeling

● Mathematical model used to solve interfacial problems

● Provide quantitative modeling of the evolution of microstructure

and physical properties at the mesoscale

● Solve for problems where the shape of the interface is important

● Used widely in material science

Openphase.de

4
Applications in Which Phase Field Models
Are Used:

● Solidification dynamics

● Viscous fingering

● Droplet on solid interface

● Fracture dynamics

● Phase transformation

5
 Advantages of Phase Field Models:

● Able to turn sharp interfaces to diffuse interfaces

● No explicit tracking of the interface

● Can solve for problems involving three phases

● Can be converted from 2D to 3D easily

● Provide more accurate solutions

6
Disadvantages of Phase Field Models:

● Large number of grid points needed near the interface

● Computationally-intensive

● Applications are limited to shape observation

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★ Introduction

★ Historical background

★ General principle

★ Governing equations

★ Hand-calculation example

★ Numerical example

8
Historical Background

● Van Der Waals

● Cahn-Hilliard

● Landau-Ginzburg

9
Before Phase Field Models

10
Dendrite Growth Using Phase Field Models

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Phase-Field Models at Penn State:

→ Dr. Long-Qing Chen

● Professor of Material Science and Engineering

● Research area:

○ Phase-field methods and software development

○ Co-evolution of microstructures and properties

● Projects:

○ Phase-field modeling of dielectric degradation and breakdown

○ Phase-field Model of Microstructure Evolution in Ti-Alloys

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★ Introduction

★ Historical background

★ General principle

★ Governing equations

★ Hand-calculation example

★ Numerical example

13
 General Principles

Phase Field Variables Diffuse Interface Free Energy- Double Well

0.8

0.6
p(φ)

0.4

0.2

0
0 0.5 1
φ 14
 The phase field variable φ represents a state that a
system can evolve towards

Vapor φ=0
Commonly:
0≤ φ ≤ 1
or
-1 ≤ φ ≤ 1

e.g. phase, spin, crystal lattice,

composition
Liquid φ=1
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 The phase field variables φ provide a tool to
interpolate between the parameters of two phases

For parameters such as heat capacity, 1

conductivity, etc.
0.8
Allows us to perform Multiphysics
problems with interfaces 0.6

p(φ)
0.4

0.2

0
Common interpolation function:
0 0.5 1
𝑝 𝜙 = 𝜙3 6𝜙 2 − 15𝜙 + 10 φ

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 Diffuse Interface- No tracking required!

Sharp Boundary Diffuse Boundary

●
●

Discontinuous properties between the interface
Location of interface is part of the unknowns
●
●
Continuous properties across interface

Don’t need to track interface during solve

Moehlans et al. (2008)

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 Free Energy Double-Well
Minimization of free energy 0.08

𝐹 = 𝐹bulk + 𝐹int + 𝐹el + 𝐹fys +. . . 0.06

f(φ) / J m-3
0.04
Penalizes intermediate phases
2 𝑊
𝜖𝐶2 𝜖 𝜙
𝐹= 𝑓 𝜙, 𝑐, 𝑇 + |𝛻𝑐|2 + |𝛻𝜙|2 dV 0.02
2 2
𝑉
Penalizes sharp interface 0
-0.2 0 0.2 0.4 0.6 0.8 1 1.2

Interfacial gradient 𝜖𝜙 = 6𝜎 𝑙 φ

Double-Well height
𝜎 𝑓 𝜙 = 𝑊𝜙 2 1 − 𝜙 2
𝑊=3
𝑙 18
 Calphad: Thermodynamic Database for
Phase Diagrams/ Free Energy Functions

CALculation of PHAse Diagrams

Longer run times for more

quantitative solution

Commonly used in binary/ternary

alloy systems

Kobayashi (2003) 19
 Governing Equations

Allen- Cahn/
Cahn Hilliard
time-dependent Ginzburg-Landau

𝜕𝑐 δF 𝜕𝜙 δF
= 𝛻𝑀𝑐 𝛻 = −𝑀𝜙
𝜕𝑡 δ𝑐 𝜕𝑡 δ𝜙

Conserved variables Non-conserved variables

δF 𝜕𝑓
= − 𝜖𝜙 2 𝛻 2 𝜙
δ𝜙 𝜕𝜙 20
Hand Calculation Example: Allen Cahn 1D

Initially:

Phase α 1 2

Phase β 𝜙1 𝜙2

How does this develop over time?

𝜕𝜙 𝜕𝑓 𝜕 2𝜙
Allen- Cahn: = −𝑀𝜙 − 𝜖𝜙 2 2
𝜕𝑡 𝜕𝜙 𝜕𝑥
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Hand Calculation Example
2
1 𝜕𝜙 𝜕𝑓 𝜕 𝜙
Rearranged: + = 𝜖𝜙 2 2
𝑀𝜙 𝜕𝑡 𝜕𝜙 𝜕𝑥

Takes the Form: *No Flux

Substitute Shape Functions:

.
2
𝑆𝐴𝐿 1 0 𝜙1 𝑆𝐴𝐿 1 0 𝜕𝑓 𝜕𝜙1 𝜖𝜙 𝐴 1 −1 𝜙1
. + + =0
2𝑀𝜙 0 1 𝜙2 2 0 1 𝜕𝑓 𝜕𝜙2 𝐿 −1 1 𝜙2
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We use semi-implicit time stepping
.
2
𝑆𝐴𝐿 1 0 𝜙1 𝑆𝐴𝐿 1 0 𝜕𝑓 𝜕𝜙1 𝜖𝜙 𝐴 1 −1 𝜙1
. + + =0
2𝑀𝜙 0 1 𝜙2 2 0 1 𝜕𝑓 𝜕𝜙2 𝐿 −1 1 𝜙2

𝜕𝑓 𝜕𝜙 term is too costly to calculate at t+1, so we use it’s historic value

.𝜙1𝑡+1 − 𝜙1𝑡
Substitute with: 𝜙1 =
Δt

2
𝑆𝐴𝐿 1 0 𝜙1𝑡+1 − 𝜙1𝑡 𝑆𝐴𝐿 1 0 𝜕𝑓 𝜕𝜙1 𝑡 𝜖𝜙 𝐴 1 −1 𝜙1𝑡+1
+ + =0
2𝑀𝜙 Δt 0 1 𝜙2𝑡+1 − 𝜙2𝑡 2 0 1 𝜕𝑓 𝜕𝜙2 𝑡 𝐿 −1 1 𝜙2𝑡+1

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One last rearrangement:
𝑆𝐴𝐿 1 0 𝜙1𝑡+1 − 𝜙1𝑡 𝜖𝜙 2 𝐴 1 −1 𝜙1𝑡+1 𝑆𝐴𝐿 1 0 𝜕𝑓 𝜕𝜙1 𝑡
+ + =0
2𝑀𝜙 Δt 0 1 𝜙2𝑡+1 − 𝜙2𝑡 𝐿 −1 1 𝜙2𝑡+1 2 0 1 𝜕𝑓 𝜕𝜙2 𝑡
C1 C2 C3

1 0 𝜙1𝑡+1 1 −1 𝜙1𝑡+1 1 0 𝜙1𝑡 1 0 𝜕𝑓 𝜕𝜙1 𝑡

C1 𝑡+1 + C2 −1 𝑡+1 = C1 0 𝑡 − C3 0
0 1 𝜙2 1 𝜙2 1 𝜙2 1 𝜕𝑓 𝜕𝜙2 𝑡

C1𝜙1𝑡 + C2𝜙2𝑡+1 − C3 𝜕𝑓 𝜕𝜙1 𝑡

𝜙1𝑡+1 =
C1 + C2
𝑆𝑦𝑠𝑡𝑒𝑚 𝑜𝑓 2 𝑒𝑞𝑢𝑎𝑡𝑖𝑜𝑛𝑠
C1𝜙2𝑡 + C2𝜙1𝑡+1 − C3 𝜕𝑓 𝜕𝜙2 𝑡
𝜙2𝑡+1 =
C1 + C2 24
Time Stepping in MS Excel

25
Numerical Example: COMSOL

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 COMSOL Example: Grain Growth

Random starting grid,

Average 𝜙 = 0.5 (equal parts phase A and phase B)

Surface Tension = 1 mN/m Surface Tension =100 mN/m Surface Tension =1 N/m

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Dendrite growth:
Allen Cahn +Heat Equation w/ Latent heat of solidification

Takaki (2014) 28
Wetting Phenomena on rough surfaces

• Prescribe droplet volume

• Add appropriate free energy terms

Turco et al. (2008) 29

 Cahn-Hilliard+ Navier Stokes: 3-Phase Flow

Air bubble crossing water-oil interface

A
● bubble radius increases for each case

C
B

Boyer et al. (2010)

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 Snowflake growth 

● Two-phases (ice, vapor)

● Two coupled non-conserved

phase field equations

Demange et al. (2017)

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Thank you!
Do you have any question?

32
References
S. B. Biner, Programming Phase-Field Modeling. Cham: Springer International Publishing,
2017.
W. J. Boettinger, J. A. Warren, C. Beckermann, and A. Karma, “Phase-Field Simulation of
Solidification,” Annu. Rev. Mater. Res., vol. 32, pp. 163–194, 2002.
F. Boyer, C. Lapuearta, S. Minjeaud, and B. Piar, “Cahn-Hilliard/Navier-Stokes Model for the
Simulation of Three-Phase Flows,” Transp. Porous Media, vol. 82, pp. 463–483, 2010.
G. Demange, H. Zapolsky, R. Patte, and M. Brunel, “A phase field model for snow crystal
growth in three dimensions,” npj Comput. Mater., pp. 3–15, 2017.
H. Kobayashi, M. Ode, S. G. Kim, W. T. Kim, and T. Suzuki, “Phase-field model for
solidification of ternary alloys coupled with thermodynamic database,” Scr. Mater., vol.
48, pp. 689–694, 2003.
N. Moelans, B. Blanpain, and P. Wollants, “An introduction to phase-field modeling of
microstructure evolution,” Calphad, vol. 32, no. 2, pp. 268–294, 2008.
T. Takaki, “Phase-field Modeling and Simulations of Dendrite Growth,” ISIJ Int., vol. 54, no. 2,
pp. 437–444, 2014.
A. Turco, F. Alouges, and A. DeSimone, “Wetting on rough surfaces and contact angle
hysteresis: numerical experiments based on a phase field model,” ESAIM Math. Model.
Numer. Anal., vol. 43, pp. 1027–1044, 2009. 33