Chapter 2

Crystal Structure and Noncrystalline

Structure
 Learning objectives
• Describe what crystalline and noncrystalline materials are
• Draw unit cells for face-centered cubic (FCC), body-centered
cubic (BCC) and hexagonal close-packed (HCP) crystal
structures
• Derive the relationships between unit cell edge length and
atomic radius for FCC and BCC crystal structures
• Compute the densities for metals having FCC and BCC
structures
• Write the designation for atom position, direction indices and
Miller indices for cubic crystals
• Classify various types of crystalline imperfections (point
defect, linear defect and planar defect)
 Crystalline and Amorphous Structure

• Most of engineering materials are crystalline –

atoms are arranged in a regular and repeating
manner
• Metals are crystalline
• Minerals such as celestite (SrSo4), amethyst
(SiO2), alloys and some ceramic materials are
also crystalline
• Amorphous – without form, or non-crystalline
such as polymers, glasses and some metals
 Simple cubic (SC)
• Rare due to poor packing (only Po has this structure)
 Face-centered cubic (FCC)

Atomic-site unit cell Hard-sphere unit cell Isolated unit cell

 Face-centered cubic (FCC)

Relationship between the Typical metals: -Fe, Al, Ni,

Cu, Ag, Pt, Au
lattice constant, a, and
the atomic radius, R.
 Body-centered cubic (BCC)

Atomic-site unit cell Hard-sphere unit cell Isolated unit cell

 Body-centered cubic (BCC)

Relationship between the Typical metals: -Fe, V, Cr,

lattice constant, a, and the Mo, W
atomic radius, R.
 Hexagonal close-packed (HCP)

Atomic-site unit cell Hard-sphere unit cell Isolated unit cell

Relationship between edge length and atomic radius : a = 2R

Typical metals: Be, Mg, -Ti, Zn, Zr
 Atoms/unit cell
SC BCC FCC

a
R=0.5a
R
a a

Unit cell contains: Unit cell c ontains: Unit cell c ontains:

8 Corners x 1/8 1 + 8 x 1/8 6 x 1/2 + 8 x 1/8
= 1 atom/unit cell = 4 atoms/unit cell
= 2 atoms/unit cell
 Metals’ density
1. Copper is an fcc metal with an atomic radius
of 0.128 nm. Calculate the density of copper.
Atomic mass of copper is 63.55 g/mol.
2. Tungsten is a bcc metal with an atomic
radius of 0.137 nm. Calculate the density of
tungsten. Atomic mass of tungsten is 183.85
g/mol
 Atomic packing factor (APF)
 fraction of unit-cell volume occupied by
atoms

Volume of atoms in unit cell*

APF =
Volume of unit cell
*assume hard spheres

Calculate the APF for the BCC and FCC unit cell,
assuming the atoms to be hard spheres.

5
 Theoretical Density, 
Density =  =
Mass of Atoms in Unit Cell
Total Volume of Unit Cell
nA
 =
VC NA

where n = number of atoms/unit cell

A = atomic weight
VC = Volume of unit cell = a3 for cubic
NA = Avogadro’s number
= 6.022 x 1023 atoms/mol

13
Space lattice and unit cell

 Crystalline structure – regular

and repeating
 Unit cell – structural unit that
is repeated by translation in
forming a crystalline structure
 Lattice constants – length of a
unit cell edge and/or angle
between crystallographic
axes
 Seven Crystal
Systems
• Unique unit cell
shapes that can be
stacked together to
fill 3-D space
 14 Bravais Lattices

Lattice points – theoretical points arranged periodically in 3-D space

Lattice positions

Atom positions in a
BCC unit cell
• Directions in the unit cells: Miller indices is a notation system
in crystallography for planes and directions in crystal
• Shorthand notation
• 1. determine the coordinates of two points
• 2. subtract the coordinates of the tail from the head
• 3. Clear fraction and reduce the results to lowest integers
• 4. Enclose the number in a brackets [ ]. If negative sign is
produced, represent the negative sign with a bar over the
number
Lattice direction
 Lattice planes – Miller indices

 1. Identify the points at which the plane intercepts

 2. Take receprocal of these inetercepts
 3. Clear fractions
 4. Enclose the number in a brackets , no comma [ ]. If negative sign is
produced, represent the negative sign with a bar over the number
http://www.doitpoms.ac.uk/tlplib/miller_indices/bracket.php
 Crystallographic Planes
z

example a b c c
1. Intercepts 1 1 
2. Reciprocals 1/1 1/1 1/
1 1 0
y
3. Reduction 1 1 0
a b
4. Miller Indices (110) x
z
example a b c
1. Intercepts 1/2   c
2. Reciprocals 1/½ 1/ 1/
2 0 0
3. Reduction 2 0 0 y
4. Miller Indices (100) a b

x
21
 Crystallographic Planes
z

example a b c
c
1. Intercepts 1/2 1 3/4 
2. Reciprocals 1/½ 1/1 1/¾
2 1 4/3  y
 b
3. Reduction 6 3 4 a

x
4. Miller Indices (634)

Family of Planes {hkl}

Ex: {100} = (100), (010), (001), (100), (010), (001)

22
 Single crystal : A material formed by the growth of a crystal nucleus without
secondary nucleation or impingement on other crystals; a regular three-dimensional
structure extends throughout the material

Polycrystalline materials are solids that are composed of many crystallites of varying
size and orientation. The variation in direction can be random (called random texture)
or directed, possibly due to growth and processing conditions.

Anisotropy: Is the property being directionally dependent

Modulus of Iron:
[100]= 125 MPa
[110]= 210 Mpa
[111]= 272 MPa

Isotropic: Substances in which measured properties are independent of direction.

Example; Tungsten , modulus is 384 in all direction [100], [110], [111].
 X-Rays to Determine Crystal Structure
de
te
• Incoming X-rays diffract from crystal planes. ct
or

”
“1
in -ray
co s
ys
X reflections must

m
ra be in phase for
X-
in

”
“2
g
a detectable signal

“1
ng
”
extra
go
i 
“2
Adapted from Fig. 3.37,
distance t
 
”
travelled ou Callister & Rethwisch 3e.
by wave “2” spacing
d between
planes

Measurement of X-ray
n
critical angle, c, intensity d
(from 2 sin c
allows computation of
detector)
planar spacing, d.

http://www.doitpoms.ac.uk/tlplib/xray-diffraction/index.php
c
25
 X-Ray Diffraction
z
Pattern
z

z c
c
c
(110) y
y a b
Intensity (relative)

y a b
a x
b x (211)
x

(200)

Diffraction angle 2
Diffraction pattern for polycrystalline -iron (BCC)
Adapted from Fig. 3.20, Callister 5e.

26
 Types of Imperfections
• Vacancy atoms
• Interstitial atoms Point defects
• Substitutional atoms

• Dislocations Line defects

• Grain Boundaries Area defects

27
 Point Defects in Metals
• Vacancies:
-vacant atomic sites in a structure which is produced when an
atom is missing from a normal sites.
-Produced at high temperature or by radiation damage
-At room temp few vacancies are present, but this number
increases exponentially as we increase temp.
nv-=n exp (-Q/RT)
nv is the number of vacancies per m3
n is the number of lattice points per m3
Q is the energy required to produce vacancy
R is gas constant and T temp (K)

Vacancy
distortion
of planes
28
 Interstitial defects is produced when an extra atom is
inserted into the lattice structure.
-Present as impurities
-Once introduced, the number of interstitial atom in the
structure remains the same even the temperature is
changed.

self-
interstitial
distortion
of planes

Fig. 5.11, Callister & Rethwisch 3e.

29
 Point Defects in Polymers
 Defects due in part to chain packing errors and impurities such as
chain ends and side chains
Adapted from Fig. 5.7,
Callister & Rethwisch 3e.

Adapted from Fig. 5.7,

Callister & Rethwisch 3e.

31
 Line Defects (Dislocations)
– Are one-dimensional defects around which atoms are misaligned
– Produced during solidification or deformation
• Edge dislocation:
– extra half-plane of atoms inserted in a crystal structure
• Screw dislocation:
– spiral planar ramp resulting from shear deformation

32
 Edge Dislocation

Fig. 5.8, Callister & Rethwisch 3e.

33
 Edge, Screw, and Mixed Dislocations
Mixed

Edge

Screw
Adapted from Fig. 5.10, Callister & Rethwisch 3e.

34
 Significance of dislocations
• Slip: The process by which a dislocation moves
and cause a material to deform is called slip
• Higher the number of slip system easy to
material deform.
• Dislocation move to the closed pack direction
• There are certain no of slip system for crystal:
• FCC=12
• BCC=48
• HCP=3 or higher (depend on temperature), that’s
some materials shows DBTT (ductile brittle transition
temperature)
 Surface defects:
Grain boundaries- boundary between two grain having different
crystallographic orientation
-small grain gives higher strength
Twin boundary produces during annealing