Chapter 3

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 (SrSo
4
),
amethyst (SiO
2
), alloys and some ceramic
materials are also crystalline
Amorphous without form, or non-
crystalline such as polymers, glasses and
some metals
Rare due to poor packing (only Po has this structure)
Simple cubic (SC)
Face-centered cubic (FCC)
Isolated unit cell Hard-sphere unit cell Atomic-site unit cell
Face-centered cubic (FCC)
Relationship between the
lattice constant, a, and
the atomic radius, R.
Typical metals: -Fe, Al, Ni,
Cu, Ag, Pt, Au
Body-centered cubic (BCC)
Isolated unit cell Hard-sphere unit cell Atomic-site unit cell
Body-centered cubic (BCC)
Relationship between the
lattice constant, a, and the
atomic radius, R.
Typical metals: -Fe, V, Cr,
Mo, W
Hexagonal close-packed (HCP)
Relationship between edge length and atomic radius : a = 2R
Typical metals: Be, Mg, -Ti, Zn, Zr
Isolated unit cell Hard-sphere unit cell Atomic-site unit cell
R
Atoms/unit cell
Unit cell c ontains:
6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
Unit cell c ontains:
1 + 8 x 1/8
= 2 atoms/unit cell
SC
BCC FCC

Unit cell contains:
8 Corners x 1/8
= 1 atom/unit cell
a
R=0.5a
a
a
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
5
Atomic packing factor (APF)
fraction of unit-cell volume occupied by
atoms
Calculate the APF for the BCC and FCC unit cell,
assuming the atoms to be hard spheres.
13
Theoretical Density, r
where n = number of atoms/unit cell
A = atomic weight
V
C
= Volume of unit cell = a
3
for cubic
N
A
= Avogadros number
= 6.022 x 10
23
atoms/mol
Density = r =
V
C
N
A
n A
r =
Cell Unit of Volume Total
Cell Unit in Atoms of Mass
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
21
Crystallographic Planes
z
x
y
a b
c
4. Miller Indices (110)
example a b c
z
x
y
a b
c
4. Miller Indices (100)
1. Intercepts 1 1
2. Reciprocals
1/1 1/1 1/
1 1 0
3. Reduction 1 1 0
1. Intercepts 1/2
2. Reciprocals 1/ 1/ 1/
2 0 0
3. Reduction 2 0 0
example a b c
22
Crystallographic Planes
z
x
y
a b
c

4. Miller Indices (634)
example
1. Intercepts 1/2 1 3/4
a b c
2. Reciprocals
1/ 1/1 1/
2 1 4/3
3. Reduction 6 3 4
(001) (010),
Family of Planes {hkl}
(100), (010), (001), Ex: {100} = (100),
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].

25
X-Rays to Determine Crystal Structure
X-ray
intensity
(from
detector)
q
q
c
d =
n l
2 sin q
c
Measurement of
critical angle, q
c
,
allows computation of
planar spacing, d.
Incoming X-rays diffract from crystal planes.
Adapted from Fig. 3.37,
Callister & Rethwisch 3e.
reflections must
be in phase for
a detectable signal
spacing
between
planes
d
q
l
q
extra
distance
travelled
by wave 2
26
X-Ray Diffraction Pattern
Adapted from Fig. 3.20, Callister 5e.
(110)
(200)
(211)
z
x
y
a
b
c
Diffraction angle 2q
Diffraction pattern for polycrystalline -iron (BCC)
I
n
t
e
n
s
i
t
y

(
r
e
l
a
t
i
v
e
)

z
x
y
a
b
c
z
x
y
a
b
c
27
Vacancy atoms
Interstitial atoms
Substitutional atoms
Point defects
Types of Imperfections
Dislocations
Line defects
Grain Boundaries
Area defects
28
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.
n
v
-=n exp (-Q/RT)
n
v
is the number of vacancies per m
3
n is the number of lattice points per m
3

Q is the energy required to produce vacancy
R is gas constant and T temp (K)


Point Defects in Metals
Vacancy
distortion
of planes
29
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.
Fig. 5.11, Callister & Rethwisch 3e.
self-
interstitial
distortion
of planes

31
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.
32

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
33
Fig. 5.8, Callister & Rethwisch 3e.
Edge Dislocation
34
Edge, Screw, and Mixed
Dislocations
Adapted from Fig. 5.10, Callister & Rethwisch 3e.
Edge
Screw
Mixed
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),
thats 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