Chapter 1

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
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)

Typical metals: γ -Fe, Al, Ni,

Relationship between the 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: α -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, α -Ti, Zn, Zr
 Atoms/unit cell
BCC FCC
SC

a
R=0.5a
R
a a

Unit cell contains: Unit cell contains: Unit cell contains:

8 Corners x 1/8 1 + 8 x 1/8 6 x 1/2 + 8 x 1/8
= 1 atom/unit cell =2 atoms/unit cell =4 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, ρ
Density = ρ =
Mass of Atoms in Unit Cell
Total Volume of Unit Cell
nA
ρ =
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
Crystallographic
example a b
Planes
c
z

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

21
Crystallographic Planesz
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
HOME WORK FOR VLNV-MECH

What are the

Miller indices of
the cubic
crystallographic
planes shown?
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 Crystalde Structure
ec t
• Incoming X-rays diffract from crystal planes. t or

”
“1
in -ra
co ys
X
y s reflections must

m
-ra be in phase for
in

”
“2
X
g
a detectable signal

“1
g

”
extra
oi
n λ
“2
g Adapted from Fig. 3.37,
distance
θ ut θ
”
o Callister & Rethwisch 3e.
travelled
by wave “2” spacing
d between
planes

Measurement of X-ray
nλ
critical angle, θ c, intensity d=
(from 2 sinθ c
allows computation of
detector)
planar spacing, d.
θ
θc
26
 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 2θ
Diffraction pattern for polycrystalline α -iron (BCC)
Adapted from Fig. 3.20, Callister 5e.

27
Assignment for VLNV Mech
1. Drawdirection vector in unit cubes for the
following cubic directions
(a) [111], (b) [110], (c)[121], (d)[113]
2. Drawin unit cubes the crystal planes that
have the following Miller indices
(a) (111), (b) (321), (c)(121), (d)(331)
(e) (302), (f) (014), (g)(342)
3. Determine the expected diffraction angle for the first-order reflection
from the (310) set of planes for BCC chromium when monochromatic
radiation of wavelength 0.0757 nm is used.

4. Using the data for α-iron in Table 3.1, compute the interplanar
spacings for the (111) and (211) sets of planes.

5. The metal niobium has a BCC crystal structure. If the angle of

diffraction for the (211) set of planes occurs at 75.99° (first-order
reflection) when monochromatic x-radiation having a wavelength of
0.1659 nm isused, compute (a) the interplanar spacing for this set of
planes, and (b) the atomic radius for the niobium atom.