MECN 4305– Materials Engineering

Prof. Eduardo Lay

Crystal Systems
WHY?

2
 Crystals as Building Blocks
• Some engineering applications require single crystals:
-- diamond single -- turbine blades
crystals for abrasives Fig. 9.40(c), Callister &
Rethwisch 4e. (Fig. 9.40(c)
(Courtesy Martin Deakins,
courtesy of Pratt and
GE Superabrasives,
Whitney).
Worthington, OH. Used with
permission.)

• Properties of crystalline materials

often related to crystal structure.
-- Ex: Quartz fractures more easily

along some crystal planes than

others. (Courtesy P.M. Anderson)
 Polycrystals Anisotropic
• Most engineering materials are polycrystals.

Adapted from Fig. K,

color inset pages of
Callister 5e.
(Fig. K is courtesy of
Paul E. Danielson,
Teledyne Wah Chang
Albany)
1 mm

• Nb-Hf-W plate with an electron beam weld. Isotropic

• Each "grain" is a single crystal.
• If grains are randomly oriented,
overall component properties are not directional.
• Grain sizes typ. range from 1 nm to 2 cm
(i.e., from a few to millions of atomic layers).
 Single vs Polycrystals
• Single Crystals E (diagonal) = 273 GPa
Data from Table 3.7,
-Properties vary with Callister & Rethwisch
4e. (Source of data is
direction: anisotropic. R.W. Hertzberg,
Deformation and
-Example: the modulus Fracture Mechanics of
Engineering Materials,
of elasticity (E) in BCC iron: 3rd ed., John Wiley and
Sons, 1989.)

E (edge) = 125 GPa

• Polycrystals
-Properties may/may not 200 mm Adapted from Fig.
5.19(b), Callister &
vary with direction. Rethwisch 4e.
(Fig. 5.19(b) is courtesy
-If grains are randomly of L.C. Smith and C.
Brady, the National
oriented: isotropic. Bureau of Standards,
Washington, DC [now
(Epoly iron = 210 GPa) the National Institute of
-If grains are textured, Standards and
Technology,
anisotropic. Gaithersburg, MD].)
 Polymorphism
• Two or more distinct crystal structures for the same
material (allotropy/polymorphism)
iron system
titanium
liquid
, -Ti
1538ºC
carbon BCC -Fe
diamond, graphite 1394ºC
FCC -Fe
912ºC
BCC -Fe
 Crystal Systems
Unit cell: smallest repetitive volume which
contains the complete lattice pattern of a crystal.

7 crystal systems

14 crystal lattices

a, b, and c are the lattice constants

 Point Coordinates
z
111 Point coordinates for unit cell
c center are
a/2, b/2, c/2 ½½½

000
y
a b
Point coordinates for unit cell
x corner are 111
z 2c

Translation: integer multiple of

lattice constants  identical
b y position in another unit cell

b
 Crystallographic Directions
z Algorithm
1. Vector repositioned (if necessary) to pass
through origin.
2. Read off projections in terms of
unit cell dimensions a, b, and c
y 3. Adjust to smallest integer values
4. Enclose in square brackets, no commas

x [uvw]

ex: 1, 0, ½ => 2, 0, 1 => [ 201 ]

-1, 1, 1 => [ 111 ] where overbar represents a
negative index
families of directions <uvw>
VMSE Screenshot – [101] Direction
 Linear Density
Number of atoms
• Linear Density of Atoms  LD =
Unit length of direction vector

[110]
ex: linear density of Al in [110]
direction
a = 0.405 nm

# atoms
a 2
LD = = 3.5 nm -1
length 2a
Drawing HCP Crystallographic Directions (i)

Algorithm (Miller-Bravais coordinates)

1. Remove brackets
2. Divide by largest integer so all values

are ≤ 1
3. Multiply terms by appropriate unit cell

dimension a (for a1, a2, and a3 axes)

or c (for z-axis) to produce
projections
4. Construct vector by stepping off
these projections
Drawing HCP Crystallographic Directions (ii)
• Draw the direction in a hexagonal unit cell.
Algorithm a1 a2 a3 z
1. Remove brackets -1 -2 1 3

[1213] 2. Divide by 3
s

3. Projections

4. Construct Vector
start at point o
proceed –a/3 units along a1 axis to point p
p –2a/3 units parallel to a2 axis to point q
r q a/3 units parallel to a3 axis to point r
c units parallel to z axis to point s

[1213] direction represented by vector from point o to point s

Determination of HCP Crystallographic Directions (ii)

Algorithm
1. Vector repositioned (if necessary) to pass
through origin.
2. Read off projections in terms of three-
axis (a1, a2, and z) unit cell dimensions
a and c
3. Adjust to smallest integer values
4. Enclose in square brackets, no commas,
for three-axis coordinates
5. Convert to four-axis Miller-Bravais lattice
coordinates using equations below:

6. Adjust to smallest integer values and

enclose in brackets [uvtw]
Determination of HCP Crystallographic Directions (ii)
Determine indices for green vector
Example a1 a2 z
1. Reposition not needed
2. Projections a a 0c
1 1 0
3. Reduction 1 1 0
4. Brackets [110]
5. Convert to 4-axis parameters

6. Reduction & Brackets

1/3, 1/3, -2/3, 0 => 1, 1, -2, 0 => [ 1120 ]

Crystallographic Planes
 Crystallographic Planes
• Miller Indices: Reciprocals of the (three) axial
intercepts for a plane, cleared of fractions &
common multiples. All parallel planes have
same Miller indices.

• Algorithm
1. Read off intercepts of plane with axes in
terms of a, b, c
2. Take reciprocals of intercepts
3. Reduce to smallest integer values
4. Enclose in parentheses, no
commas i.e., (hkl)
 Crystallographic Planes
z
example a b c
1. Intercepts 1 1  c
2. Reciprocals 1/1 1/1 1/
1 1 0
3. Reduction 1 1 0 y
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 (200) a b
x
 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
3. Reduction 6 3 4 a b

4. Miller Indices (634) x

Family of Planes {hkl}

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

VMSE Screenshot – Crystallographic Planes

Additional practice on indexing crystallographic planes

 Crystallographic Planes (HCP)
• In hexagonal unit cells the same idea is used
z

example a1 a2 a3 c
1. Intercepts 1  -1 1
2. Reciprocals 1 1/ -1 1
1 0 -1 1 a2

3. Reduction 1 0 -1 1
a3

4. Miller-Bravais Indices (1011) a1

 Crystallographic Planes
• We want to examine the atomic packing of
crystallographic planes
• Iron foil can be used as a catalyst. The
atomic packing of the exposed planes is
important.
a) Draw (100) and (111) crystallographic planes
for Fe.
b) Calculate the planar density for each of these
planes.
 Planar Density of (100) Iron
Solution: At T < 912C iron has the BCC structure.
2D repeat unit

(100) 4 3
a= R
3

Adapted from Fig. 3.2(c), Callister & Rethwisch 4e. Radius of iron R = 0.1241 nm
atoms
2D repeat unit 1
1 atoms atoms
Planar Density = = 2 = 12.1 = 1.2 x 10 19

area a2 4 3 nm 2
m2
R
2D repeat unit 3
 Planar Density of (111) Iron
Solution (cont): (111) plane 1 atom in plane/ unit surface cell

2a atoms in plane
atoms above plane

nit
atoms below plane

u
eat
ep
3
h= a
r
2D 2
2
æ4 3 ö 16 3 2
area = 2 ah = 3 a = 3 çç
2
R ÷÷ = R
atoms è 3 ø 3
2D repeat unit 1
atoms = atoms
Planar Density = = 7.0 0.70 x 1019
area 16 3 2
nm 2
m2
R
2D repeat unit 3
VMSE Screenshot – Atomic Packing –
(111) Plane for BCC
 X-Ray Diffraction

• Diffraction gratings must have spacings comparable to

the wavelength of diffracted radiation.
• Can’t resolve spacings  
• Spacing is the distance between parallel planes of
atoms.
30
 X-Rays to Determine Crystal Structure
• Incoming X-rays diffract from crystal
d planes. et
ec
to

”
r

“1
in -ra
co ys
X
y s reflections must
-ra
m
be in phase for
in

”
“2
X
g
a detectable signal

“1
ng
”
extra
o i l
“2
distance tg Adapted from Fig. 3.38,
q u q
”
o Callister & Rethwisch 4e.
travelled
by wave “2” spacing
d between
planes

Measurement of
critical angle, qc,
allows computation of
planar spacing, d.
 X-Ray Diffraction Pattern
z z z
c c c

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

x x x (211)

(200)

Diffraction angle 2q

Diffraction pattern for polycrystalline a-iron (BCC)

Adapted from Fig. 3.40, Callister 4e.
 SUMMARY
• Atoms may assemble into crystalline or amorphous structures.
• Common metallic crystal structures are FCC, BCC, and HCP.
Coordination number and atomic packing factor are the same
for both FCC and HCP crystal structures.
• We can predict the density of a material, provided we know the
atomic weight, atomic radius, and crystal geometry (e.g., FCC,
BCC, HCP).
• Interatomic bonding in ceramics is ionic and/or covalent.
• Ceramic crystal structures are based on:
-- maintaining charge neutrality
-- cation-anion radii ratios.
• Crystallographic points, directions and planes are specified in
terms of indexing schemes. Crystallographic directions and
planes are related to atomic linear densities and planar densities.
 SUMMARY

• Materials can be single crystals or polycrystalline.

Material properties generally vary with single crystal
orientation (i.e., they are anisotropic), but are generally
non-directional (i.e., they are isotropic) in polycrystals
with randomly oriented grains.
• Some materials can have more than one crystal
structure. This is referred to as polymorphism (or
allotropy).
• X-ray diffraction is used for crystal structure and
interplanar spacing determinations.