Chapter 3: Fundamentals of Crystallography

ISSUES TO ADDRESS...
• What is the difference in atomic arrangement
between crystalline and non-crystalline solids?

• How are crystallographic directions and planes

named?

• Under what circumstances does a material

property vary with the measurement direction?

Chapter 3 - 1
 Energy and Packing
• Non dense, random packing Energy

typical neighbor
bond length

typical neighbor r
bond energy

• Dense, ordered packing Energy

typical neighbor
bond length

typical neighbor r
bond energy

Dense, ordered packed structures tend to have

lower energies.
Chapter 3 - 2
 Materials and Packing
Crystalline materials...
• atoms pack in periodic, 3D arrays
• typical of: -metals
-many ceramics
-some polymers crystalline SiO2
Adapted from Fig. 3.11(a),
Callister & Rethwisch 9e.

Si Oxygen
Noncrystalline materials...
• atoms have no periodic packing
• occurs for: -complex structures
-rapid cooling
"Amorphous" = Noncrystalline noncrystalline SiO2
Adapted from Fig. 3.11(b),
Callister & Rethwisch 9e.

Chapter 3 - 3
 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

Chapter 3 - 4
Crystal Structure

Chapter 3 - 5
 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

Chapter 3 - 6
1

3
4 Chapter 3 - 7
5

Chapter 3 - 8
 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
Chapter 3 - 9
Point Coordinates

Chapter 3 - 10
Point Coordinates

Chapter 3 - 11
Crystallographic Directions

When we draw directions, the rule is:

Don’t Remove the Pen

Chapter 3 - 12
 Crystallographic Directions
When we extract the directions indices:
Algorithm
z 1. Determine coordinates of vector tail, pt. 1:
x1, y1, & z1; and vector head, pt. 2: x2, y2, & z2.
2. Tail point coordinates subtracted from head
point coordinates.
pt. 2
3. Normalize coordinate differences in terms
pt. 1: of lattice parameters a, b, and c:
head y
tail

x
4. Adjust to smallest integer values
5. Enclose in square brackets, no commas
ex:
pt. 1 x1 = 0, y1 = 0, z1 = 0 [uvw]
pt. 2 x2 = a, y2 = 0, z2 = c/2
=> 1, 0, 1/2 => 2, 0, 1
=> [ 201 ]
Chapter 3 - 13
 Crystallographic Directions
Lines between two Points (Vector)
z pt. 2
Example 2:
head
pt. 2 x2 = -a, y2 = b, z2 = c

pt. 1 x1 = a, y1 = b/2, z1 = 0

y Head - Tail
pt. 1:
x tail => -2, 1/2, 1

Multiplying by 2 to eliminate the fraction

-4, 1, 2 => [ 412 ] where the overbar represents a

negative index

families of directions <uvw>

Chapter 3 - 14
Crystallographic Directions

Chapter 3 - 15
VMSE Screenshot – [101] Direction

Chapter 3 - 16
 Crystallographic Planes

Adapted from Fig. 3.7, Callister

& Rethwisch 9e.

Chapter 3 - 17
 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 x, y, z
2. Take reciprocals of intercepts ‫مقلوب نقاط التقاطع‬
3. Reduce to smallest integer values.

4. Enclose in parentheses, no commas i.e., (hkl)

Chapter 3 - 18
 Crystallographic Planes
z
Example a b c
1 1 
c
1. Intercepts
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 (100) a b
x
Chapter 3 - 19
 Crystallographic Planes
z
Example a b c
1. Intercepts 1/2 1 3/4 c
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)

Chapter 3 - 20
VMSE Screenshot – Crystallographic Planes

Additional practice on indexing crystallographic planes

Chapter 3 - 21
 Directions and Planes
• Unique characteristic of cubic crystals is that planes
and directions having the same indices are
perpendicular to one another.

• Any two planes parallel to each other are equivalent

and have identical indices

Chapter 3 - 22
Drawing HCP Crystallographic Directions
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 placing tail at
origin and stepping off these
projections to locate the head
Chapter 3 - 23
 Drawing HCP Crystallographic Directions
• Draw the [1 2 13] direction in a hexagonal unit cell.
Algorithm a1 a2 a3 z
1. Remove brackets -1 -2 1 3
1 2 1
[1213] 2. Divide by 3 - - 1
s 3 3 3
1 2 1
3. Projections   1
3 3 3
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

Chapter 3 - 24
Determination of HCP Crystallographic Directions (ii)
Algorithm
1. Determine coordinates of vector tail, pt. 1:
x1, y1, & z1; and vector head, pt. 2: x2, y2, & z2. in
terms of three axis (a1, a2, and z)
2. Tail point coordinates subtracted from head point
coordinates and normalized by 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:
1 1
u  (2u  v) v = (2v ¢ - u¢)
3 3
t = -(u +v) w = w¢
6. Adjust to smallest integer values and
Chapter 3 - 25
enclose in brackets [uvtw]
Determination of HCP Crystallographic Directions (ii)
Determine indices for green vector
Example a1 a2 z
1. Tail location 0 0 0
Head location a a 0c
2. Normalized 1 1 0
3. Reduction 1 1 0
4. Brackets [110]
5.
Convert to 4-axis parameters
1 1 1 1
u = [(2)(1) - (1)] = v = [(2)(1) - (1)] =
3 3 3 3
1 1 2
t = -( + ) = - w =0
3 3 3
6. Reduction & Brackets

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

Chapter 3 - 26
 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

Adapted from Fig. 3.8,

Callister & Rethwisch 9e.

Chapter 3 - 27
 Summary
• Atoms may assemble into crystalline or
amorphous structures.
• 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.
• 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.

Chapter 3 - 28
 ANNOUNCEMENTS
Reading:
Chapter 3 pages from 38 to 66

Study Group Homework:

Problems 3.30, 3.31, 3.39, 3.41, 3.49

Self-help Problems:
Go back to VMSE and practice the available
examples

Chapter 3 - 29