Chapter 3: Fundamentals of Crystallography

ISSUES TO ADDRESS...
What is the difference in atomic arrangement
between crystalline and noncrystalline 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
 Point Coordinates
z
111 Point coordinates for unit cell
c center are
a/2, b/2, c/2

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 - 5
 Crystallographic Directions
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 - 6
 Crystallographic Directions
z pt. 2
Example 2:
head
pt. 1 x1 = a, y1 = b/2, z1 = 0
pt. 2 x2 = -a, y2 = b, z2 = c

y
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 - 7
VMSE Screenshot [101] Direction

Chapter 3 - 8
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 placing tail at
origin and stepping off these
projections to locate the head

Chapter 3 - 9
Drawing HCP Crystallographic Directions (ii)
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
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

Chapter 3 - 10
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
enclose in brackets [uvtw]
Chapter 3 - 11
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 - 12
 Crystallographic Planes

Adapted from Fig. 3.7, Callister

& Rethwisch 9e.

Chapter 3 - 13
 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)

Chapter 3 - 14
 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/ 1/ 1/
2 0 0
3. Reduction 2 0 0
y
4. Miller Indices (100) a b
x
Chapter 3 - 15
 Crystallographic Planes
z
example a b c c
1. Intercepts 1/2 1 3/4
2. Reciprocals 1/ 1/1 1/
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 - 16
VMSE Screenshot Crystallographic Planes

Additional practice on indexing crystallographic planes

Chapter 3 - 17
 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 - 18
 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.

Chapter 3 - 19
 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 - 20
 ANNOUNCEMENTS
Reading:

Core Problems:

Self-help Problems:

Chapter 3 - 21