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?

Chapter 3 - 1
 Introduction
• Within this framework, concepts of crystallinity
and non-crystallinity are introduced
• The three common crystal structures found in
metals are then detailed, along with the scheme
by which crystallographic points, directions and
planes are expressed
• Single crystals, polycrystalline materials, and
non-crystalline materials are considered
• Another section briefly describes how crystal
structures are determined experimentally using x-
ray diffraction techniques

Chapter 3 - 2
 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 - 3
 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 - 4
 Materials and Packing (cont’d)

• When describing crystalline structures, atoms (or

ions) are thought of as solid spheres having well
defined diameters.
• This is termed the atomic hard-sphere model in which
spheres representing nearest-neighbour atoms touch
one another
• Sometimes, the term lattice is used in the context of
crystal structures
• Lattice means a three-dimensional array of points
coinciding with atom positions (or sphere centers)

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

• The unit cell is the basic structural unit or building block of

the crystal structure and defines the crystal structure by
Chapter 3 - 6
virtue of its geometry and atom positions within
 Point Coordinates

• Labelling conventions have been established in

which three numbers or indices are used to designate
point locations, directions, and planes
• The basis for determining index values is the unit cell,
with a right-handed coordinate system consisting of
three (x, y, and z) axes
• The position of any point located within a unit cell
may be specified in terms of its coordinates as
fractional multiples of the unit cell edge lengths

Chapter 3 - 7
 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 - 8
 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 - 9
 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 - 10
VMSE Screenshot – [101] Direction

Chapter 3 - 11
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 - 12
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 - 13
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 - 14
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 - 15
 Crystallographic Planes

Adapted from Fig. 3.7, Callister

& Rethwisch 9e.

Chapter 3 - 16
 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 - 17
 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 (100) a b
x
Chapter 3 - 18
 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)

Chapter 3 - 19
VMSE Screenshot – Crystallographic Planes

Additional practice on indexing crystallographic planes

Chapter 3 - 20
 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 - 21
 Crystallographic Planes
Draw (100) and (111) crystallographic planes for Fe.

Chapter 3 - 22
 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.

Chapter 3 - 23
 ANNOUNCEMENTS
Reading:

Core Problems:

Self-help Problems:

Chapter 3 - 24