Crystallographic Directions

Algorithm
z 1. Determine coordinates of the vector start
pt. 1: x1, y1, & z1; and the vector end, pt. 2: x2,
y 2, & z 2.
2. The start’s point coordinates subtracted
from end’s point coordinates.
3. Normalize coordinate differences in terms
y of lattice parameters a, b, and c:

x
4. Adjust to smallest integer values
5. Enclose in square brackets, no commas
[uvw]

Chapter 3 - 12
 Examples for Crystallographic
Directions
z Summary of algorithm:
1. Choose origin
2. End-start
3. Fractions to integers
y 4. Square brackets no commas

Chapter 3 - 13
 Crystallographic Directions
Summary of algorithm:
z 1. Choose origin
2. End-start
3. Fractions to integers
4. Square brackets no commas
y

Chapter 3 - 14
 Crystallographic Directions
Summary of algorithm:
z 1. Choose origin
2. End-start
3. Fractions to integers
4. Square brackets no commas
y

Chapter 3 - 15
 Examples for Crystallographic
Directions
Summary of algorithm:
y 1. Find intercepts if you have a
number larger than one
multiply everything with a
fraction so everything is in one
unit cell
Show [022] 2. Choose origin
3. Combine the dots
4. Clearly show the head and tail

Chapter 3 - 16
 Examples for Crystallographic
Directions
Summary of algorithm:
y 1. Find intercepts if you have a
number larger than one
multiply everything with a
fraction so everything is in one
unit cell
ത
Show [212] 2. Choose origin
3. Combine the dots
4. Clearly show the head and tail

Chapter 3 - 17
 For QEV
Direction 1 direction 2

Chapter 3 - 18
 Linear Density
Number of atoms
• Linear Density of Atoms  LD =
Unit length of direction vector
ex: linear density of Al in [110]
direction
a = 0.405 nm

a
Adapted from
Fig. 3.1(a),
Callister &
Rethwisch 9e.

Chapter 3 - 19
 Crystallographic Planes

Adapted from Fig. 3.11,

Callister & Rethwisch 9e.

Chapter 3 - 2
 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.

Chapter 3 - 3
 Crystallographic Planes
1. Select origin, determine axes
[Link] off intercepts of plane with axes in
z terms of a, b, c
3. Take reciprocals of intercepts –(this is the extra step that
c we do not have for the directions).
4. Reduce to smallest integer values
5. Enclose in parentheses, no
commas i.e., (hkl)
y ***If a plane passes through origin move the origin!
a b
x Raisins are
only for
pandas

Chapter 3 - 4
 Crystallographic Planes
1. Select origin, determine axes
z [Link] off intercepts of plane with axes in
terms of a, b, c
c 3. Take reciprocals of intercepts –(this is the extra step that
we do not have for the directions).
4. Reduce to smallest integer values
5. Enclose in parentheses, no
commas i.e., (hkl)
y ***If a plane passes through origin move the origin!
a b
x

Chapter 3 - 5
 Crystallographic Planes
z 1. Select origin, determine axes
[Link] off intercepts of plane with axes in
terms of a, b, c
c 3. Take reciprocals of intercepts –(this is the extra step that
we do not have for the directions).
4. Reduce to smallest integer values
5. Enclose in parentheses, no
y commas i.e., (hkl)
a b ***If a plane passes through origin move the origin!

Chapter 3 - 6
 Crystallographic Planes
example a b c z
1. Intercepts 1/2 1 3/4
2. Reciprocals 1/½ 1/1 1/¾ c
2 1 4/3
3. Reduction 6 3 4
y
4. Miller Indices (634) a b
x

In the cubic system planes having the same indices,

irrespective of order and sign are equivalent

A useful website:
[Link] Chapter 3 - 7
Crystallographic Planes
Algorithm
1. Select origin
2. Find intercepts
3. Reciprocal/inverse
4. Reduction

Chapter 3 - 8
Crystallographic Planes
Algorithm
1. Select origin
2. Find intercepts
3. Reciprocal/inverse
4. Reduction

Chapter 3 - 9
Crystallographic Planes
Algorithm
1. Select origin
2. Find intercepts
3. Reciprocal/inverse
4. Reduction

Chapter 3 - 10
Crystallographic Planes
Algorithm
1. Select origin
2. Find intercepts
3. Reciprocal/inverse
4. Reduction

Chapter 3 - 11
Crystallographic Planes

Chapter 3 - 12
Crystallographic planes

(111)

Chapter 3 - 13
Crystallographic planes

� 3)
(12

Chapter 3 - 14
Crystallographic planes

(102� )

Chapter 3 - 15
Chapter 3 - 16
 3/4b

In the cubic system planes having the same indices,

irrespective of order and sign are equivalent

Prof. Beckman’s direction and planes overview:

[Link]

Chapter 3 - 17
Match the planes and the indices
�
a) (111) �
b) (130) c) (011) d) (201) �
e) (321)
Plane 1 Plane 2 Plane 3 Plane 4

Plane 5 These are

from learning
modules in
WileyPlus and
you can reach
them :
Modules
Chapter
33.10
Resources
Chapter 3 - 18
 Crystallographic Planes
• We want to examine the atomic packing of
crystallographic planes

Chapter 3 - 2
 Linear Density
Number of atoms
• Linear Density of Atoms  LD =
Unit length of direction vector

a
Adapted from
Fig. 3.1(a),
Callister &
Rethwisch 9e.

Chapter 3 - 3
 Planar Density

a) Draw (100) and (111) crystallographic planes

for Fe.
b) Calculate the planar density for each of these planes.

Chapter 3 - 4
 Planar Density of (100) Iron
Solution: At T < 912 oC iron has the BCC structure.

These are
from learning
modules in
WileyPlus and
you can reach
them :
Modules→
Chapter
Fig. 3.2(c), Callister & Rethwisch 9e [from W. G. Moffatt, G. W.
Pearsall, and J. Wulff, The Structure and Properties of Materials, Vol. I, 3→3.10→
Structure, p. 51. Copyright © 1964 by John Wiley & Sons, New York. Resources
Reprinted by permission of John Wiley & Sons, Inc.]

Chapter 3 - 5
 Planar Density of (100) Iron
Solution: At T < 912 oC iron has the BCC structure.
Radius of iron R = 0.1241 nm

Chapter 3 - 6
 Planar Density of (111) Iron
Solution: At T < 912 oC iron has the BCC structure.

Fig. 3.2(c), Callister & Rethwisch 9e [from W. G. Moffatt, G. W.

Pearsall, and J. Wulff, The Structure and Properties of Materials, Vol. I,
Structure, p. 51. Copyright © 1964 by John Wiley & Sons, New York.
Reprinted by permission of John Wiley & Sons, Inc.]

Chapter 3 - 7
 Planar Density of (111) Iron
Solution (cont): (111) plane 1 atom in plane/ unit surface cell

atoms in plane
atoms above plane
atoms below plane

Chapter 3 - 8
 Planar Density of (111) Iron
Solution (cont): (111) plane 1 atom in plane/ unit surface cell

atoms in plane
atoms above plane
atoms below plane

Chapter 3 - 9
 Families of Directions
[100] = [1ത 00] =[010] = [01ത 0]= [001] = [001ത ] ➔<100>

[Link] Chapter 3 - 10
Families of Directions

Chapter 3 - 11
Families of Directions

Chapter 3 - 12
Families of Directions

Chapter 3 - 13
Families of Directions

Chapter 3 - 14
 Families of Planes

For cubic structures the planes which have the same indices
values regardless of position and sign belong to same family
and show them with {hkl}
Chapter 3 - 15
 Hexagonal Close-Packed Structure
(HCP)
• ABAB... Stacking Sequence–Close-Packed Planes of Atoms
• 3D Projection • 2D Projection

A sites Top layer

c
B sites Middle layer

A sites Bottom layer

a

• Coordination # = 12 6 atoms/unit cell

• APF = 0.74 ex: Cd, Mg, Ti, Zn
• Ideal c/a = 1.633
Chapter 3 - 16
 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

u=1/3(2u’-v’)
v=1/3(2v’-u’)
Adapted from Figure 3.10,
Callister & Rethwisch 9e. t=-(u+v)
w=w’ Chapter 3 - 17
 Crystallographic Planes (HCP)
• For hexagonal unit cells a similar procedure is used
– Determine the intercepts with the a1, a2, and z axes, then
determine the Miller-Bravais Indices h, k, i, and l z
example a1 a2 c
1. Relocate origin
2. Intercepts a ∞a c
3. Reciprocals 1/a 1/∞a 1/c a2
4. Normalize a/a a/∞a c/c
1 0 1 a3
5. Reduction h=1 k=0 l=1
a1

Chapter 3 - 20
 Structure of Solids
Solids

Increasing Order / Structure

Perfect Textured Random Noncrystalline /

Single Crystal Polycrystal Polycrystal Amorphous/
Glass

Long-range periodic An aggregate of tiny

arrangement of atoms, single crystals that An aggregate of tiny Disordered.
ions, or molecules are somewhat aligned. grains that are No long-range
described entirely by a randomly oriented. periodicity.
unit cell: We call discernible crystals
grains.

Exists but rare in nature. Very common.

Rare in nature. Somewhat
Difficult to make. Difficult to avoid.
common.

Adapted from Dr. Simge Cinar’s Lecture Notes, METE230, METU, Ankara,Turkey Chapter 3 - 1
Where does the structural hierarchy
come from – Solidification

Casted
Aluminum-
Copper-Silver
Alloy

Chapter 3 - 2
Typical Metal Casting
In the liquid state, atoms are quite disordered and energetic
comparing to solid state.
At a given moment, small volumes called embryos may
resemble crystalline ordering.

As the liquid is cooled below Tm, these embryos become more

stable and they tend to grow.
If these embryos reach a critical size they spontaneously grow
and eventually become a grain.

Adapted from Dr. Tim Cullinan’s (Iowa State University) Lecture Notes. Chapter 3 - 3
Typical Metal Casting
Since the embryos are a result of statistical perturbations
within the liquid, they emerge at random times, at random
locations, and with random orientations.

Adapted from Dr. Tim Cullinan’s (Iowa State University) Lecture Notes. Chapter 3 - 4
Typical Metal Casting
As the embryos grow and impinge, they produce a random
polycrystalline grain structure.
The border between grains is called a grain boundary and is literally the
dis-registered surface between adjacent grains that have different
orientations.

Adapted from Dr. Tim Cullian’s (Iowa State University) Lecture Notes. Chapter 3 - 5
Typical Metal Casting
Considering the vast number of atoms an the high frequency of perturbations in
the liquid, it is difficult to prevent the formation of numerous embryos. It is also
very difficult to control/ match their orientations.
Therefore, large grains and low grain counts are difficult to achieve!
Most polycrystalline materials contain LOTS of very small grains.

Adapted from Dr. Tim Cullinan’s (Iowa State University) Lecture Notes. Chapter 3 - 6
Grains

Again at a much
higher magnification

Chapter 3 - 7
 Single Crystals
• When the periodic arrangement of atoms (crystal structure)
extends without interruption throughout the entire specimen.
-- diamond single -- single crystal for
crystals for abrasives turbine blade
(Courtesy Martin
Deakins, GE
Superabrasives,
Worthington, OH.
Used with
permission.)

-- Quartz single crystal

(Courtesy P.M. Anderson)

Fig. 8.35(c), Callister &

Rethwisch 10e.
(courtesy of Pratt and Whitney)
Chapter 3 - 8
 Polycrystalline Materials
• Most engineering materials are composed of many small,
single crystals (i.e., are polycrystalline).
large
grain
Courtesy of Paul E. Danielson, Teledyne Wah

1 mm
Chang Albany

small
grain
• Nb-Hf-W plate with an electron beam weld.
• Each "grain" is a single crystal.
• Grain sizes typically range from 1 nm to 2 cm
(i.e., from a few to millions of atomic layers).
Chapter 3 - 9
 Anisotropy

• Anisotropy — Property value depends on

crystallographic direction of measurement.
- Observed in single crystals. E (diagonal) = 273 GPa
- Example: modulus
of elasticity (E) in BCC iron

E(edge) ≠ E(diagonal)

E (edge) = 125 GPa

Unit cell of BCC iron

Chapter 3 - 10
 Isotropy
• Polycrystals
200 μm
- Properties may/may not
vary with direction.
- If grains randomly oriented:
properties isotropic.
(Epoly iron = 210 GPa)
- If grains textured (e.g.,
deformed grains have
preferential crystallographic
orientation):
Fig. 4.15(b), Callister & Rethwisch 10e.
properties anisotropic. [Fig. 4.15(b) is courtesy of L.C. Smith and C. Brady, the
National Bureau of Standards, Washington, DC (now the
National Institute of Standards and Technology,
Gaithersburg, MD).]

Chapter 3 - 11
 Polymorphism/Allotropy
• Two or more distinct crystal structures for the same
material (allotropy/polymorphism)
Iron system
Titanium: α or β forms T
liquid
1538°C
Carbon:

Temperature
δ-Fe BCC
diamond, graphite
1394°C
γ-Fe FCC
912°C
α-Fe BCC

Chapter 3 - 12
X-Ray Diffraction

[Link] Chapter 3 - 13
X-Ray Diffraction

[Link] Chapter 3 - 14
X-Ray Diffraction

• Diffraction gratings must have spacings comparable to the wavelength of

diffracted radiation.
• Can’t resolve spacings  λ
• Spacing is the distance between parallel planes of atoms.

Chapter 3 - 15
X-Ray Diffraction

Chapter 3 - 16
X-Rays to Determine Crystal Structure
• Incoming X-rays diffract from crystal planes.

reflections must
be in phase for
a detectable signal
extra λ Adapted from Fig. 3.22,
distance
travelled θ θ Callister & Rethwisch 9e.

by wave “2” spacing

d between
planes

λ (lambda): Wavelength of the X-ray

X-ray
nλ d: interplanar spacing
intensity d=
(from 2 sinθc
𝜃:angle of diffraction
detector)
θ Measurement of
critical angle, 𝜃,
θc
allows computation of
planar spacing, d. Chapter 3 - 17
 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 2θ

Diffraction pattern for polycrystalline α-iron (BCC)

Adapted from Fig. 3.22, Callister 8e.

Chapter 3 - 18
 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).
• 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 - 19
 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.

Chapter 3 - 20