Lecture 5.

The Structure of
Crystalline Solids (2)
Learning Objectives

After this lecture, you should be able to do the following:

1. Given point coordinates within a unit cell, locate the point; given the
location of a point, specify its point coordinates.
2. Given index integers for a direction within a unit cell, draw the
direction; given a direction, specify its direction indices.
3. Given the indices for a plane within a unit cell, draw the plane; given a
plane, specify its indices.

Reading
Chapter 3: The Structure of Crystalline Solids (3.83.17)

Multimedia
Virtual Materials Science & Engineering (VMSE):
http://www.wiley.com/college/callister/CL_EWSTU01031_S/vmse/
MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 1

Crystallographic Points, Directions,

and Planes
How to specify a particular point within a unit cell, a crystallographic
direction, or some crystallographic plane of atoms?
Use indices (e.g., three number)
Right-handed coordinate system
1. Points
2. Directions
3. Planes

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 2

1. Points: Point Coordinates

Specify a point (lattice
position) within a unit cell
Use three point coordinate
indices: q, r, and s
These indices are fractional
multiples of a, b, and c unit cell
edge lengths

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 3

Point Coordinates

Point coordinates for unit cell

center are

111

a/2, b/2, c/2

000

Point coordinates for unit cell

corner are 111

x
z

2c

Translation: integer multiple of

lattice constants identical
position in another unit cell

b
MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 4

Crystallographic Directions
Algorithm
z

pt. 2
head

pt. 1:
tail

x
ex:
pt. 1 x1 = 0, y1 = 0, z1 = 0
pt. 2 x2 = a, y2 = 0, z2 = c/2

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.
3. Normalize coordinate differences in terms
of lattice parameters a, b, and c:

4. Adjust to smallest integer values

5. Enclose in square brackets, no commas

[uvw]
=> 1, 0, 1/2

=> 2, 0, 1

=> [ 201 ]
MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 5

Example Problem: Specification of Point

Coordinate Indices

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 6

Example Problem: Specification of Point

Coordinate Indices

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 7

2. Crystallographic Directions

1.
2.

3.
4.
5.
6.

Crystallographic direction is defined as a line directed between two points,

or a vector.
Construct a right-handed x-y-z coordinate system
Determine the coordinates of two points that lie on the direction vector (referenced to
the coordinate system)Point 1 (vector tail): x1, y1, z1; Point 2 (vector head): x2, y2, z2
for the vector head
Subtract tail point coordinates from head point coordinates: x2-x1, y2-y1, and z2-z1.
Normalize (i.e., divide) the coordinate differences by using their respective lattice
parameters (a, b, and c): (x2-x1)/a, (y2-y1)/b, (z2-z1)/c.
If necessary, multiply or divide these three numbers by a common factor to reduce
them to the smallest integer values.
Enclose the three resulting indices in square brackets without comma: [uvw]. The u,
v, and w integers are the normalized coordinate differences referenced to the x, y, and
z axes, respectively.

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 8

Crystallographic Directions
z

pt. 2
head

Example 2:
pt. 1 x1 = a, y1 = b/2, z1 = 0
pt. 2 x2 = -a, y2 = b, z2 = c

y
x

pt. 1:
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>

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 9

Crystallographic Directions:
[100], [110], and [111] directions

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 10

Determine the Indices for the Direction

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 11

Determine the Indices for the Direction

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 12

Construct a Specified Crystallographic

Direction
Draw a [1 1 0] direction with its tail located at the origin of the coordinate
system.

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 13

Construct a Specified Crystallographic

Direction
Draw a [1 1 0] direction with its tail located at the origin of the coordinate
system.

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 14

VMSE Screenshot [101] Direction

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 15

Directions in Hexagonal Crystals

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 16

Directions in Hexagonal Crystals

1
u = (2U V )
3
1
v = (2V U )
3
t = (u + v)

w =W

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 17

Directions in Hexagonal Crystals

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 18

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
Adapted from Figure 3.10,
Callister & Rethwisch 9e.
MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 19

Drawing HCP Crystallographic Directions (ii)

Draw the
Adapted from p. 72,
Callister &
Rethwisch 9e.

direction in a hexagonal unit cell.

Algorithm

a1

a2

a3

1. Remove brackets

-1

-2

2. Divide by 3

[1213]

3. Projections
4. Construct Vector

p
r

start at point o
proceed a/3 units along a1 axis to point p
2a/3 units parallel to a2 axis to point 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

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 20

Determine Directions
in Hexagonal Crystals
1
u = (2U V )
3
1
v = (2V U )
3
t = (u + v)

w =W

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 21

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 [UVW]
5. Convert to four-axis Miller-Bravais lattice
coordinates using equations below:
Adapted from p. 72, Callister &
Rethwisch 9e.

MSE 3300 / 5300 UTA Fall 2014

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]

Lecture 5 - 22

Determination of HCP Crystallographic Directions (ii)

Determine indices for green vector

Adapted
from p. 72,
Callister &
Rethwisch
9e.

Example
1. Tail location
Head location
2. Normalized
3. Reduction

6.

a1
0
a

a2
0
a

z
0
0c

1
1

1
1

0
0

4.

Brackets

[110]

5.

Convert to 4-axis parameters

Reduction & Brackets

1/3, 1/3, -2/3, 0

MSE 3300 / 5300 UTA Fall 2014

=>

1, 1, -2, 0

=>

[ 1120 ]
Lecture 5 - 23

Determine the indices (four-index

system) for the direction

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 24

3. Crystallographic Planes

Adapted from Fig. 3.11,

Callister & Rethwisch 9e.
MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 25

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)

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 26

Crystallographic Planes
z

example
1. Intercepts
2. Reciprocals
3.

Reduction

a
1
1/1
1
1

4.

Miller Indices

(110)

example
1. Intercepts
2. Reciprocals
3.

Reduction

a
1/2
1/
2
2

4.

Miller Indices

(100)

b
1
1/1
1
1

1/
0
0

a
x

1/
0
0

1/
0
0

z
c

x
MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 27

Crystallographic Planes
z
example
1. Intercepts
2. Reciprocals
3.

Reduction

4.

Miller Indices

a
1/2
1/
2
6
(634)

b
1
1/1
1
3

c
c
3/4
1/
4/3
4 a
x

Family of Planes: Crystallographically equivalent {hkl}

Ex: {100} = (100), (010), (001), (100), (010), (001)
MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 28

VMSE Screenshot Crystallographic Planes

Additional practice on indexing crystallographic planes

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 29

Crystallographic Planes (HCP)

In hexagonal unit cells the same idea is used

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 30

Crystallographic Planes (HCP)

In hexagonal unit cells the same idea is used
z

example
1. Intercepts
2. Reciprocals
3.

Reduction

a1
1
1
1
1

a2

1/
0
0

a3
-1
-1
-1
-1

c
1
1
1
1

a2

a3

4.

Miller-Bravais Indices

(1011)

a1
Adapted from Fig. 3.14,
Callister & Rethwisch 9e.

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 31

Determine the Miller-Bravais indices for

the plane

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 32

Summary of Equations

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Lecture 5 - 33

Linear Density
Linear Density (LD): Number of atoms per unit length whose centers lie on the
direction vector for a specific crystallographic direction

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 34

Linear Density
Linear Density of Atoms LD =
[110]

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

MSE 3300 / 5300 UTA Fall 2014

Number of atoms
Unit length of direction vector

ex: linear density of Al in [110]

direction
a = 0.405 nm
# atoms

LD =
length

2
2a

= 3.5 nm1

Lecture 5 - 35

Planar Density
Planar Density (PD): Number of atoms per unit area that are centered on a
particular crystallographic plane

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 36

Planar Density
Planar Density (PD): Number of atoms per unit area that are centered on a
particular crystallographic plane

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 37

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.

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 38

Planar Density of (100) Iron

Solution: At T < 912C iron has the BCC structure.
2D repeat unit

(100)

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.]

atoms
2D repeat unit

Planar Density =
area
2D repeat unit
MSE 3300 / 5300 UTA Fall 2014

1
a2

1
4 3
R
3

a=

4 3
R
3

Radius of iron R = 0.1241 nm

atoms
atoms
19
= 1.2 x 10
2 = 12.1
2
nm
m2
Lecture 5 - 39

Planar Density of (111) Iron

Solution (cont): (111) plane

1 atom in plane/ unit surface cell

2a

atoms in plane
atoms above plane
atoms below plane

3
a
2

h=

area = 2 ah = 3 a 2 = 3
atoms
2D repeat unit

Planar Density =
area
2D repeat unit

MSE 3300 / 5300 UTA Fall 2014

1
16 3
3

atoms =
= 7.0
2
nm

4 3
R
3

16 3 2
R
3

0.70 x 1019

atoms
m2
Lecture 5 - 40

VMSE Screenshot Atomic Packing

(111) Plane for BCC

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 41

Single Crystals and Polycrystals

Single Crystals: The periodic

E (diagonal) = 273 GPa

arrangement of atoms extends

throughout the entire specimen

Data from Table 3.4,

Callister & Rethwisch 9e.

(Source of data is R.W.

Hertzberg, Deformation and
Fracture Mechanics of
Engineering Materials, 3rd ed.,
John Wiley and Sons, 1989.)

-Properties may vary with direction:

anisotropic.
-Example: the modulus of elasticity (E)
in BCC iron:

E (edge) = 125 GPa

Polycrystals: Composed of a

collection of many small crystals

or grains; grain boundary
-Properties may/may not vary with
direction.
-If grains are randomly oriented:
isotropic.
(Epoly iron = 210 GPa)
-If grains are textured (have a
preferential crystallographic
orientation), anisotropic.

MSE 3300 / 5300 UTA Fall 2014

200 m

Adapted from Fig.

4.15(b), Callister &
Rethwisch 9e.

[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).]

Lecture 5 - 42

Summary
1.
2.
3.
4.

Crystallographic points, directions, and planes

Point coordinates
Crystallographic directions
Crystallographic planes

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 43

Homework 2
3.3, 3.8, 3.12, 3.19
3.26, 3.35, 3.41, 3.42, 3.48, 3.53, 3.56, 3.60
* Problems from Callister, 9th Edition

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 44

Densities of Material Classes

In general
metals > ceramics > polymers
30
Why?
Metals have...

Ceramics have...

less dense packing

often lighter elements

Polymers have...

(g/cm3 )

close-packing
(metallic bonding)
often large atomic masses

low packing density

(often amorphous)
lighter elements (C,H,O)

Composites have...

intermediate values

MSE 3300 / 5300 UTA Fall 2014

Metals/
Alloys

20

Platinum
Gold, W
Tantalum

10

Silver, Mo
Cu,Ni
Steels
Tin, Zinc

5
4
3
2
1

0.5
0.4
0.3

Titanium
Aluminum
Magnesium

Graphite/
Ceramics/
Semicond

Polymers

Composites/
fibers

B ased on data in Table B1, Callister

*GFRE, CFRE, & AFRE are Glass,
Carbon, & Aramid Fiber-Reinforced
Epoxy composites (values based on
60% volume fraction of aligned fibers
in an epoxy matrix).
Zirconia
Al oxide
Diamond
Si nitride
Glass -soda
Concrete
Silicon
G raphite

Glass fibers
PTFE
Silicone
PVC
PET
PC
HDPE, PS
PP, LDPE

GFRE*
Carbon fibers
CFRE *
A ramid fibers
AFRE *

Wood
Data from Table B.1, Callister & Rethwisch, 9e.
Lecture 5 - 45

Crystals as Building Blocks

Some engineering applications require single crystals:
-- diamond single
crystals for abrasives

(Courtesy Martin Deakins,

GE Superabrasives, Worthington,
OH. Used with permission.)

-- turbine blades

Fig. 8.34(c), Callister &

Rethwisch 9e.

(courtesy of Pratt and Whitney)

Properties of crystalline materials

often related to crystal structure.
-- Ex: Quartz fractures more easily
along some crystal planes than
others.
(Courtesy P.M. Anderson)

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 46

Polycrystals
Most engineering materials are polycrystals.

Anisotropic

Fig. K, color inset pages

of Callister 5e.
(Courtesy of Paul E.
Danielson, Teledyne Wah
Chang Albany)

1 mm
Nb-Hf-W plate with an electron beam weld.
Each "grain" is a single crystal.
If grains are randomly oriented,

Isotropic

overall component properties are not directional.

Grain sizes typically range from 1 nm to 2 cm

(i.e., from a few to millions of atomic layers).
MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 47

X-Ray Diffraction

Diffraction gratings must have spacings comparable to

the wavelength of diffracted radiation.
Cant resolve spacings <
Spacing is the distance between parallel planes of
atoms.
MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 48

X-Rays to Determine Crystal Structure

Incoming X-rays diffract from crystal planes.

extra
distance
travelled
by wave 2

Measurement of
critical angle, c,
allows computation of
planar spacing, d.

reflections must
be in phase for
a detectable signal

Adapted from Fig. 3.22,

Callister & Rethwisch 9e.

spacing
between
planes

X-ray
intensity
(from
detector)

n
d=
2 sin c

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 49

Intensity (relative)

c
a
x

X-Ray Diffraction Pattern

c
b

y (110)

a
x

c
b

a
x (211)

(200)

Diffraction angle 2

Diffraction pattern for polycrystalline -iron (BCC)

Adapted from Fig. 3.22, Callister 8e.
MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 50

MSE 3300 / 5300 UTA Fall 2014

Lecture 5 - 51