Lecture 8

Crystal Structures and X-ray

Diffractions

ChE 31000

03/03/21 Lecture 8 Slide 1 Intro to Materials Science ChE 31000

Point coordinates and directions

• Points : q r s

• Directions: [u v w], [U V W], [u v t w], family <>

• Plans: (h k l), (h k t l), family {}

03/03/21 Lecture 8 Slide 2 Intro to Materials Science ChE 31000

1
 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

Can you construct a specified plane?

Read example problem 3.12

03/03/21 Lecture 8 Slide 3 Intro to Materials Science ChE 31000

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(b),

Callister & Rethwisch 8e.

03/03/21 Lecture 8 Slide 4 Intro to Materials Science ChE 31000

2
 Atomic Arrangements
• A “family” of planes: contains all planes that are
crystallographically equivalent-having the same
atomic packing. a family is designated by indices
enclosed in braces—such as {100}.

Family of Planes {hkl}

Ex: {100} = (100), (010), (001), (100), (010), (001)

03/03/21 Lecture 8 Slide 5 Intro to Materials Science ChE 31000

Atomic Arrangements
• FCC: (110) plane

• BCC: (110) plane

03/03/21 Lecture 8 Slide 6 Intro to Materials Science ChE 31000

3
 Linear and planar densities
Number of atoms centered on direction vector
• Linear Density: LD = Unit length of direction vector

[110]
ex: linear density of Al in [110]
direction
a = 0.405 nm

# atoms
a 2
LD110   3.5 nm1
Adapted from
Fig. 3.1(a),
length 2a
Callister &
Rethwisch 8e.

03/03/21 Lecture 8 Slide 7 Intro to Materials Science ChE 31000

Linear and planar densities

• Planar density:

03/03/21 Lecture 8 Slide 8 Intro to Materials Science ChE 31000

4
 Close-packed crystal structures
• Atomic packing factor of FCC and HCP: 0.74

Close-packed plans of atoms (plans having a

maximum atom or sphere-packing density)

03/03/21 Lecture 8 Slide 9 Intro to Materials Science ChE 31000

Close-packed crystal structures

• HCP: ABAB... Stacking Sequence

A sites
c
B sites

A sites
a

03/03/21 Lecture 8 Slide 10 Intro to Materials Science ChE 31000

5
 Close-packed crystal structures
• FCC: ABCABC... Stacking Sequence

03/03/21 Lecture 8 Slide 11 Intro to Materials Science ChE 31000

Crystalline and Noncrystalline Materials

• Crystalline materials: atoms pack in periodic, 3D
arrays
• Single crystal: the periodic arrangement is perfect, without
interruption.

• Polycrystalline materials: composed of many small

crystals or grains. Where two grains meet called a grain
boundary.

03/03/21 Lecture 8 Slide 12 Intro to Materials Science ChE 31000

6
 Crystalline and Noncrystalline Materials
Crystalline materials...
• atoms pack in periodic, 3D arrays
Noncrystalline materials...
• atoms have no periodic packing
"Amorphous" = Noncrystalline
03/03/21 Lecture 8 Slide 13
Anisotropy
• Single Crystals
-Properties vary with
direction: anisotropic.
-Example: the modulus
of elasticity (E) in BCC iron:
E (edge) = 125 GPa
• Polycrystals
-Properties may/may not
vary with direction.
-If grains are randomly
oriented: isotropic.
(Epoly iron = 210 GPa)
-If grains are textured,
anisotropic.
03/03/21 Lecture 8 Slide 14
crystalline SiO2
Adapted from Fig. 3.23(a),
Callister & Rethwisch 8e.
Si Oxygen
noncrystalline SiO2
Intro to Materials Science ChE 31000
E (diagonal) = 273 GPa
Data from Table 3.3,
Callister & Rethwisch
8e. (Source of data is
R.W. Hertzberg,
Deformation and
Fracture Mechanics of
Engineering Materials,
3rd ed., John Wiley and
Sons, 1989.)
200 m Adapted from Fig.
4.14(b), Callister &
Rethwisch 8e.
(Fig. 4.14(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].)
Intro to Materials Science ChE 31000
7
 X-Ray Diffraction
• Interference

https://en.wikipedia.org/wiki/Interference_(wave_propagation)
http://hyperphysics.phy-astr.gsu.edu/hbase/Sound/interf.html
03/03/21 Lecture 8 Slide 15 Intro to Materials Science ChE 31000

X-Ray Diffraction
Condition of diffraction:
Why X-ray?

Bragg’s Law:

dhkl is the interplanar spacing

n is the order of reflection
For cubic symmetry:

a is the lattice parameter

(unit cell length)

03/03/21 Lecture 8 Slide 16 Intro to Materials Science ChE 31000

8
 Reflection rules

03/03/21 Lecture 8 Slide 17 Intro to Materials Science ChE 31000

Diffraction techniques

Diffractometer

2θ is the diffraction angle

03/03/21 Lecture 8 Slide 18 Intro to Materials Science ChE 31000