8.

Crystal Structures I

APSC278 by Warren Poole and Anoush Poursartip

 Question

“What three characteristics of a material

determine its mechanical properties?

2
 Learning objectives
• Describe crystal structure, crystal
morphology and microstructure
• Describe and perform simple calculations
(APF, density, coordination number) with
BCC, FCC, and HCP crystal structures

3
 Relationship Between Chemistry (bond strength), Crystal
Structure, Crystal Morphology and Mechanical Properties
Bond strength, crystal structure and crystal morphology determine
mechanical properties including:

• Modulus of Elasticity – bonding and crystal structure

• Resilience – bonding, crystal structure Elastic
• Yield Stress - bonding, crystal structure, morphology
• Ultimate Tensile Strength - bonding, crystal structure, morphology
• % elongation - bonding, crystal structure, morphology
• % reduction in area - bonding, crystal structure, morphology Plastic
• Toughness - bonding, crystal structure, morphology

The crystal structure and crystal morphology constitute the

microstructure of the material

APSC278 by Warren Poole and Anoush Poursartip

 Crystal structure and Young’s modulus (E)
E depends on bond type. What about crystal structure?

• The terms BCC and FCC refer

to different crystal structures:
• Each phase (crystal structure)
will have different mechanical,
thermal and electrical
properties
• From the plot, the phases have
different atomic packing
densities and therefore
different E
• They also exhibit different
thermal regimes of stability

Note: the use of the term phase to

refer to solids with different crystal
structures.
APSC278 by Warren Poole and Anoush Poursartip
Crystal definition from Wikipedia
• “A crystal or crystalline solid is a solid material whose constituents,
such as atoms, molecules or ions, are arranged in a highly ordered
microscopic structure, forming a crystal lattice that extends in all
directions.”

APSC278 by Warren Poole and Anoush Poursartip

 Crystal morphology
Refers to shape and size of crystals (grains) – e.g. coarse,
elongated (columnar), equiaxed, fine.

Columnar grains

Equiaxed grains

Schematic of crystal morphology changes during open die

Actual as-cast
hot forging (referred to as wrought microstructure)
microstructure

APSC278 by Warren Poole and Anoush Poursartip

 Structure of Crystalline Solids

• All materials are made from basic building blocks

– Crystalline metals and ceramics have a regular
repeating unit cells
– Glass (silica tetrahedra)
– Polymers (“mer” unit cell)

APSC278 by Warren Poole and Anoush Poursartip

 Body Centred Cubic (BCC)
Structure

Aggregate of many
grains, within the
material being
Aggregate of many
processed.
atoms, within a grain

APSC278 by Warren Poole and Anoush Poursartip

 Body Centred Cubic (BCC)
Structure

Hard sphere unit

cell representation

Reduced sphere
unit cell
Aggregate of many atoms representation

APSC278 by Warren Poole and Anoush Poursartip

 Body Centred Cubic (BCC)
• Mo, Nb, Cr, W and V, Fe
(below 910 0C), Ti (above
883 0C)
• Number of atoms per unit
cell
=1 + 8 x 1/8 = 2
• Coordination number
– Number of nearest
neighbours CN = 8
• Close packed directions
– Cube Diagonals

APSC278 by Warren Poole and Anoush Poursartip

 BCC
Unit Cell Length 2a
a = lattice parameter

R = atomic radius 4R
3a
3a  4 R
4R 4 3
a  R
3 3
a

APSC278 by Warren Poole and Anoush Poursartip

 Face Centred Cubic (FCC)
Structure
Hard
sphere
unit cell
represen
-tation

Reduced
sphere
unit cell
Aggregate of many atoms
represen
-tation
APSC278 by Warren Poole and Anoush Poursartip
 Face Centred Cubic (FCC)
• Al, Cu, Ni, Au, Ag, Pb,
Fe (above 910 oC),
Co(above 417 oC)
• Number of atoms per unit
cell
=6 x ½ + 8 x 1/8 = 4
• Close packed directions
– Diagonals on faces of unit
cells

APSC278 by Warren Poole and Anoush Poursartip

 Face Centred Cubic (FCC)
• Coordination number
– Number of nearest
neighbours CN = 12

APSC278 by Warren Poole and Anoush Poursartip

 FCC
Unit Cell Length

a = lattice parameter

R = atomic radius
2a
2a  4 R 4R

4R
a  (2 2 )  R
2
a

APSC278 by Warren Poole and Anoush Poursartip

 Hexagonal Closed Pack (HCP)
Structure

Aggregate of many atoms Reduced sphere unit

cell representation
APSC278 by Warren Poole and Anoush Poursartip
 Hexagonal Closed Pack (HCP)
• Mg, Zn, Zr, Cd BASAL PLANE
Ti (below 883 C),
Co (below 417 C)
• Number of atoms per unit
cell
=3 + 2 x ½ +12 x 1/6 = 6

• Close packed directions

– Basal plane – 3 directions

APSC278 by Warren Poole and Anoush Poursartip

 Hexagonal Closed Pack (HCP)

• Coordination number
– Number of nearest
neighbours CN = 12

APSC278 by Warren Poole and Anoush Poursartip

 Comparisons

BCC
FCC

APSC278 by Warren Poole and Anoush Poursartip

 Calculation of Atomic Packing
Factors (APF)
APF = (volume of atoms in unit cell)/(unit cell volume)

For FCC:
# atoms  volume per atom
APF 
a3
4 3
4  R
 3  0.74
3
(2 2 R)

=74%

APSC278 by Warren Poole and Anoush Poursartip

 Calculation of Atomic Packing
Factors (APF)
APF = (volume of atoms in unit cell)/(unit cell volume)
For BCC:
# atoms  volume per atom
APF 
a3
4 3
2  R
3  0.68
3
(4 R / 3 )

=68%

APSC278 by Warren Poole and Anoush Poursartip

 Summary
Structure Atoms per Coordination APF
unit cell number

BCC 2 8 0.68

FCC 4 12 0.74

HCP 6 12 0.74

APSC278 by Warren Poole and Anoush Poursartip

 Density Calculation
Density, r = (mass)/(unit unit volume)=(kg/m3)
Theoretical Density rTh = (mass of atoms in unit cell)/(volume
of unit cell)
𝑛𝐴𝑖
ρ 𝑇ℎ =
𝑉𝑐 𝑁𝐴

where
n = number of atoms per unit cell
Ai = Atomic weight g/mol – e.g MWi
Vc = unit cell volume = a3
NA = Avogadro’s Number (6.023 x 1023
atoms/mol)

APSC278 by Warren Poole and Anoush Poursartip

 Question

“What three characteristics of a material

determine its mechanical properties?

25
 Learning objectives
• Describe crystal structure, crystal
morphology and microstructure
• Describe and perform simple calculations
(APF, density, coordination number) with
BCC, FCC, and HCP crystal structures

26
 Example 1
• Calculate the theoretical density of Cu.
• Cu has an FCC crystal structure at room temperature, an atomic
Radius, R, of 0.128nm and a molecular weight of 63.5 gm/mole

APSC278 by Warren Poole and Anoush Poursartip

 Example 2
• On cooling, Fe transforms from an FCC structure above 912
C to a BCC structure below 912 C. Assuming a hard sphere
model, what percentage change in volume will accompany
this change ?

APSC278 by Warren Poole and Anoush Poursartip