APSC 278 Engineering Materials

6. Crystal Structure I

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How does the crystal structure of a material affect its
mechanical properties?

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Learning objectives

• Describe the characteristics of crystalline materials in terms of crystal

structure and unit cell
• Appreciate the relationship between crystal structure and material
properties
• Determine the atomic packing factor, density, coordination number,
and number of atoms in BCC, FCC, and HCP crystal structures

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 Lecture 7:
Crystal structure II

Lecture 6:
Crystal structure I

Lecture 8: Dislocations, the

mechanism of plastic deformation

Lecture 9: Strengthening mechanisms

Lecture 10: Recrystallization and

grain growth

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Bond strength and crystal structure affect the
mechanical properties of the material

• Modulus of Elasticity
(Young’s modulus)
• Resilience
• Yield Strength
• Ultimate Tensile Strength
• % elongation
• % reduction in area
• Toughness

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Definitions for crystalline materials
In metals, many ceramics and certain polymers

• Crystalline material: atoms are arranged in a repeating array, and

exhibit long-range order
• Crystal structure: the spatial arrangement of atoms in crystalline solids
• Governs material properties
• Exists in metals, many ceramics and some polymers
• Crystal morphology: shape and size of crystals or grains (e.g. coarse,
elongated or columnar, equiaxed, fine)

Columnar grains

Equiaxed grains

Actual as-cast
microstructure
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The unit cell

The unit cell is the repeating entity that defines the structure
in a crystalline solid

Face centered cubic Body centered cubic Hexagonal close

(FCC) (BCC) packed (HCP)

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Body Centered Cubic (BCC) Structure

a = lattice parameter

Hard sphere unit cell Reduced sphere unit

representation cell representation

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Face Centered Cubic (FCC) Structure

a = lattice parameter

Hard sphere unit cell Reduced sphere unit

representation cell representation

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Hexagonal Closed Pack (HCP) Structure

Reduced sphere unit

cell representation

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Characteristics of the unit cell

• Number of atoms per unit cell

• Coordination number: number of nearest-neighbor or
touching atoms in a crystal structure
• Close packed directions: directions within the unit cell with
highest linear density of atoms
• Atomic packing factor: volume of atoms in a unit cell per
volume of a unit cell

𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑎𝑡𝑜𝑚𝑠 𝑖𝑛 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙

𝐴𝑡𝑜𝑚𝑖𝑐 𝑝𝑎𝑐𝑘𝑖𝑛𝑔 𝑓𝑎𝑐𝑡𝑜𝑟 =
𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙

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 BCC FCC HCP
Schematic

Examples Chromium, iron (α, below Copper, aluminum, silver, Cadmium, cobalt,
910 0C), molybdenum, gold titanium (α), zinc
tantalum
Number of
atoms per unit
cell
Coordination
number

Atomic packing
factor

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 Body centered cubic (BCC) structure

The close packed directions in a

BCC unit cell are the cube
diagonals

How many atoms are contained

within a BCC unit cell?

A. 1 atom
B. 2 atoms
C. 8 atoms
D. 9 atoms

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 Body centered cubic (BCC) structure

What is the coordination

number of a BCC crystal
structure?
Note that coordination number
is the number of nearest-
neighbor or touching atoms in a
crystal structure.

A. 1
B. 2
C. 8
D. 9

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Derive the atomic packing factor (APF) for a BCC structure,
given its atomic radius is R.

𝑎𝑡𝑜𝑚𝑠 4 8
𝑉𝑎𝑡𝑜𝑚𝑠 = 2 × 𝜋𝑅3 = 𝜋𝑅3
𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 3 3

4𝑅 3 64𝑅3
𝑉𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 = 𝑎3 =( ) = 3
3 3

4R
𝑉𝑎𝑡𝑜𝑚𝑠
𝐴𝑃𝐹 = = 0.68
𝑉𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙
a

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 Face centered cubic (FCC) structure

The close packed directions in a

FCC unit cell are along the
diagonals of the cube faces.

How many atoms are contained

within a FCC unit cell?

A. 3 atoms
B. 4 atoms
C. 6 atoms
D. 9 atoms

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 Face centered cubic (FCC) structure

What is the coordination

number in the FCC crystal
structure?

A. 4
B. 6
C. 8
D. 12

Are you able to show that the APF for a FCC crystal structure is 0.74?

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Hexagonal Closed Pack (HCP) structure

HCP
Close packed Along the
directions diagonals of the
hexagonal face
Number of atoms 6
per unit cell
Coordination 12
number
Atomic packing 0.74
factor

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 BCC FCC HCP
Schematic

Examples Chromium, iron (α, below Copper, aluminum, silver, Cadmium, cobalt,
910 0C), molybdenum, gold titanium (α), zinc
tantalum
Number of 2 4 6
atoms per unit
cell
Coordination 8 12 12
number

Atomic packing 0.68 0.74 0.74

factor

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Theoretical density can be determined from
unit cell parameters
• Density ρ = mass per unit volume (kg/m3)
• Theoretical Density ρTh = mass of atoms in unit cell per
volume of unit cell
• Why is there a distinction between theoretical versus actual
density?
𝑛𝐴𝑖
ρ 𝑇ℎ =
𝑉𝑐 𝑁𝐴

n = number of atoms per unit cell

Ai = Atomic weight g/mol
Vc = unit cell volume = a3
NA = Avogadro’s Number (6.023 x 1023 atoms/mol)

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 Checkpoint question:

Calculate the theoretical density of Cu.

Cu has an FCC crystal structure at room temperature, an atomic radius of
0.128 nm, and a molecular weight of 63.5 g/mol.

𝑉𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 = 𝑎3 = (2 2𝑅)3 = (2 2 × 0.128 × 10−9 𝑚)3 = 4.75 × 10−29 𝑚3

𝑔
𝑛𝐴 4 × 63.5 𝑔
𝜌= = 𝑚𝑜𝑙 = 8.89
𝑉𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 𝑁𝐴 1023 𝑎𝑡𝑜𝑚𝑠 𝑐𝑚3
4.75 × 10−29 𝑚3 6.023 ×
𝑚𝑜𝑙

= 8.89 𝑔/𝑚𝐿

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Iron changes crystal structure with temperature

• Some metals and nonmetals have

more than one stable crystal
structure
• Each phase or crystal structure will
have different mechanical, thermal
and electrical properties
• Iron changes between BCC and FCC
structure with increasing
temperature, with corresponding
changes in atomic packing densities
and corresponding stiffness (Young’s
modulus)

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Learning objectives

• Describe the characteristics of crystalline materials in terms of crystal

structure and unit cell
• Appreciate the relationship between crystal structure and material
properties
• Determine the atomic packing factor, density, coordination number,
and number of atoms in BCC, FCC, and HCP crystal structures

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