1 Introduction

Lecture 5

Up until this point, we’ve only discussed lattices that are

Introduction
perfect. There are a number of ways the crystal lattice might
Point Defects
Vacancies be defective:
Self-Interstitial
Impurities Point Defects (0-dimensional)
Linear Defects Vacancies
Edge Dislocation
Screw Dislocation
Interstitial atoms (self/impurities)
Mixed Dislocations
Substitutional atoms (impurities)
Interfacial
Defects Linear Defects (1-Dimensional)
Grain Boundaries
Others
Dislocations
Summary Interfacial Defects (2-Dimensional)
Learning Outcomes
Grain boundaries
External surface
 2 Point Defects

Lecture 5

Introduction

Point Defects
Point defects are localized at a single point in the lattice. They
Vacancies
Self-Interstitial
commonly take the form of:
Impurities
Vacancies, where an atom is missing where it otherwise
Linear Defects
Edge Dislocation
should be
Screw Dislocation
Mixed Dislocations Interstitial atoms, where an atom is trapped in the gaps
Interfacial between the lattice structure
Defects
Grain Boundaries
Others
Substitutional atoms, where the “incorrect” atom is
Summary present at a normal lattice position
Learning Outcomes
 2.1 Vacancies
2 Point Defects

Lecture 5

When an atom is missing from a lattice site, it’s called a

Introduction
vacancy.
Point Defects
Vacancies
Self-Interstitial
Vacancies are inevitable due to entropy
Impurities
Distorts lattice by pulling surrounding atoms inward
Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 2.1 Vacancies
2 Point Defects

Lecture 5

Introduction It is useful to think of vacancy formation as a chemical

Point Defects reaction (it is useful to think of many state changes as
Vacancies
Self-Interstitial chemical reactions).
Impurities

Linear Defects A lattice point LPf can spontaneously form a vacancy,

Edge Dislocation
Screw Dislocation
and a vacancy can spontaneously form a filled lattice point
Mixed Dislocations

Interfacial k−1
Defects LPf ⇆ LPv
Grain Boundaries k
Others

Summary
Learning Outcomes
This reaction reaches equilibrium, giving a stable # of
vacant sites
 2.1 Vacancies
2 Point Defects

Lecture 5

Introduction

Point Defects Remembering the Arrhenius Law, for N lattice points and
Vacancies
Self-Interstitial
Nv vacant sites:
Impurities Nv −Qv
= e kT
Linear Defects N
Edge Dislocation
Screw Dislocation
Mixed Dislocations
Qv is the energy required to form a vacancy
Interfacial
Defects k is Boltzmann’s constant, k = 8.62 × 10−5 eV atom−1 K−1
Grain Boundaries
Others Note that N and Nv can either be total sites or be site
Summary density
Learning Outcomes
 2.1 Vacancies
2 Point Defects

Lecture 5 Calculating N :
atoms in a unit cell
N=
Introduction
unit cell volume
Lattice site concentration for SC, BCC, and FCC
Point Defects
Vacancies
structures:
Self-Interstitial
1 1 1
Impurities
NSC = 3 = 3
= 3
Linear Defects a (2r ) 8r
Edge Dislocation √
Screw Dislocation 2 2 3 3
Mixed Dislocations NBCC = 3 =  3 =
Interfacial
a 4r
√
32r3
Defects 3
Grain Boundaries √
Others 4 4 3 3
NF CC = 3 =  3 =
Summary
Learning Outcomes
a 4r
√
32r3
2

NA ρ
Can also estimate N via density: N ≈
M
 2.1 Vacancies
2 Point Defects

Lecture 5
Example (Vacancies)
What is the vacancy density of pure copper at 1000◦ C?
Introduction
Assume Qv = 0.9eV atom−1
Point Defects
Vacancies
Self-Interstitial
First need the lattice site density of copper:
Impurities

Linear Defects
Avagadro’s
 number
Edge Dislocation
y
Screw Dislocation
Mixed Dislocations NA ρCu ← Density of Cu
Interfacial NCu =
Defects MCu ← Molar Mass of Cu
Grain Boundaries
Others

Summary
Learning Outcomes
 2.1 Vacancies
2 Point Defects

Lecture 5
Example (Vacancies)
What is the vacancy density of pure copper at 1000◦ C?
Introduction
Assume Qv = 0.9eV atom−1
Point Defects
Vacancies
Self-Interstitial
First need the lattice site density of copper:
Impurities

Linear Defects
Avagadro’s
 number
Edge Dislocation
y
Screw Dislocation
Mixed Dislocations NA ρCu ← Density of Cu
Interfacial NCu =
Defects MCu ← Molar Mass of Cu
Grain Boundaries
Others
(6.022 × 1023 atoms mol−1 )(8400kg m−3 )
Summary NCu =
Learning Outcomes 0.0635kg mol−1
 2.1 Vacancies
2 Point Defects

Lecture 5
Example (Vacancies)
What is the vacancy density of pure copper at 1000◦ C?
Introduction
Assume Qv = 0.9eV atom−1
Point Defects
Vacancies
Self-Interstitial
First need the lattice site density of copper:
Impurities

Linear Defects
Avagadro’s
 number
Edge Dislocation
y
Screw Dislocation
Mixed Dislocations NA ρCu ← Density of Cu
Interfacial NCu =
Defects MCu ← Molar Mass of Cu
Grain Boundaries
Others
(6.022 × 1023 atoms mol−1 )(8400kg m−3 )
Summary NCu =
Learning Outcomes 0.0635kg mol−1
NCu = 8.0 × 1028 atoms/m3
 2.1 Vacancies
2 Point Defects

Lecture 5

Introduction
Example (Vacancies)
Point Defects What is the vacancy density of pure copper at 1000◦ C?
Vacancies
Self-Interstitial Assume Qv = 0.9eV atom−1
Impurities

Linear Defects Then we apply the Arrhenius law

Edge Dislocation
Screw Dislocation −Qv
Mixed Dislocations Nv = NCu e kT

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 2.1 Vacancies
2 Point Defects

Lecture 5

Introduction
Example (Vacancies)
Point Defects What is the vacancy density of pure copper at 1000◦ C?
Vacancies
Self-Interstitial Assume Qv = 0.9eV atom−1
Impurities

Linear Defects Then we apply the Arrhenius law

Edge Dislocation
Screw Dislocation −Qv
Mixed Dislocations Nv = NCu e kT

Interfacial
−0.9eV atom−1
Defects
Grain Boundaries = (8.0 × 1028 atoms/m3 )e (8.62×10−5 eV/ atom K)(1273K)
Others

Summary = 2.2 × 1025 vacancies/m3

Learning Outcomes
 2.1 Vacancies
2 Point Defects

Lecture 5

Estimating Qv empirically:
Introduction

Point Defects
Vacancies Nv −Qv Nv −Qv
Self-Interstitial = e kT −→ ln =
Impurities N natural log
| N {z kT }
Linear Defects has the form y=mx
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 2.2 Self-Interstitial
2 Point Defects

Lecture 5

Introduction
Self-interstitial defects occur when an atom is trapped in
Point Defects a non-lattice site location.
Vacancies
Self-Interstitial Very rare in comparison to vacancies (extremely high
Impurities
energy of formation; recall the repulsive energy term in
Linear Defects
Edge Dislocation interatomic bonding)
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 2.3 Impurities
2 Point Defects

Lecture 5

Introduction
In metals, impurities can result in one of two structures:
Point Defects
Vacancies 1 The first is a solid solution, where metal B is dissolved
Self-Interstitial
Impurities into metal A
Linear Defects
Edge Dislocation
2 The second is the formation of a new phase
Screw Dislocation
Mixed Dislocations
Definition (phase)
Interfacial
Defects
Grain Boundaries
A phase is region of material that is chemically uniform.
Others
A glass of water has two phases: the water, and the glass
Summary
Learning Outcomes
container.
 2.3 Impurities
2 Point Defects

Lecture 5

Solid solutions happen two ways:

Introduction 1 Substitutional solid solutions, where metal B replaces
Point Defects
Vacancies
metal A in the lattice structure
Self-Interstitial
Impurities
2 Interstitial solid solution, where metal B sits in between
Linear Defects the lattice points
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 2.3 Impurities
2 Point Defects

Lecture 5
Interstitial sites can be octahedral or tetrahedral. For FCC
lattices:
Introduction

Point Defects
Vacancies
Self-Interstitial
Impurities

Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 2.3 Impurities
2 Point Defects

Lecture 5

Interstitial sites can be octahedral or tetrahedral. For BCC

Introduction
lattices:
Point Defects
Vacancies
Self-Interstitial
Impurities

Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 2.3 Impurities
2 Point Defects

Lecture 5 Both substitutions and interstitial atoms can introduce strain.

When a substituting atom is too small, it causes the
Introduction lattice to warp inward, similar to a vacancy
Point Defects
Vacancies
When a substituting atom is too large, it causes the lattice
Self-Interstitial
Impurities
to warp outward
Linear Defects Sufficiently small interstitial atoms may introduce no
Edge Dislocation
Screw Dislocation
strain, but sufficiently large interstitial atoms push the
Mixed Dislocations
lattice outward
Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 2.3 Impurities
2 Point Defects

Lecture 5

Introduction Some solid solutions give rise to the formation of a new phase,
Point Defects a structurally and chemically distinct region within the solution.
Vacancies
Self-Interstitial
Impurities

Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 2.3 Impurities
2 Point Defects

Lecture 5

Introduction

Point Defects The Hume-Rothery Rules for the formation of solid solutions
Vacancies
Self-Interstitial of two metals:
Impurities

Linear Defects
1 ∆r is sufficiently small: < 15%
Edge Dislocation
Screw Dislocation
2 Low ∆X
Mixed Dislocations

Interfacial
3 The same crystal structure in their respective pure states
Defects
Grain Boundaries
4 Valence: Metals with low valences tend to dissolve metals
Others
of high valences
Summary
Learning Outcomes
 2.3 Impurities
2 Point Defects

Lecture 5

Example
Introduction

Point Defects Would you predict more Al or more Ag to dissolve in Zn?

Vacancies
Self-Interstitial
Impurities

Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 2.3 Impurities
2 Point Defects

Lecture 5

Example
Introduction

Point Defects Would you predict more Al or more Ag to dissolve in Zn?

Vacancies
Self-Interstitial
Impurities
1 ∆r – favours Al
Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 2.3 Impurities
2 Point Defects

Lecture 5

Example
Introduction

Point Defects Would you predict more Al or more Ag to dissolve in Zn?

Vacancies
Self-Interstitial
Impurities
1 ∆r – favours Al
Linear Defects 2 ∆X – favours Al
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 2.3 Impurities
2 Point Defects

Lecture 5

Example
Introduction

Point Defects Would you predict more Al or more Ag to dissolve in Zn?

Vacancies
Self-Interstitial
Impurities
1 ∆r – favours Al
Linear Defects 2 ∆X – favours Al
Edge Dislocation
Screw Dislocation
Mixed Dislocations
3 Crystal structure –
Interfacial both are FCC, tie
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 2.3 Impurities
2 Point Defects

Lecture 5

Example
Introduction

Point Defects Would you predict more Al or more Ag to dissolve in Zn?

Vacancies
Self-Interstitial
Impurities
1 ∆r – favours Al
Linear Defects 2 ∆X – favours Al
Edge Dislocation
Screw Dislocation
Mixed Dislocations
3 Crystal structure –
Interfacial both are FCC, tie
Defects
Grain Boundaries 4 Valences – Al is more
Others
soluble due to higher
Summary
Learning Outcomes valence
 3 Linear Defects

Lecture 5

Introduction
Definition (Dislocation)
Point Defects
Vacancies
Self-Interstitial
A dislocation is a one dimensional crystal lattice defect around
Impurities
which atoms are misaligned.
Linear Defects
Edge Dislocation
Screw Dislocation Edge dislocation:
Mixed Dislocations
extra half-plane of atoms inserted in a crystal structure
Interfacial
Defects b perpendicular (⊥) to dislocation line
Grain Boundaries
Others Screw dislocation:
Summary spiral planar ramp resulting from shear deformation
Learning Outcomes
b parallel (||) to dislocation line
 3 Linear Defects

Lecture 5

Introduction

Point Defects
Vacancies
Self-Interstitial
Impurities

Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 3.1 Edge Dislocation
3 Linear Defects

Lecture 5
Edge dislocations occur when a plane (or a half-plane)
terminates within the crystal. The edge of plane is called the
Introduction
displacement line; here the displacement line points directly
Point Defects
Vacancies out/into the crystal structure.
Self-Interstitial
Impurities

Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 3.1 Edge Dislocation
3 Linear Defects

Lecture 5 Consider moving in a circular path around the displacement

line, shown below and left. Count the steps required: 5 up, 5
Introduction down, 5 right, and 4 left. If we consider directions of opposite
Point Defects direction to be of opposite sign, and sum them all up:
Vacancies
Self-Interstitial
X
Impurities steps = 5 (↑) + 5 (↓) + 5 (→) + 4 (←) = 1 (→)
Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 3.1 Edge Dislocation
3 Linear Defects

Lecture 5
Definition (Burgers Vector)

Introduction The Burgers vector is the sum of displacements in a closed

Point Defects path around a displacement line a crystal lattice. For a closed
Vacancies
Self-Interstitial
path L: X
Impurities
b= ∆x + ∆y + ∆z
Linear Defects
Edge Dislocation
L
Screw Dislocation
Mixed Dislocations Note that b is a vector quantity, and is expressed as [hkl] as
Interfacial any other lattice direction.
Defects
Grain Boundaries
Others
The summation performed in calculating the Burgers
Summary
Learning Outcomes
vector is also called a closed path integral
The Burgers vector is a measure of the degree of
displacement/strain on the lattice structure
Naturally, b = 0 for a perfect lattice
 3.1 Edge Dislocation
3 Linear Defects

Lecture 5

Introduction
The Burgers vector b is perpendicular to the displacement line
Point Defects
Vacancies
Self-Interstitial
Impurities

Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 3.2 Screw Dislocation
3 Linear Defects

Lecture 5

Screw dislocations arise with shear stress on the crystal

Introduction
lattice.
Point Defects
Vacancies
Self-Interstitial
Impurities

Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 3.2 Screw Dislocation
3 Linear Defects

Lecture 5

Introduction

Point Defects
Vacancies
Self-Interstitial
Impurities

Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 3.3 Mixed Dislocations
3 Linear Defects

Lecture 5
Most real dislocations are of mixed character
See below: the dislocation is screw dislocation at point A,
Introduction but as we follow the boundary of the dislocation, it
Point Defects becomes edge dislocation at point B
Vacancies
Self-Interstitial
Impurities

Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 4 Interfacial (Planar) Defects

Lecture 5

Introduction

Point Defects
Vacancies
Self-Interstitial
There are three interfacial defects and one edge case
Impurities
1 Grain boundaries
Linear Defects
Edge Dislocation
Screw Dislocation
2 Twin boundaries
Mixed Dislocations
3 Stacking Faults
Interfacial
Defects 4 Phase boundaries
Grain Boundaries
Others

Summary
Learning Outcomes
 4.1 Grain Boundaries
4 Interfacial (Planar) Defects

Lecture 5
As molten material cools, it solidifies
Introduction
First, small solid nuclei form, creating small crystals
Point Defects Crystals grow until they meet the boundaries of other
Vacancies
Self-Interstitial crystals
Impurities

Linear Defects
Extremely unlikely that a pair of crystal structures have
Edge Dislocation compatible orientations; boundaries are permanent
Screw Dislocation
Mixed Dislocations
Crystals become grains as material fully solidifies
Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 4.1 Grain Boundaries
4 Interfacial (Planar) Defects

Lecture 5
Grains can be equiaxed i.e. roughly the same dimension
in all directions
Introduction Grains can be columnar i.e. elongated in one direction
Point Defects
Vacancies
We sometimes add grain refiner to help nucleate small,
Self-Interstitial
Impurities
uniform equiaxed grains
Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes
 4.1 Grain Boundaries
4 Interfacial (Planar) Defects

Lecture 5

Introduction
misalignment keeps
Point Defects
crystals from forming
Vacancies continuous lattice
Self-Interstitial
Impurities
creates high energy
Linear Defects
Edge Dislocation
boundary; greater
Screw Dislocation
Mixed Dislocations
misalignment →
Interfacial greater energy
Defects
Grain Boundaries (relatively) high energy
Others
state means atoms in
Summary
Learning Outcomes grain boundaries are
more mobile and
reactive
 4.2 Others
4 Interfacial (Planar) Defects

Lecture 5 Twin Boundaries: Mirror reflections of atom positions of one

side of twin plane to the other side.
Introduction

Point Defects
Vacancies
Self-Interstitial
Impurities

Linear Defects
Edge Dislocation
Screw Dislocation
Mixed Dislocations

Interfacial
Defects
Grain Boundaries
Others

Summary
Learning Outcomes

Stacking faults: Occur when there is an error in the planar

stacking sequence e.g. for FCC metals, the normal sequence is
ABCABCABC; can become ACBABACB
 5 Summary

Lecture 5

Introduction Point, Linear, and Interfacial defects exist in solids

Point Defects Point defects: Vacancies, Interstitial atoms, Substitutional
Vacancies
Self-Interstitial
impurity atoms
Impurities Linear defects: Dislocations (Edge+Screw)
Linear Defects Interfacial defects: Grain boundaries, Twin boundaries,
Edge Dislocation
Screw Dislocation Stacking Faults
Mixed Dislocations

Interfacial
The equilibrium number vacancy defects depends on
Defects temperature
Grain Boundaries
Nv −Qv
Others
= e kT
Summary N
Learning Outcomes
Dislocation types include edge, screw, and mixed
 5.1 Learning Outcomes
5 Summary

Lecture 5

Introduction
1 You know the equation relating vacancy defect
Point Defects
concentration, activation energy, and temperature, and
Vacancies
Self-Interstitial
can use it predictively.
Impurities
2 You can define and identify the various types of point
Linear Defects
Edge Dislocation
defects in metal crystals (vacancies, interstitial and
Screw Dislocation
Mixed Dislocations
substitutional defects).
Interfacial 3 You can identify and reason about the interstitial sites in
Defects
Grain Boundaries FCC and BCC structures
Others

Summary 4 You can define and identify edge and screw dislocations in
Learning Outcomes
metal crystals and can estimate the corresponding Burgers
vectors for each.