Adama Science and Technology University

Introduction to Engineering Materials

(MScE2101)
Department of Materials Science and Engineering

Target Group: Second year

Academic year: 2023/2024

Instructor: Gebisa Bekele(PhD)

 Chapter-3 :
 Crystal Structures and Imperfections in Solids
Crystal Structure

Metallic Structure

Density Computations

Polymorphism and Allotrope

Crystallographic Points, Directions and Planes

Linear and Planer Density

Crystalline and Non-crystalline

Close-packed Structures

Anisotropy
 Crystal Structure
A crystal structure is made of atoms. A crystal lattice is made of
points. A crystal system is a set of axes. In other words, the structure
is an ordered array of atoms, ions or molecules.

Crystal Structure is obtained by attaching atoms, groups of atoms or

molecules. This structure occurs from the intrinsic nature of the
constituent particles to produce symmetric patterns.

A small group of a repeating pattern of the atomic structure is known

as the unit cell of the structure.

A unit cell is the building block of the crystal structure and it also
explains in detail the entire crystal structure and symmetry with the
atom positions along with its principal axes.

The length, edges of principal axes and the angle between the unit
cells are called lattice constants or lattice parameters.
 Crystal Structure
Unit cell can be defined as the smallest part of a component of the
crystal. A group of atoms, ions or molecules, which are arranged
together in a pure manner to build the crystal. The unit cells are
structured in three-dimensional space, which describes the bulk
arrangement of atoms of the crystal.
 Crystal Structure
 Crystal Systems
A Crystal System refers to one of the many classes of crystals, space
groups, and lattices.

Based on their point groups crystals and space groups are divided
into seven crystal systems.

The atomic lattice is a series of atoms that are organized in a

symmetrical pattern.

The atomic lattice is a series of atoms that are organized in a

symmetrical pattern.

It is possible to identify which crystal system they belong to. In a

Cubic System crystals are said to represent the element earth.
 Crystal Structure
 Seven Crystal system
 Crystal Structure
 Metallic Crystal Structures
Tend to be densely packed.

Have several reasons for dense packing:

 Typically, only one element is present, so all atomic radii are the

same.

 Metallic bonding is not directional.

 Nearest neighbor distances tend to be small in order to lower

bond energy.

Have the simplest crystal structures.

 Crystal Structure
 Metallic Crystal Structures
Cubic Unit Cells
 Crystal Structure
 Metallic Crystal Structures
 Cubic Unit Cells

The simple cubic (SC) unit cell can be imagined as a cube with an atom
on each corner. This unit cell is the simplest for people to understand,
although it rarely occurs in nature due to its low packing. SC has 1 atom
per unit cell, lattice constant a = 2r, Coordination Number CN = 6, and
atomic packing factor APF = 52%.

Actually there are no “common” materials with a simple cubic structure.

The only element that displays SC at regular temperature and pressure is
the rare, extremely radioactive Polonium (α-Po).

This is because SC has a low coordination number and low packing

factor. That means it is not a very stable structure.

Phosphorus, antimony, and some tellurium-based materials may also

have a simple cubic crystal structure in the right circumstances.
 Crystal Structure
 Metallic Crystal Structures
 Cubic Unit Cells
Simple Cubic Coordination Number
Coordination Number (CN) is the number of nearest neighbors that
each atom has.
 Crystal Structure
 Metallic Crystal Structures
 Cubic Unit Cells
Simple Cubic Lattice Constants
It is a cube with an atom on each corner. Using the hard sphere
model, which imagines each atom as a discrete sphere, the SC
crystal has each atom touch along the edge of the cube.
 Crystal Structure
 Metallic Crystal Structures
 Cubic Unit Cells
Simple Cubic Atomic Packing Factor
The Atomic Packing Factor (APF) is essentially the density of the unit
cell. Since we use the hard sphere model, each point inside the cell is
either part of an atom, or part of the void.
 Crystal Structure
 Metallic Crystal Structures
 Face-Centered Cubic (FCC) Unit Cell

The most common crystal structure is Face-Centered Cubic (FCC).

The crystal structure is based on the Bravais lattice of the same
name, with a single atom at each lattice point on the cube’s corners
and faces. FCC is one of the most stable crystal structures and has
the highest packing density. In some textbooks, FCC may also be
abbreviated as CCP, which stands for Cubic Close-Packed
 Crystal Structure
 Metallic Crystal Structures
 Face-Centered Cubic (FCC) Unit Cell

The Face-Centered Cubic (FCC) unit cell can be imagined as a cube

with an atom on each corner, and an atom on each face. It is one of
the most common structures for metals. FCC has 4 atoms per unit
cell, lattice constant a = 2R√2, Coordination Number CN = 12, and
Atomic Packing Factor APF = 74%. FCC is a close-packed structure
with ABC-ABC stacking.
 Crystal Structure
 Metallic Crystal Structures
 Face-Centered Cubic (FCC) Unit Cell
Common Examples of Face-Centered Cubic Materials

Since FCC is one of the most common crystal structures, there are
many materials to choose from!

Aluminum, calcium, nickel, copper, strontium, rhodium, palladium,

silver, ytterbium, iridium, platinum, gold, lead, actinium, and thorium
all have an FCC structure. This list is not comprehensive; FCC can
also be found in high pressure/temperature phases (like lanthanum),
solidified gases (like xenon), or in alloys like steel or cobalt-based
superalloys.
 Crystal Structure
 Metallic Crystal Structures
 Face-Centered Cubic (FCC) Unit Cell
Face-Centered Cubic Coordination Number

In a face-centered cubic crystal, each atom has 12 nearest neighbors

(NN). That’s the theoretical maximum number of NNs possible–each
of those NNs contributes a bond, giving the crystal structure very
high stability.
 Crystal Structure
 Metallic Crystal Structures
 Face-Centered Cubic (FCC) Unit Cell
Face-Centered Cubic Lattice Constants
 Crystal Structure
 Metallic Crystal Structures
 Face-Centered Cubic (FCC) Unit Cell
Face-Centered Cubic Atomic Packing Factor
 Crystal Structure
 Metallic Crystal Structures
 Face-Centered Cubic (FCC) Unit Cell
Interstitial Sites in Face-Centered Cubic
 Crystal Structure
 Metallic Crystal Structures
 Body-Centered Cubic (BCC) Unit Cell

It is one of the most common ways for atoms to arrange themselves

in metals.

The BCC crystal structure is based on the Bravais lattice of the same

name, with 1 atom per lattice point at each corner of the cube and the

center of the cube.

BCC is nearly close-packed and has great stability because of its

high number of nearest neighbors and next-nearest neighbors

Interstitial Sites in Face-Centered Cubic

 Crystal Structure
 Metallic Crystal Structures
 Common Examples of Body-Centered Cubic Materials

Since BCC is one of the most common crystal structures, there are

many examples to choose from!

Lithium, sodium, potassium, vanadium, chromium, iron, rubidium,

niobium, molybdenum, cesium, barium, europium, tantalum and

tungsten all have the BCC crystal structure. This list is not

comprehensive, and BCC can also appear as high

temperature/pressure phases, in solidified nonmetals, or in alloys.

 Crystal Structure
 Metallic Crystal Structures
 Body-Centered Cubic Coordination Number
 Crystal Structure
 Metallic Crystal Structures
 Body-Centered Cubic Lattice Constants
 Crystal Structure
 Metallic Crystal Structures
 Body-Centered Cubic Atomic Packing Factor
 Crystal Structure
 Metallic Crystal Structures
 Interstitial Sites in Body-Centered Cubic
 Crystal Structure
 Metallic Crystal Structures
 HCP Crystal Structures
HCP has a hexagonal unit cell, in which the top and bottom faces of
the unit cell consist of six atoms at a regular hexagons and surround
a single atom in the center.

And another plane that provides three additional atoms to the

unit cell is situated halfway between the top and bottom
planes.

Atoms touch one another along the basal plane

 Crystal Structure
 Metallic Crystal Structures
 Density Computations
Metallic materials have a higher density as compared to the density
of ceramic and polymeric materials.

The theoretical density  of metallic solids can be computed if

we know its crystal structure

nA

VC N A

Where , n = number of atoms associated with each unit cell

A = atomic weight
VC = Volume of unit cell
NA = Avogadro’s number (6.022 x 1023 atoms/mol)
 Crystal Structure
 Metallic Crystal Structures
 Density Computations
Number of atoms in unit cell, n = 2 (BCC); 4 (FCC); 6 (HCP)

Volume of the cell, Vc = a3 (FCC and BCC) Vc = 1.53a2c (HCP)

a = 22R (FCC); a = 4R/3 (BCC); a = 2R (HCP)

Example

Chromium has an atomic radius of 0.125 nm, an BCC crystal

structure, and an atomic weight of 52.0 g/mol. Compute its theoretical
density and compare the answer with its measured density.

Answer:

actual = 7.19 g/cm3

 Crystal Structure
 Metallic Crystal Structures
 What is the Difference Between Polymorphism and Allotropy?
Polymorphism means that a material can exist in more than one
solid-state (crystal) structure.

Allotropy is a subset of polymorphism that only applies to pure

elements.
 Crystal Structure
 Metallic Crystal Structures
 Polymorphism and Allotropy?
What is Polymorphism?

”polymorph” just by looking at it. “Poly-” means many and “morph”

means form. So polymorphism is the ability of a material to take
multiple forms (it can even be used in computer science, but about
code instead of matter).

Most materials can exist in solid, liquid, and gas states, so we need to
define form more strictly. In this case, we mean that a material can
exist as multiple kinds of solids.
 Crystal Structure
 Metallic Crystal Structures
 Polymorphism and Allotropy?
What is Polymorphism?

 all those roman numerals in

the blue area? Those are each
a different crystal arrangement
of ice (polymorph, not an
allotrope, because H2O is not a
single element). In chemistry
class you probably just
labelled the whole region
“solid” because chemists are
afraid of solids!
 Crystal Structure
 Metallic Crystal Structures
 Polymorphism and Allotropy?
Polymorphs of Carbon
 Crystal Structure
 Metallic Crystal Structures
 Polymorphism and Allotropy?
Polymorphs of Carbon
 Crystal Structure
 Metallic Crystal Structures
 Polymorphism and Allotropy?
Non-Carbon Polymorphism
 Crystal Structure
 Metallic Crystal Structures
 Crystallographic Points, Directions, and Planes
When dealing with crystalline materials, it often becomes necessary to specify a
particular point within a unit cell, a crystallographic direction, or some crystallographic
plane of atoms.

Three numbers or indices are used to designate point locations, directions, and planes.

The basis for determining index values is the unit cell, with a right-handed coordinate
system consisting of three (x, y, and z) axes situated at one of the corners and coinciding
with the unit cell edges,
 Crystal Structure
 Metallic Crystal Structures
 Crystallographic Points, Directions, and Planes
POINT COORDINATES: Any point within a unit cell specified as
functional multiple of the unit cell edge length

The position P specified by q r s, conventional, coordinates are not

separated by commas or any punctuation.
 Crystal Structure
 Metallic Crystal Structures
 Crystallographic Points, Directions, and Planes
POINT COORDINATES:

Example: Locate the coordinate (1/4 1 ½)

Specified point coordinate for all atoms positions for BCC Unit cell
 Crystal Structure
 Metallic Crystal Structures
 Crystallographic Points, Directions, and Planes

Crystallographic Directions: defined as a line directed between two

points, or a vector.
 Crystal Structure
 Metallic Crystal Structures
 Crystallographic Points, Directions, and Planes

Common Directions
 Crystal Structure
 Metallic Crystal Structures
 Crystallographic Points, Directions, and Planes

Example: Common Directions

 Crystal Structure
 Metallic Crystal Structures
 Crystallographic Points, Directions, and Planes

Crystallographic Planes
 Crystal Structure
 Metallic Crystal Structures
 Crystallographic Points, Directions, and Planes

Crystallographic Planes: three important plans

 Crystal Structure
 Metallic Crystal Structures
 Crystallographic Points, Directions, and Planes

Crystallographic Planes: parallel plans are equivalent

 Crystal Structure
 Metallic Crystal Structures
 Crystallographic Points, Directions, and Planes

Crystallographic Planes: Examples

 Crystal Structure
 Metallic Crystal Structures
 Crystallographic Points, Directions, and Planes

HCP Crystal

In determining the Miller-Bravais indices of a hexagonal unit

cell, a four miller indices (u v t w) are used.
 three a1, a2 and a3 axes in a single plane (basal plane)
 z-axis is perpendicular to the basal plane
  Crystal Structure
 Metallic Crystal Structures
 Crystallographic Points, Directions, and Planes

HCP Crystal

Similarly, the directional indices of a hexagonal unit cell are

obtained as follow:
1. Vector repositioned (if necessary) to pass through the origin
2. Read off the line projections in terms of unit cell dimensions a1, a2, and z.
3. Adjust to smallest integer values
4. Enclose in square brackets, no commas, for three–axis coordinates [u v
w].
5. Conversion to four indices system using equation below:

6. Adjust to smallest integer values, and enclose in square brackets [u

v t w].
  Crystal Structure
 Metallic Crystal Structures
 Crystallographic Points, Directions, and Planes

HCP Crystal

Similarly, the directional indices of a hexagonal unit cell are

obtained as follow:
1. Vector repositioned (if necessary) to pass through the origin
2. Read off the line projections in terms of unit cell dimensions a1, a2, and z.
3. Adjust to smallest integer values
4. Enclose in square brackets, no commas, for three–axis coordinates
[u v w].
5. Conversion to four indices system using equation below:

6. Adjust to smallest integer values, and enclose in square brackets

[u v t w].
 Crystal Structure
 Metallic Crystal Structures
 Linear and Planar Densities
LD is defined as the number of atoms per unit length whose centers
lie on the direction vector for a specific crystallographic direction.
Number of atoms
LD 
Length of direction vector

The units of linear density are reciprocal length (e.g., nm-1, m-1).

For example, let us determined the linear density of the [110]

direction for FCC crystal structure.

2 atoms 1
LD  
4R 2R
 Crystal Structure
 Metallic Crystal Structures
 Linear and Planar Densities
Planar Density (PD)

PD is the number of atoms per unit area that are centered on a

particular crystallographic plane.

Number of atoms
PD 
Area of plane

The units of planar density are reciprocal area (e.g., nm-2, m-2).

Determine the planar density of the (110) plane for FCC crystal
structure.

2 atoms 1
PD  
(4R)(2 2R) 4 2R 2
 Crystal Structure
 Metallic Crystal Structures
 Close-Packed Crystal Structures
The FCC and HCP structures have atomic packing factor of 0.74,
which is the most efficient packing of equal size spheres or atoms

ABABAB  HCP crystal structure

ABCABC  FCC crystal structure

 Crystal Structure
 Single Crystal and Polycrystalline
Any crystalline solids exist as either single crystals or polycrystalline

A single crystal is a solid in which the periodic and repeated

arrangement of atoms is PERFECT. This extends throughout the
specimen without interruption.

A polycrystalline solid, is comprised of a of many small crystals or

grains. The grains have d/t crystallographic orientation.
 Atomic mismatch b/n the grains are called GRAIN BOUNDARIES.
 Crystal Structure
 Anisotropy
When the properties of a material depend on the direction, it is
termed as anisotropy, and it is associated with the variance of atomic
or ionic spacing with crystallographic direction.

For instance, atoms along the edge of FCC unit cell are more
separated than along the face diagonal.

When the measured properties are independent of the direction of

measurement are isotropic.

The physical properties of single crystals of some substances

depend on the crystallographic direction in which measurements are
taken (anisotropy).

For polycrystalline materials, the physical properties depends

on the crystallographic orientations of the individual grains.
 Crystal Structure
 Anisotropy
random grain orientation  isotropic properties

grain with a preferred orientations anisotropic properties

The extent and magnitude of anisotropic effects in crystalline

materials are functions of the symmetry of the crystal structure.

the degree of anisotropy increases with decreasing structural

symmetry.

triclinic structures normally are highly anisotropic.

 Crystal Structure
 Anisotropy
random grain orientation  isotropic properties

grain with a preferred orientations anisotropic properties

The extent and magnitude of anisotropic effects in crystalline

materials are functions of the symmetry of the crystal structure.

the degree of anisotropy increases with decreasing structural

symmetry.

triclinic structures normally are highly anisotropic.

 Crystal Structure
 X-ray Diffraction and Bragg’s Law
Diffraction occurs when a wave encounters a series of
regularly spaced obstacles that

1. Capable of scattering the wave

2. Have spacing that are comparable in magnitude to the

wavelength.
One of the characteristics of a WAVE is the ability to undergo
INTERFERENCE. There are TWO types.
 Crystal Structure
 X-ray Diffraction and Bragg’s Law
When an incident beam of monochromatic x-rays of wavelength 
strikes this set of planes at angle such that the wave of the patterns
of the beam leaving the various planes are in phase, the constructive
interference occurs.
 Crystal Structure
 X-ray Diffraction and Bragg’s Law
For these rays to be in phase, the extra distance of travel of beam 2 is
( SQ + QT) must be an integral number of wavelength λ.

n= SQ + QT n= 1, 2, 3… (order of diffraction)

n= 2dhkl sin() Bragg's law

In most cases, the first order diffraction is used, so

= 2dhkl sin()

When an incident beam of monochromatic x-rays of wavelength  strikes

this set of planes at angle such that the wave of the patterns of the beam
leaving the various planes are in phase, the constructive interference
occurs.
 Crystal Structure
 X-ray Diffraction and Bragg’s Law
Diffraction Conditions for Cubic Unit Cells

The intensity of the x- ray is measured in x-ray tube as a function of

2

n = 2dhkl sin()
The inter spacing between layers in a cubic unit cell:
intensity

dhkl= n /2sin a
d hkl 
h 2  k 2  l2
2
2
 For BCC, diffraction occurs on planes whose Miller indices when
added (h + k + l) an even number. E.g., (110), (200), (211)
 For FCC, the principal diffraction planes are whose Miller indices are
either all even or all odd . E.g., (110), (200), (220), etc…
 For simple cubic, reflection from all (hkl) planes are possible.
 Chapter-4 :
 Imperfections in Solids

Introduction

Point defects

Impurities in solids

Dislocations – Line Defects

Interfacial – Planar Defects