Crystal Structures

By
Dr. Goutam Nandi
Mechanical Engineering Dept.
Jadavpur University
Solids
• The physical structure of solid materials depends on—
1. Arrangements of the atoms, ions or molecules
2. The bonding forces between them
Amethyst Crystal

• Solids are broadly categorized into—

• Crystalline  Composed of well-defined crystals or grains
E,g.: NaCl, Amethyst (SiO2), etc.
• Amorphous  no clearly defined shape
E.g.: plastic, gel, etc.

Chalk Powder
Crystalline vs Amorphous
A certain solid
may exist in
Crystalline or
Amorphous forms,
depending on the
nature of
arrangement of
particles.
Ideal Crystal
• An ideal crystal is a periodic array of structural units, such as atoms
or molecules.

• It can be constructed by the infinite repetition of these identical

structural units in space.

• Structure can be described in terms of a lattice, with a group of

atoms attached to each lattice point. The group of atoms is the basis.
Unit Cells & Lattice
• small repeating entity of the atomic structure. It is the basic building
block of the crystal structure. It defines the entire crystal structure
with the atom positions within.
• Lattice: 3D array of points coinciding with
atom positions (center of spheres)
Types of Unit Cells
Simple Cubic
• The simple cubic unit cell is the simplest repeating unit in a simple
cubic structure. Each corner of the unit cell is defined by a lattice
point at which an atom, ion, or molecule can be found in the crystal.
• each corner atom is shared by 8 differenent unit cells.
Body-Centred Cubic (BCC)
• In a body centered cubic unit cell, each corner is
occupied by an identical particle and in addition
to that one atom occupies the body centre.
• Those atoms which occupy the corners do not
touch each other, however they all touch the
one that occupies the body centre. Hence, each
atom is surrounded by eight nearest neighbours
and coordination number is 8.
• An atom present at the body centre belongs to
only to a particular unit cell i.e unshared by
other unit cell.
 Body-Centred Cubic (BCC)

Examples of BCC materials: Cr, W, Fe(alpha), Molybdenum, Tantalum, etc.

Face-Centred Cubic (FCC)
• In a face-centered cubic unit cell, identical
atoms lie at each corner as well as in the
centre of each face. Those atoms in the corners
touch those in the faces but not each other.
• The atoms in the face centre is being shared by
two unit cells, each atom in the face centers
makes (1/2) contribution to the unit cell.
• The face-centered cubic (fcc) has a coordination
number of 12
Face-Centred Cubic (FCC)
Face-Centred Cubic (FCC)

Examples: aluminium, copper, nickel, gamma iron, gold, silver, etc.

Hexagonal Close Packed (HCP)
• The hcp structure has three layers of atoms. In each
the top and bottom layer, there are six atoms that
arrange themselves in the shape of a hexagon and a
seventh atom that sits in the middle of the hexagon.
• The hexagonal structure of alternating layers is
shifted so its atoms are aligned to the gaps of the
preceding layer.
• The atoms from one layer nest themselves in the
empty space between the atoms of the adjacent
layer.
• The coordination number of the atoms in this
structure is 12.
• Examples include beryllium, cadmium, magnesium,
titanium, zinc and zirconium
Hexagonal Close Packed (HCP)
Coordination Number
• The coordination number of a central
atom in a molecule or crystal is the
number of atoms, molecules or ions
bonded to it.
• The coordination number of an atom in
a molecule or polyatomic ion is found by
counting the number of atoms bound to
it
• For FCC and HCP systems, the
coordination number is 12. For BCC it's 8.
Atomic Packing Factor
• Atomic Packing Factor (APF) is the fraction of volume occupied by atoms
in a unit cell.
• It depends on the crystal structure, i.e., how close-packed the atoms are.
• It is also known as the packing efficiency of a crystal.
• The atomic packing factor of a unit cell explains many properties of
materials. For example, metals with a high APF will have a higher
"workability" (malleability or ductility), similar to how a road is smoother
when the stones are closer together, allowing metal atoms to slide past
one another more easily.
Atomic Packing Factor (Calculation)

Simple Cubic Unit Cell

Atomic Packing Factor (Calculation)

BCC Unit Cell

Calculate APF for FCC & HCP unit cells

FCC Unit Cell HCP Unit Cell

Important Properties of Unit Cell
Density Computations
• A knowledge of the crystal structure of a metallic solid permits
computation of its theoretical density through the relationship

ρ=
Where
n = number of atoms associated with each unit cell
A = atomic weight
V = volume of the unit cell
N = Avogadro’s number (6.023x1023 atoms/mol)
Practice Problems
Q.1) Calculate the volume of an FCC unit cell in terms of the atomic radius R.
Hint:
The atoms touch one another across a face-diagonal
(the length of which is 4R). ‘a’ is the edge length of the unit cell

Q.2) Copper has an atomic radius of 0.128nm, an FCC

crystal structure and an atomic weight of 63.5 g/mol.
Compute the theoretical density of Copper.

Q.3) Iron has an atomic radius of 0.124nm, an BCC crystal structure and an
atomic weight of 55.85 g/mol. Compute the theoretical density of Iron.

Q.4) An atom (atomic weight is 24g/mol) has an HCP crystal structure with the
atomic radius of 0.160nm, and the c/a ratio of 1.624. Please calculate APF and
density.
Miller indices
• Miller Indices are a group of
smallest integers used to
represent the directions and the
planes in a crystal
• The indices of a crystal plane
(h,k,l) are defined to be a set of
integers with no common factors,
inversely proportional to the
intercepts of the crystal plane
along the crystal axes:
Crystallographic Directions
Crystallographic Directions
Crystallographic Directions
Crystallographic Planes
Crystallographic Planes
Crystallographic Planes with Negative Intercept
Family of Crystallographic Planes
Practice Problems
Atomic Densities

Why is it important?

Properties, in general, depend

on linear and planar density

Slip occurs on planes that have

the greatest density of atoms in
direction with highest density

Planar density is a measure of packing density in crystals.

Linear Density Calculation for FCC
Planar Density Calculation for FCC
Practice Problems
• Assuming one atom per atomic basis, derive linear density
expressions for FCC [100] and [111] directions.

• Find the Linear Density for BCC [110] and [111] directions. In both
cases you can leave the result in terms of atomic radius R.

• Derive planar density expression for FCC (100) and (111) planes.

• Find the planer density of BCC (110) and (111) planes. You may leave
you answer in terms of atomic radius R.
Crystallographic Defects
• The arrangement of the atoms in all materials contains imperfections
which have profound effect on the behaviour of the materials (physical &
mechanical properties)
• Crystallographic defects are interruptions of regular patterns in crystalline
solids.
• They are common because positions of atoms or molecules at repeating
fixed distances determined by the unit cell parameters in crystals, which
exhibit a periodic crystal structure, are usually imperfect.
 Point defects  0D
 Line defects  1D
 Surface Imperfections  2D
 Volume Defects  3D
Types of Crystal Defects
Point Defects
• TYPES:
(a) Vacancy Vacancy Interstitialcy
(b) Interstitialcy
(c) Cation-Anion Divacancy (Schottky Imperfection)
(d) Vacancy-Interstitialcy Pair (Frenkel Imperfection)

Schottky Imperfection in NaCl structure Frenkel Imperfection in NaCl structure

Line Defects
• Dislocations are defects that
cause lattice distortions centered
around a line
• Two Types:
(a) Edge Dislocation
(b) Screw Dislocation

• Edge Dislocation:
It is created by the insertion of
an extra half-plane of atoms in
a crystal
Line Defects
• Screw Dislocation:
It is formed in a perfect crystal by applying upward and downward
shear stresses to regions of a perfect crystal that have been separated
by a cutting plane—this forms a spiral ramp of distorted atoms.
Burgers Vector
• Burgers vector represents the magnitude
and direction of the lattice distortion
resulting from a dislocation in a crystal
lattice.
• In edge dislocation, Burgers vector is
perpendicular to the dislocation line and
in screw dislocation, Burgers vector is
parallel to the dislocation line.
• For mobile dislocation, the direction of
the vector is usually on one of the most
packed crystallographic planes (slip
planes) and always in the most packed
crystallographic directions (slip
directions). The slip plane is the plane that
contains both the Burgers vector and the
dislocation line.
Slip & Slip Systems
• The movement of dislocations
allow atoms to slide over each
other at low stress levels and is
known as glide or slip
• A slip system describes the set of
symmetrically identical slip planes
and associated family
of slip directions for which
dislocation motion can easily
occur and lead to plastic
deformation.
• A slip plane and a slip direction
together constitute a slip system.
Schematic view of slip mechanism
Number of Slip Systems

A scanning electron
micrograph of a single crystal
of cadmium deforming by
dislocation slip on 100 planes,
forming steps on the surface
Twinning
• A twin is defined as a region in which a mirror
image of the structure exists across a plane or a
boundary
• Twin boundaries are formed when a material is
permanently or plastically deformed (deformation
twin). They can also appear during
recrystallization process in which atoms reposition
themselves in a deformed crystal (annealing
twin).
• Twin boundaries form in pairs.
• Twin boundaries tend to strengthen a material.
• Materials with fewer slip systems (HCP) are more
likely to exhibit twinning plasticity.
Twinned Crystals

Twinned Pyrite Twinned fluorite crystals

Slip vs Twinning

Slipped Quartz Crystal Twinned Quartz Crystal

Surface Defects
• Surface defects may arise at the boundary between two grains, or
small crystals, within a larger crystal. The rows of atoms in two
different grains may run in slightly different directions, leading to a
mismatch across the grain boundary.

Stacking Faults
Grain Boundaries
Bulk Defects
• Bulk defects are also referred to as 3-
dimensional defects and interfere with the
lattice structure to a greater extent than the
planar defects.
• Examples of macroscopic bulk defects are Void
pores, cracks, or inclusions.
• Voids — small regions where there are no
atoms, and which can be thought of as clusters
of vacancies.
• Impurities can cluster together to form small
regions of a different phase. These are often
called precipitates.
Precipitates
Thank You