G. S.

Mandal’s
Maharashtra Institute of Technology, Aurangabad
(An autonomous Institute)

Engineering Physics

Semester 1
Academic year 2023-24

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https://msestudent.com/resources/

Crystalline and Amorphous material

Lattice and unit cell
Miller indices
SC, BCC, FCC, diamond structure,
NaCl
Imperfections and Defects in solids By Benjah-bmm27 (talk · contribs) - Own work, Public Domain,
https://commons.wikimedia.org/w/index.php?curid=702423

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1. The structure of a crystal can be seen to be composed of a repeated element in
three dimensions. This repeated element is known as the unit cell. It is the
building block of the crystal structure.
2. A unit cell is a representative unit of the structure which on translational
repetation (by the basis vector(s)) gives the whole structure.
3. The term unit should not be confused with ‘having one’ lattice point or motif
(The term primitive or sometimes simple is reserved for that).
4. If the lattice points are only at the corners, the cell is primitive. Primitive unit
cell has one lattice point per cell.
5. Instead of full atoms (or other units) only a part of the entity may be
present in the unit cell (a single unit cell).

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What?
Crystal structure is a description of the ordered arrangement of atoms, and
molecules in crystalline molecules.
Why?
The internal structures of solids, the behavior of atoms and molecules within
solids gives the solids their observed properties.
The studies related to structures of solids led to the discovery of new and
unexpected physical properties.
Explains the properties of solid materials.
Explains the properties of a collection of atomic nuclei and electrons interacting
with electrostatic forces.

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 Crystalline materials are solids with an atomic structure based on a regular
repeated pattern.
The majority of all solids are crystalline.
Understanding the mechanical, electrical, magnetic properties of solids is right at
the heart of technology.

By Spirit469 - Own work, CC BY-SA 3.0,

https://commons.wikimedia.org/w/index.php?curid=23549036

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 Solids
Crystalline Amorphous
Regular repeating three-dimensional
Non-crystalline Solids made up of randomly
structure orientated atoms , ions, or molecules that
Sharp melting point : The intermolecular do not form defined patterns structures
forces holding the solid together are Amorphous materials do not have any long-
uniform, and the same amount of range order
thermal energy is needed to break every No particular melting point
interaction simultaneously Isotropic
Anisotropic Irregular or curved surfaces, do not have
Crystalline solids have well-defined sharp x-ray diffraction patterns
Examples : polymers, plastics, and glasses.
edges and faces, diffract x-rays
Examples: sodium chloride, diamond

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 We abstracted points from the shape:

Now we abstract further:

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There are two distinct types of unit cell: primitive and non-primitive.
Primitive unit cells contain only one lattice point, which is made up from the
lattice points at each of the corners.
Non-primitive unit cells contain additional lattice points, either on a face of the
unit cell or within the unit cell, and so have more than one lattice point per unit
cell.

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 A crystal is defined to be a repeating, regular array of atoms.
The fundamental repeating unit is referred to as the
basis.
How the basis repeats is specified by Identifying the
underlying lattice.
Crystal structure = lattice + basis

The structure of a crystal is a combination of following elements:

The lattice type, the lattice parameters, and the motif.
The lattice type defines the location of the lattice points within the
unit cell.
The lattice parameters define the size and shape of the unit cell.
The motif is a list of the atoms associated with each lattice point
along with their fractional coordinates relative to the lattice point.
https://www.doitpoms.ac.uk/tlplib/crystallography3/structure.php

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Miller Indices are the convention
used to label lattice planes.
This mathematical description
allows us to define accurately,
planes within a crystal, and
quantitatively analyse many
problems in materials science. Treatise on Crystallography (1839)

Miller Indices are a method of describing the orientation of a plane or set of planes
within a lattice in relation to the unit cell. They were developed by William
Hallowes Miller.
These indices are useful in understanding many phenomena in materials science,
such as explaining the shapes of single crystals, the form of some materials'
microstructure, the interpretation of X-ray diffraction patterns, and the movement
of a dislocation, which may determine the mechanical properties of the material.
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 Interplanar angle is given by
h1h 2  k1k 2  l1l 2
cos  
2 2 2 2 2 2
h1  k1  l1 h 2  k 2  l2

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12 of 48
Lattice
Lattice planes
planes

Exercises
Exercises

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Lattice
Lattice planes
planes

Exercises
Exercises

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Lattice
Lattice planes
planes

Exercises
Exercises

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Lattice
Lattice planes
planes

Exercises
Exercises

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Lattice
Lattice planes
planes

Exercises
Exercises

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Lattice
Lattice planes
planes

Exercises
Exercises

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Lattice
Lattice planes
planes

Exercises
Exercises

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Lattice
Lattice planes
planes

Exercises
Exercises

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Lattice
Lattice planes
planes

Exercises
Exercises

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Lattice
Lattice planes
planes

Exercises
Exercises

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Lattice
Lattice planes
planes

Exercises
Exercises

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Lattice
Lattice planes
planes

Exercises
Exercises

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 Lattice
Lattice planes
planes

Exercises
Exercises

https://www.doitpoms.ac.uk/tlplib/miller_indices/lattice_index.php

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 Crystallographic Planes
z
example a b c
1. Intercepts 1 1  c
2. Reciprocals 1/1 1/1 1/
1 1 0
3. Reduction 1 1 0 y
a b
4. Miller Indices (110)
x
example a b c z
1. Intercepts 1/2   c
2. Reciprocals 1/½ 1/ 1/
2 0 0
3. Reduction 2 0 0
y
4. Miller Indices (100) a b
x
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 Crystallographic Planes
z
example a b c
1/2 1 3/4 c
1. Intercepts 

2. Reciprocals 1/½ 1/1 1/¾

2 1 4/3 
 y
3. Reduction 6 3 4 a b
4. Miller Indices (634) x

Family of Planes {hkl}

Ex: {100} = (100), (010), (001), (100), (010), (001)
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Thermal properties of graphene: Fundamentals and
applications Eric Pop , Vikas Varshney , and Ajit K.
Roy, MRS BULLETIN, VOLUME 37, DECEMBER 2012,
1273, 10.1557/mrs.2012.203

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Metals deform along the
closest pack directions or
closest packed slip planes.

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Why are planes in a lattice important?
Determining crystal structure
Diffraction methods measure the distance between parallel lattice planes of atoms.
This information is used to determine the lattice parameters in a crystal.
Diffraction methods also measure the angles between lattice planes.
Plastic deformation
Plastic deformation in metals occurs by the slip of atoms past each other in the crystal.
This slip tends to occur preferentially along specific crystal-dependent planes.
Transport Properties
In certain materials, atomic structure in some planes causes the transport of electrons
and/or heat to be particularly rapid in that plane, and relatively slow not in the plane.
Graphite: heat conduction is more in sp2-bonded plane.
YBa2Cu3O7 superconductors: Cu-O planes conduct pairs of electrons(Cooper pairs)
responsible for superconductivity, but perpendicular insulating.

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Many phenomena in materials are associated with or occur preferentially on specific
crystallographic planes.
For example, brittle cleavage cracks readily nucleate and grow on (100) planes in MgO
crystals.
Silicon oxidizes more rapidly on the (111) plane than on the (100) plane.
Crystal growth is frequently favored on one plane relative to others.
Microelectronic (e.g., transistor) and optoelectronic (e.g., laser) device fabrication can be
reliably accomplished only on specific semiconductor planes.
Regardless of application, the important planes are usually the most atomically dense ones
which are also ones of low index.

Miller indices does the following:

 Avoids infinities in the indices (intercepts of (1, , ) becomes (100) index).
 Avoids dimensioned numbers, Instead we have multiples of lattice parameters along the
a, b, c directions (this implies that 1a could be 10.2Å, while 2b could be 8.2Å).

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Coordination number –the number of nearest neighbour atoms or ions surrounding
an atom or ion.
1. The simple cubic has a coordination number of 6
2. The body-centered cubic (bcc) has a coordination number of 8
3. The face-centered cubic (fcc) has a coordination number of 12

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Packing fraction of sc
There are 8 atoms present in a unit cell on every corner, number of
1
8* 1
atoms per unit cell 8
Let ‘a’ be the edge length of the unit cell and r be the radius of sphere.
The spheres are touching each other along the edge
Therefore a = 2r
No. of spheres per unit cell = 1/8 × 8 = 1
Volume of the sphere = 4/3 πr3
Volume of the cube = a3= (2r)3= 8r3
% occupied = 52.4 %
Polonium

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Packing fraction of bcc
1
There are 8 atoms present in a unit cell on every corner + one atom at 8*  1 2
the centre 8

Unit cell of bcc structure side is a.

The radius of atom present in unit cell = r
FD surface diagonal = b and body diagonal AF = c

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Chromium, tungsten, Molybdenum, and niobium

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There are 8 atoms present in a unit cell on 1 1
8 *  * 6 4
every corner + one atom at the surface 8 2

The side of an unit cell = a

And diagonal AC = b

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Number of atoms contributed by the corner atoms to an unit cell is 1/8×8 =1
Number of atoms contributed by the face centred atoms to the unit cell is 1/2 × 6 = 3
The atoms inside the structure =4
Total number of atoms present in a diamond cubic unit cell is 1 + 3 + 4 = 8
Since each carbon atom is surrounded by four more carbon atoms, the co-ordination
number is 4

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 C
2r a
4
A B
a a
4 4
D

Packing fraction = 8 x 4/3 × π × r3/ a3

The radius of an atom r is equal to √3 x a/8
√3 x π/16 = 0.3401

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Defects are small impurities in otherwise perfect crystals.
When describing crystalline solids we usually say that they exhibit a
periodic crystal structure (a Bravais lattice), i.e. the cells (atoms or
molecules) are arranged in a repeating pattern, which is
symmetrical to discrete translations (determined by the unit cell's
size).
However, in nature we often see that the arrangement isn't perfect,
and that some cells are misplaced (or missing) - this can happen at a
single point in the lattice, or in large areas such as lines and even
planes.

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Single point defects: these include vacancy defects and interstitial defects.

Vacancy defects are lattice sites which would be occupied in a perfect

crystals but are vacant. This can be found occurring naturally, but can also
be created in laboratory using irradiation.

Interstitial defects are lattice sites which should be empty, but are
occupied by an atom.

Line and plane defects: these include dislocations, grain boundaries and
other bulk defects.

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Dislocations happen when a line of atoms (rather than a single one) is misaligned.

Dislocations are commonly divided into edge dislocations - dislocations that appear when a
plane is terminated abruptly in the middle of the crystal - and screw dislocations - which are
hard to visualize, but can be described as structure with a helical path traced around the
dislocation line.

Grain boundaries areas in the crystal where its crystallographic direction suddenly changes.

Bulk defects are normally described as macroscopic defects (such as cracks) or a cluster of
other defects (e.g. a void which is a cluster of vacancies).

Pores can greatly affect optical, thermal, mechanical properties.

Cracks can greatly affect mechanical properties.
Foreign inclusions can greatly affect electrical, mechanical, optical properties.

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 Imperfections in solids

Point defects Line defects

Deviation from ideal Deviation from ideal

arrangement around a arrangement in entire rows
point or an atom. of lattice points.

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Stoichiometric /
Intrinsic / Impurity Non-stoichiometric
Thermodynamic
Does not disturb the Arises when foreign atoms are Deviates from the
Stoichiometry of solids present in the lattice site. Stoichiometry of solids

Vacancy Interstitial Frankel Schottky

•Arises when lattice •Arises when an extra •Ions smaller in size •Arises when lattice
constituent particles dislocates from its sites are vacant
sites are vacant.
occupy interstitial normal site to an •Density decreases
•Density decreases
site. interstitial site •Shown by ionic solids
•Shown by non-ionic •Density does not
solids •Density increases
•Shown by non-ionic change
solids •Shown by ionic solids

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 Non-stoichimoetric

Stoichiometry of the solid is disturbed

Metal excess Metal deficit

•absence of anions at •absence of cations at

specified places specified places
•or the inclusion of •or the inclusion of extra
extra cations anions

https://www.nature.com/articles/srep00623
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