ME/MF F213 Materials Science and Engineering

Lecture 2

BITS Pilani Murali Palla

I/C: Sachin U. Belgamwar
Pilani Campus
Module 2: Atomic Scale Structure
of Materials
2. Basic crystalline structure of L2.1 Bravais lattice, unit cell, T 3.1- Understanding
solids, miller indices for arrangement of atoms in 3.8. the relationship
planes, directions, planer common crystal structure RL.M2. between crystal
density, linear density and 1LI structure and
properties of solid influenced L2.2. Miller indices for planes T 3.8- property. Effect
by crystal structure. and directions, identification 3.16 of close packed
of miller plan and directions. RL.M2l plan and
Determination of close packed 2 and direction on slip
plan, close packed directions, M2L3 system.
slip system and influence of Deformation
crystal structure on properties behaviors of
of materials different
T2. Exercise problems on T3 crystalline
crystal structure and its materials.
influence on properties.

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Structure at nanometer
scale

< 0.1 nm
Electronic
structure

Crystal structure
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 Atomic Movie

Wiki
While the film was used by the researchers as a fun way to get students interested in science, it
grew out of work that could increase the amount of data computers could store. In 2012 they had
demonstrated that they could store a bit of computer memory on a group of just 12 atoms instead
of a million, the previous minimum. [5] If it became commercially viable, "You could carry around, not
just two movies on your iPhone," Heinrich said in a companion video about the film's production,
"you could carry around every movie ever produced." [6],

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Molecular Structures

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Structure at micron scale

Imaging Techniques:

Optical Microscopy > 0.2 μm

Scanning electron microscopy > 10 nm

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Structure at the macroscale

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States of aggergation in
solids

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Bravais lattice

• Bravais Lattice is named after Auguste Bravais 

• B. Lattice is an infinite array of discrete points in 3D space
generated by a set of discrete translational vectors.

• a, b, c, α, β, γ
are the lattice constants

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14 Bravais Lattices

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Unit Cell

• The smallest building block of a crystal, consisting of

atoms, ions, or molecules, whose geometric
arrangement defines a crystal's characteristic symmetry
and whose repetition in space produces a crystal lattice.
• Unit cell is not necessarily unique. The unit cell with
exactly one lattice point is known as primitive cell.
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Crystal Structure
• Most of the solid materials exhibit periodic arrangement of
atoms/ions/molecules and show translational symmetry.
• Materials which exhibit long range translational symmetries are known as
crystalline materials. They can either be single crystals or polycrystals
• Solid Materials that do not crystallize, which do not form periodic array of
groups, are referred to as amorphous solids or glasses.

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Discussion points
• What determines the crystal structure in materials? Does
atomic bonding play any role?
Some examples of predicting structures in ionic solids.
• How do we classify crystal lattices?
(7 Crystal systems and 14 Bravais Lattices)
• Computations on lattice geometries:
(1) Denoting the directions and planes in lattices:
Miller Indices.
(2) Determine the packing efficiency of various crystal
structures.
(3) Compute the density of a material.

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Crystal structures in Ionic
Solids
Pauling's rules are five rules published by Linus Pauling in
1929 for predicting and rationalizing the crystal
structures of ionic compounds.

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Pauling’s rules

Cation /Anion Coordination Polyhedron

Ratio number
<0.155 3 Triangle
0.155 - 0.225 4 Tetrahedron
0.225 - 0.414 6 Octahedron
0.645 - 0.732 8 Cube

Na-Cl structure Cs-Cl structure

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 Inter lattice spaces
➢A simple cubic unit cell has a single cubic void in the center.

➢A body-centered cubic unit cell has 6 octahedral voids located at

each face center, and 12 at the midpoint of each edge for a total
of six net octahedral voids.
Additionally, there are a total of twelve net tetrahedral voids.

➢A face-centered cubic unit cell has eight tetrahedral voids Tetrahedral sites
inside fcc structure
located midway between each corner for a total of eight net
tetrahedral voids. Additionally, there are twelve octahedral voids
located at the midpoints of the edges of the unit cell as well as one
octahedral hole in the very center of the cell, for a total of four
net octahedral voids

Octahedral sites
inside fcc structure

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Analysis of Diamond
Structure

ZnS
Identify the crystal lattice and basis for the above structures

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Flourite Structure

crystal structures

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Ceramic Structures

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Crystal structures in Metals

•Metals tend to crystallize in close

packing structures
•Looking at the hard sphere model, two
possible close packing configurations can
be visualized.
•Stacking sequence of ABABAB results in
HCP structure.
•Stacking sequence of ABCABCABC
results in FCC structure.
•Most of the metals also have BCC
structure.

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Computations on Lattices
Miller indices of direction

• Miller indices for directions

1. Choose a point on the direction as the origin.
2. Choose a coordinate system with axis parallel to the lattice vectors.
3. Find the coordinates of another point on the direction in terms of a, b &
c.
4. Reduce the coordinates to the smallest integers. u, v, w
5. Enclose the numbers in square brackets. [u v w]
6. Negative numbers are represented by bar BITS Pilani, Pilani Campus
Computations on Lattices
Miller indices of direction

• Miller indices for directions

1. Choose a point on the direction as the origin.
2. Choose a coordinate system with axis parallel to the lattice vectors.
3. Find the coordinates of another point on the direction in terms of a, b &
c. j h
4. Reduce the coordinates to the smallest integers. u, v, w
5. Enclose the numbers in square brackets. [u v w]
6. Negative numbers are represented by bar BITS Pilani, Pilani Campus
Computations on Lattices
Miller indices of direction

• Miller indices for directions

1. Choose a point on the direction as the origin.
2. Choose a coordinate system with axis parallel to the lattice vectors.
3. Find the coordinates of another point on the direction in terms of a, b &
c. j h
4. Reduce the coordinates to the smallest integers. u, v, w
5. Enclose the numbers in square brackets. [u v w]
6. Negative numbers are represented by bar BITS Pilani, Pilani Campus
Example

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Computations on Lattices
Miller indices of planes

• Miller indices for directions

1. Select a crystallographic coordinate system with origin not on the plane.
2. Find the intercepts along the coordinate axes.
3. Take reciprocals and reduce the reciprocals to the smallest integers.
4. Enclose the numbers in square parenthesis. (h k l)

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Example

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Miller indices for hexagonal
lattice

a2
a1

a2

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Example

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Summary

• We have seen the structures of various materials at

varied length scales
• Concept of Bravais lattice is discussed.
• Performed some computations with lattice geometries
Home practice
• Determine the packing efficiencies of different crystal
structures
• Determine the miller indices of the directions in cubic
and hexagonal lattices
• Predict the structure of an ionic solid

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Crystal defects

• Zero dimensional: Vacancies, Substitutional, Interstitials

• One dimensional: Dislocations, Edge and Screw
• Two dimensional: Grain boundaries, Surfaces, Interfaces
• Three dimensional: Voids, Precipitates, Inclusions

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