Dibyajyoti Ghosh

DMSE, IIT Delhi

Introduction to Materials Science and

Engineering

Introductory Lecture
02/01/2024

SaifulIslam
Size Matters
May 30, 2004 1
 Course Roadmap
❑ Introduction: Structure at different length-scale, Structure-property
relation
❑ Crystal Structure:
Concept of lattice and motif, concept of unit cell, Bravais
lattices, symmetry, crystal systems, crystallographic positions,
planes and directions, atomic hard sphere models, close
packing, voids, allotropy and polymorphism
❑ Crystal structure determination: Basics of X-ray diffraction
❑ Phase Diagram: Phase rule, single component system, binary phase
diagram, Lever rule, typical phase diagram
❑ Defects in solids: Point defects, interfaces, and volume defects
 Suggested Readings

Materials Science and Materials Science and

Engineering, Callister Engineering, V Raghavan

Introduction to Materials
Science for Engineers,
Shackelford
Crystals and Crystal structures,
R.J.D. Tilley, John Wiley and Sons

Introduction to
Solid State Physics
C Kittle

Elementary Crystallography, M.J.

Elements of X-ray Diffraction,
Burger, Wiley
B.D. Cullity, Prentice Hall 3
Lecture 2

03/1/2024
 Materials: It’s everywhere

Human-made Materials
 Materials: Why so costly?

https://www.nms.ac.uk/explore-our-
collections/resources/from-minerals-
to-your-mobile/
Materials Failure !!!!!!
 Materials Properties: The Key
The successful utilization of materials requires that they
satisfy a set of properties.
Properties of Materials
 Common Materials: Different Types

Polymer: composed of very

Metal: opaque, shiny elements large molecules, called
that are good conductors of macromolecules, that are
heat and electricity multiples of simpler
chemical units called
monomers

Ceramic: neither metallic

nor organic; typically, hard
and chemically non-
reactive (Al2O3, SiO2, SiC)
 Common Materials: Different Types

Alloy: an admixture of Glass: amorphous solid,

metals, or a metal mostly transparent,
combined with one or more resistant to heat,
other elements. chemically inert

Composite: a combination of
two materials with different
physical and chemical
properties
Ceramic matrix
composite Engineered wood
Materials with different Electrical conduction

Conductors Semiconductors Insulators

Materials with different ductility

Ductile Brittle
Can change the nature dramatically under external influences
Common Materials: Different Properties
Stiffness Strength

Resistance to fracture Electrical conductivity

 Why we need to study materials?
➢ Almost all engineering fields deal with a design problem
involving materials sooner or later
➢ Examples: Aviation, electronics
➢ Problem → Selecting right material for application
 Why we need to study materials?

➢ Selecting a material for application

❑ In-service conditions
❑ Deterioration
❑ Finished product cost
In-service conditions
Deterioration
Finished Product Cost
 The Materials Tetrahedron

Processing determines structure, structure determines

properties, and properties determine performance

The materials tetrahedron addresses only the middle portion of

the life cycle; production of the metal and the disposal or
recycling of the metal

https://pubs.acs.org/doi/10.1021/acs.jchemed.9b00016
 The Materials Tetrahedron

Retains all the features of its original form but

incorporates a sustainability/criticality component

❑ Sustainability ensures the entire life cycle of the metal is

considered,
❑ Criticality component addresses the issues of supply and
demand challenges for the metal in question.
 Structure of Materials
What is Structure?
Quantitative description of arrangement of internal
constituents in a material at different length scales
➢ Deal with the question how materials are built.
➢ Level of details depend on the length scale

From Prof. J. Jain

Structure of Materials: States

Atomic Structure

State

gas solid liquid

Crystal

Amorphous

Quasicrystal

Intermediate states are also possible

 Structure at different length scales
❖ Macrostructure
❖ Microstructure
❖ Nanostructure
❖ Crystal structure
❖ Electronic structure
❖ Nuclear structure

Macrostructure Microstructure
Nanostructure
(>100m) (100 m – 100nm)
(100 nm – 1nm)
www.nanoamor.com
Structure at different length scales
Crystal Structure
(1nm – 0.1nm)

Electronic and Nuclear Structure (~10-5 nm)

Watch the video: Power
of ten
https://www.youtube.co
m/watch?v=0fKBhvDjuy0
&t=415s
 Why do we need to understand the
structure of materials?

Structure of materials determines the

properties and performance of those

Mechanical, electrical, thermal,

magnetic, optical, chemical
Why do we need to understand the structure of
materials?
Choosing most suitable materials for targeted application

Initial set of candidate materials

With suitable properties

Long-term chemical stability

Economically feasible

Best preforming candidates

 Structure-Property Relationship
Allotropes:
Al2O3: Different crystal
Different microstructure structures

Phosphorus
Small
Large Small
crystals
single single
with pores
crystal crystals
(scattering)
(partial
scattering)
 Structure-Property Relationship

Change in constituent →
tuned electronic structure → conductivity changes
 Structure-Property Relationship
Structures Properties

❖ Chemical
❖ Microstructures ❖ Thermal
❖ Nanostructures ❖ Mechanical
❖ Crystal structures ❖ Electrical
❖ Electronic structures ❖ Magnetic
❖ Optical
What exactly determine the properties?

❖ Composition
❖ Phase present
❖ Distribution of phases
❖ Defects: point-defects, impurities
Lecture 3

05/01/2023
 So Far …

❖ What is material? What are the types?

❖ What is structure?
❖ Length scale dependent structure
❖ Why we need to know structure of materials?
❖ Structure-Property relationship
 Atomic Structure
Geometrical atomic arrangements and the interactions

Many important functional properties of solid

Numerous examples from modern-day materials science

Formamidinium
lead iodide
(FAPbI3)
 Atomic Structure of Materials
Focusing on the atomic structure of materials
Crystalline Materials: The Non-crystalline Materials:
atoms are arranged in a Lack a systematic and
regular and repeating regular arrangement of
manner across the space. It atoms or ions over relatively
can be 3D, 2D, or 1D large distances (on an
structure. Long-range atomic scale). Different
ordering number of neighbors.

STM images of silica bilayers

Nature Photonics 12, 392–396 (2018) BaTiS3 J. Phys. Chem. C 2012, 116, 38, 20426
 Crystalline Materials

Regular ordered
arrays of
components

STM image of The positions of the atoms,

Platinum surface molecules, or ions, are essentially
fixed in space, rather than in motions

How are crystal structures described and

classified?
How are atoms arranged in space?
 The Space Lattices: Bravais Lattices
Space Lattice: Arrangements of points in space in
periodically repeating patterns.
Every point has surroundings identical to that of every other
point in the array.

a and b fundamental translation vectors

 The Space Lattices

(i) parallelogram (a ≠ b,  ≠ 90) (ii) simple rectangle (a ≠ b,  =

90), (iii) area-centered rectangle (or rhombus), (iv) area-
centered hexagon. (a=b,  = 120), (v) simple square (a=b,  =
90),
 The Space Lattices
Generate the lattice from any repeating pattern

▪ Choose an arbitrary reference point

▪ Examine its environment
▪ mark in all the points in the pattern that
are identical to the chosen reference
point
▪ The set of identical points is the lattice
Space Lattice

The surroundings of
each lattice point
must be identical
 Crystal and Lattice
Lattice: A 3D periodic arrangement of points;
it’s a geometrical concept
Crystal: A 3D periodic arrangement of atoms;
it’s a physical object

Crystal = Lattice + Motif or Basis

Motif or Basis: Atom or group of atoms that
are located upon the points of lattice

Lattice → How to repeat

Motif/Basis → What to repeat
 Crystal and Lattice
Lattice → How to repeat
Motif/Basis → What to repeat

Lattice Crystal Structure

 Unit Cell

❖ The structure of a crystal can be seen to be composed of a

repeated element in two/three dimensions. This repeated
element is known as the unit cell.
❖ We define the unit cell in terms of the lattice (set of identical
points).
❖ The crystalline lattice can be reproduced by translation of the unit
cell; without rotation and without gaps or overlaps
 Unit Cell

❖ For a substance containing more than one kind of atom, the ratio
of atoms in the unit cell must be the same as in the entire crystal.
❖ Commonly, unit cell is parallelogram in 2D and parallelepiped in
3D
❖ Unit cell for a lattice is not unique: there are an infinite number of
possible unit cells.
❖ In general, the unit cell is chosen such that it is the smallest unit cell
that reflects the symmetry of the structure

https://www.doitpoms.ac.uk/tlplib/crystallography3
/unit_cell.php
 Unit Cell: Not possible

It is not possible to fill the area of a plane with

a connected array of pentagons. We can,
however, fill all the area of a plane with just
two distinct designs of “tiles” or elementary
polygons.
Symmetry
Symmetry
 Symmetry: Why Important?
• Grouping together molecules that possess the same set of
symmetry elements: make some general conclusions
about molecular properties without calculation
• Molecule has a dipole moment, or not
• Idea on overall polarity and reactivity
• The degeneracy of molecular states
• Designing new materials with targeted properties
 Symmetry

More symmetric to Less symmetric

 Symmetry: Rotational
https://molecule-viewer.com/

• NH3 molecule is ‘more symmetrical’ than an H2O molecule

because NH3 looks the same after rotations of 120° or 240°
but H2O looks the same only after a rotation of 180°

• Symmetry Operation: An action that leaves an object

looking the same after it has been carried out
• Typical symmetry operations include rotations, reflections,
and inversions.
 Symmetry

• There is a corresponding symmetry element for each

symmetry operation, which is the point, line, or plane with
respect to which the symmetry operation is performed.
• For instance, a rotation (a symmetry operation) is carried
out around an axis (the corresponding symmetry element)
 Rotation
• An n-fold rotation (the operation) about an n-fold axis of
symmetry, Cn (the corresponding element) is a rotation
through 360°/n.

180 rotation; C2

120 rotation; C3
Rotation

Rotational axes ?