Py-612

Lecture- 1-
Chapter 2 and 3 Complete
06-09-2022
 Atomic Bonding in Solids
BONDING FORCES AND ENERGIES
 Atomic Bonding in Solids
BONDING FORCES AND ENERGIES
 Atomic Bonding in Solids
BONDING FORCES AND ENERGIES-Overview
-P.E vs r and Forces vs r plots are different for different
materials
-E0 are different for different materials indicating different kind
of bonding present in them
- E0 are decisive to determine the existing state of materials
-Magnitude of E0 is directly influenced the M.P and B.P of
materials
Atomic Bonding in Solids
Primary Bonds---Ionic Bonds
Atomic Bonding in Solids
Primary Bonds---Ionic Bonds
Atomic Bonding in Solids
Primary Bonds---Covalent Bonds
Atomic Bonding in Solids
Primary Bonds---Covalent Bonds
Atomic Bonding in Solids
Primary Bonds---Metallic Bonds
Atomic Bonding in Solids
Primary Bonds---Metallic Bonds
 Atomic Bonding in Solids
Secondary Bonds---Physical Bonds
 Atomic Bonding in Solids
Secondary Bonds---Physical Bonds
 Self Assembly and Supra-molecular structures
• Influence of seconding bonding/interactions
• Bottom up approach
• Self-assembly and self-association
• Formation of supra-molecular structures
• Supramolecular structures are formed by various non-covalent
secondary interactions, including van der Waals interaction,
electrostatic interaction, hydrogen bonding, hydrophobic
interaction, coordination, etc.
Approaches of self-assembly
Design of supramolecular structures
Self assembly of peptides to protein building blocks
Self Assembly and Supra-molecular structures
Self Assembly and Supra-molecular Structures
Self Assembly and Supra-molecular Structures
Intermolecular Forces- Micelliation
 1-Self Association
Concentration Dependence
AFM height Images of semi PIPOZ (5 g/L) (2 g/L)

(0.08 g/L) (0.04 g/L) (0.01 g/L)

 1-Self Association
Worm-like Micelles
Tele PIPOZ

Worm-like morphology is
the consequence of the self
assembly of the core-shell
micelles favoring core-core
attraction.

a and b height images,d and e phase images

 1-Self Association
Worm-like Micelles
SemiPEOZ telechelic PEOZ

Phase image
Height image

Height image Phase image

tele PIPOZ tele PIPOZ
 Materials in terms of states
• Liquid phase materials
• Gas phase
• Solid phase
• Plasma
Oder and Disorder in Materials
 Crystal Structure

Unit Cell (SC)

 Crystal Structure

Unit Cell (FCC)

 Crystal Structure

Unit Cell (BCC)

 Crystal Structure

Unit Cell (HCP)

Crystal Structure
Crystal Structure, How to find?
 Crystal Structure

N = 01 Unit Cell (SC)

Crystal Structure

Unit Cell (FCC)

 Crystal Structure

Unit Cell (BCC)

 Crystal Structure

Unit Cell (HCP)

Atomic Packing Factor (APF)
for SC

(APF)= N×Vol of atom/Vol of unit cell

= 4/3πr3/2r3 =π/6 = 0.52

APF for SC : 52%

 Atomic Packing Factor (APF)
for BCC

(APF)= N×Vol of atom/Vol of unit cell

APF for FCC : 0.74

APF for BCC : 0.68=68%
APF for SC : 0.52
APF for HCP??????
 Atomic Packing Factor (APF)
for FCC

(APF)= N×Vol of atom/Vol of unit cell

= 4.4/3πr3/(4r/√3)3= 0.74

APF for FCC : 74%

Crystal Systems

Unit Cell
Crystal Systems 1. Cubic
Crystal Systems 2. Hexagonal
Crystal Systems 3. Tetragonal
Crystal Systems 4. Trigonal
Crystal Systems 5. Orthorhombic
Crystal Systems 6. Monoclinic
Crystal Systems 7. Triclinic
 Bravais-Lattice Systems
• Introduced by Auguste Bravais in 1848
• Possible space geometeries = 230
• Crystal systems/ unit cells = 07
• Lattice systems/ Bravais lattices = 14 that’s all about
crystallography
• Crystal systems: Cubic, Hexagonal, Tetragonal, Trigonal,
Orthorhombic, Monoclinic, Triclinic
 Lattice system: 1. Cubic

• Simple = 01
• Base Centred = Nil
• Body Centred = 01
• Face Centred = 01

• Total cubic lattice system = 03

 Lattice system: 2. Hexagonal

• Simple = 01
• Base Centred = Nil
• Body Centred = Nil
• Face Centred = Nil

• Total Hexagonal lattice system = 01

 Lattice system: 3. Tetragonal

• Simple = 01
• Base Centred = Nil
• Body Centred = 01
• Face Centred = Nil

• Total Tetragonal lattice system = 02

 Lattice system: 4. Trigonal

• Simple = 01
• Base Centred = Nil
• Body Centred = Nil
• Face Centred = Nil

• Total trigonal lattice system = 01

 Lattice system: 5. Orthorhombic

• Simple = 01
• Base Centred = 01
• Body Centred = 01
• Face Centred = 01

• Total Orthohombic lattice system = 04

 Lattice system: 6. Monoclinic

• Simple = 01
• Base Centred = 01
• Body Centred = Nil
• Face Centred = Nil

• Total Monoclinic lattice system = 02

 Lattice system: 7. Triclinic

• Simple = 01
• Base Centred = Nil
• Body Centred = Nil
• Face Centred = Nil

• Total Triclinic lattice system = 01

Lattice systems: Summary
• Cubic = 03
• Hexagonal= 01
• Tetragonal= 02
• Trigonal= 01
• Orthorhombic = 04
• Monoclinic = 02
• Triclinic = 01

• Total lattice systems = 14

 POLYMORPHISM AND ALLOTROPY
• Any solid, may have more than one crystal structure, a
phenomenon known as polymorphism. When found in
elemental solids, the condition is often termed allotropy.
• Examples: grafite and diamond, Iron, Tin etc.,
Polymorphism of TiO2
 POLYMORPHISM AND ALLOTROPY
Carbon (Graphite-Hexagonal, Diamond- FCC)

Hexagonal
POLYMORPHISM AND ALLOTROPY
Iron (BCC, FCC)
POLYMORPHISM AND ALLOTROPY
Tin (TBC White, FCC, Gray)
 Crystalline Materials
• Single Crystals: For a crystalline solid, when the periodic and
repeated arrangement of atoms is perfect or extends
throughout the entirety of the specimen without interruption,
the result is a single crystal.
 Crystalline Materials
• Polycrystalline Solids: Most crystalline solids are composed of a
collection of many small crystals or grains; such materials are
termed polycrystalline
Crystalline Materials
Non-Crystalline Materials
Isotropy & Anisotropy
Isotropy & Anisotropy
 Crystallographic planes
• Space Lattice, lattice spacing, point and basis
• Reciprocal space
• Miller Indices (hkl)
• Plane (hkl): Inverse intercepts along the lattice vectors x, y, z
i.e., x/A, y/B, z/C
• If one of the indices is zero means planes do not intersect that
axis
 Crystallographic planes
• Space lattice: A regular array of points (showing atoms/ions) in
three dimensions is commonly called as a space lattice, or
lattice. Each point in a space lattice represents an atom or a
group of atoms. Each point in a space lattice has identical
surroundings throughout. Each point in space is called a lattice
point and each unit of atoms or atom is called basis or pattern.
A space lattice represents the geometrical pattern of crystal in
which the surroundings of each lattice point is the same.
Crystallographic planes
 Crystallographic planes
• Lattice Spacing: The d-spacing or the lattice spacing or inter-
atomic spacing is the distance between the parallel planes of
atoms. It is the minimum distance between two planes.
 Crystallographic planes
• Reciprocal Lattice: The reciprocal lattice represents the Fourier transform of
another lattice (usually a Bravais lattice). The initial lattice (whose transform is
represented by the reciprocal lattice) is usually a periodic spatial function in real-
space and is also known as the direct lattice.
 Crystallographic planes
• Reciprocal Lattice
 Miller Index
• Miller indices form a notation system in crystallography for planes in crystal
(Bravais) lattices. In particular, a family of lattice planes is determined by three
integers h, k, and ℓ.
Miller Indices Examples
Miller Indices Examples
Miller Indices Examples
Miller Indices Examples
Miller Indices Examples
Miller Indices Examples
Miller Indices Examples
Miller Indices Assignment
Structure of crystalline materials
X-rays Diffractometer
Diffraction Techniques 1

Single Crystal Diffraction- Von

Laue Diffraction
Diffraction Techniques 1

Single Crystal Diffraction- Von

Laue Diffraction
Determination of Unit cells
Determination of Unit cells
X-rays Diffractometer - Powder Diffraction
 Diffraction Techniques 2
• XRD of Ag doped TiO2
Powder XRD Diffraction
XRD of amorphous solids
XRD of amorphous solids
 Uses/Applications of XRD
• Determination of crystal structure/ unit cell
• Qualitative and quantitative chemical identifications
• Determination of crystal sizes
• Determination of residual stresses (based on d values data at
different orientations)
Thank You