ME2200 : Materials and Design

Ratna Kumar Annabattula

Department of Mechanical

Structure of Materials Engineering

IIT Madras
[email protected]
Phone: +91-44-2257-4719
Structure of Materials
 Learning Outcomes

❖ Identify platonic solids and define a solid geometrically

❖ Prove that there can only be 5 types of regular solids
❖ Lattice parameters for different crystal systems
❖ Definition of crystal system as a function of symmetry
level
Structure (from sub atomic to atomic)

❖ Interatomic bonding is determined by the electron

structures of individual atoms
❖ Reading assignment Callister's Chapter 2 (Atomic
Structure and Interatomic Bonding)
❖ Today, we discuss the structure at atomic level, i.e.,
arrangement of atoms in solid state
 Platonic Solids

❖ Tetrahedron
❖ Hexahedron
❖ Octahedron
❖ Dodecahedron
❖ Icosahedron

Regular Convex Polyhedra

 Platonic Solids

❖ Tetrahedron
❖ Hexahedron
❖ Octahedron
❖ Dodecahedron
❖ Icosahedron
 Platonic Solids

Pythagoras
❖ Tetrahedron (4 faces)
❖ Hexahedron (6 faces) Pythagoras

❖ Octahedron (8 faces) Theaetetus

❖ Dodecahedron (12 faces) Pythagoras

❖ Icosahedron (20 faces) Theaetetus

Read this article for more information: https://en.wikipedia.org/wiki/Platonic_solid

 Platonic Solids

❖ Tetrahedron
❖ Hexahedron
❖ Octahedron
❖ Dodecahedron
quasi crystals, bucky balls
❖ Icosahedron
quasi crystals, bucky balls

Plato (left) with his student Aristotle (right)

Source: wikipedia
 Platonic Solids (Pancha Bhoota)

❖ Tetrahedron Fire
❖ Hexahedron Earth
❖ Octahedron Air
❖ Dodecahedron Sky (Ether)
quasi crystals, bucky balls
❖ Icosahedron Water
quasi crystals, bucky balls
 What is a solid ?

❖ A regular solid is formed when more than two regular

polygons meet at a corner and the total internal angle at
the corner is less than 3600

http://www.mathsisfun.com/geometry/platonic-solids-why-five.html
How many types of solids are possible?
Total
Geometry Number Solid
angle
Triangle
3 180 Tetrahedron
(600)
4 240 octahedron

5 300 Icosahedron

6 360 X
Square Hexahedron
3 270
(900) (cube)
4 360 X
Pentagon Dodecahedr
3 324
(1080) on
 How about a Hexagon?

❖ Hexagon’s internal angle is 1200 and hence 3 times 120

is 3600. Hence, it can’t be a solid, but a tiling.
❖ How is a soccer/volley ball made? (Hexagons?)
 How a 3D structure is made?

❖ Crystal structure?
 Crystalline Solids
❖ Solid materials : regularity of the atomic/ionic arrangement
❖ Crystalline material is one in which the atoms (lattice points) are
arranged in a repeating or periodic array over large atomic
distances
❖ Long-Range order exists
❖ Each atom is bonded to its nearest neighbour
❖ Some of the properties depend on the crystal structure
❖ All metals, many ceramics and some polymers form crystalline
structure under normal conditions
Why should we care about Crystal structure?

❖ Important Physical Properties depend on crystal

structure
❖ Conductivity
❖ Magnetic properties
❖ Stiffness
❖ Strength
❖ Properties also depend on crystal orientation
 Crystalline Structure

❖ Characterised by repeating structures in three

dimensions
❖ Lattice
❖ Lattice Points
❖ Unit Cell
 How to identify a lattice

❖ Choose an arbitrary reference point

❖ Mark the points identical to the reference point in the
pattern
❖ The set of identical points is the lattice
 Identify the Lattice

http://www.doitpoms.ac.uk/tlplib/crystallography3/lattice.php
Identify the Lattice
Identify the Lattice
Lattice
 Unit cell
❖ Repeated elements (unit cells) in three dimensions
❖ Unit cells are the building blocks of crystal structure
❖ Primitive and non-primitive unit cells
❖ Primitive: only one lattice point per unit cell
❖ non-primitive: more than one lattice point per unit cell

http://www.doitpoms.ac.uk/tlplib/crystallography3/unit_cell.php
Unit cell
 Unit cell

• All the parallelograms are valid unit cells

• Square is the smallest with most symmetry
 Unit Cell

• Smallest unit cell might not reflect symmetry

• Larger unit cell is chosen
• Primitive or non-primitive
Unit Cells
 Unit cell

❖ In 2D: any parallelogram whose vertices are lattice points

❖ In 3D: any parallelepiped whose vertices are lattice points
❖ Infinite number ( of units cells) possible
❖ Smallest unit cell is chosen as a reference
 Symmetry of a Crystal Structure
❖ Two types of symmetry
❖ Rotational Symmetry
❖ Translational Symmetry
❖ A material which has the both types of symmetry
❖ Crystal
❖ Materials that doesn’t possess both the symmetries
❖ Amorphous
❖ What if it has rotational symmetry and no translational symmetry?
❖ Quasicrystal (special 5-fold symmetry)
Cube (Rotational Symmetry, 4 fold)

360
n=
✓
 Cube (Rotational Symmetry, 4 fold)

360
n=
✓

• Ifwe rotate by 450 then we generate new points

• For 900, we don't generate new points, hence 4
fold symmetry.
Cube (Translational Symmetry)
 Bravais Lattices
❖ Brvais in 1850 has shown that crystals could be divided
into 14 unit cells (and only 14)
❖ The unit cell is the simplest repeating unit in the
crystal
❖ Opposite faces of a unit cell are parallel
❖ The edge of the unit cell connects equivalent points
❖ More than one unit cell may be chosen for a particular
crystal structure
 Bravais lattices
❖ Cubic (a=b=c, all angles=900)
❖ Tetragonal (a=b≠c, all angles=900)
❖ Orthorhombic (a≠b≠c, all angles=900)
❖ Rhombohedral or Trigonal (a=b=c, three equal angles≠900)
❖ Hexagonal (a=b≠c, two angles=900,third angle=1200)
❖ Monoclinic (a≠b≠c, two angles=90o, third angle=any)
❖ Triclinic (a≠b≠c, no angle=90o and none of them are equal)
Crystal Systems and Unit Cell Geometries
Crystal Systems and Unit Cell Geometries
Only 14 ways of filling a 3d space with long range order
(Bravais Lattice)
Bravais Lattice
 14 Bravais Lattices into 7 Crystal Systems
Crsytal system Bravais Lattices
Cubic P I F P Primitive
Tetragonal P I Body
I
Orthorhombic P I F C Centre
Hexagonal P Face
F
Rhombohedral (Trigonal) P Centre
Monoclinic P C End
C
Triclinic P Centre
14 Bravais Lattices with 7 Crystal Systems
Crsytal system Bravais Lattices
Cubic P I F ?
Tetragonal P I
Orthorhombic P I F C
Hexagonal P
Rhombohedral (Trigonal) P
Monoclinic P C
Triclinic P
Why not End Centered Cubic in Bravais Lattice?

Cubic C is equivalent to Tetragonal P

14 Bravais Lattices with 7 Crystal Systems
Crsytal system Bravais Lattices
Cubic P I F ?
Tetragonal P I
Orthorhombic P I F C
Hexagonal P
Rhombohedral (Trigonal) P
Monoclinic P C
Triclinic P
 Symmetry of 7 Crystal Systems
Crsytal system Required Symmetry Level
Cubic Three 4-fold axis
Tetragonal One 4-fold axis
Orthorhombic Three 2-fold axis
Hexagonal One 6-fold axis
Rhombohedral (Trigonal) One 3-fold axis
Monoclinic One 2-fold axis
Triclinic None
 Crystal vs Lattice

Lattice Crystal
A translationally A translationally
periodic arrangement periodic arrangement
of points in 3D of atoms in 3D
 Crystal vs Lattice
Lattice Crystal
A translationally periodic arrangement of A translationally periodic arrangement of
points in 3D atoms in 3D

Crystal = Lattice + basis/motif

• Lattice: the periodicity or order of the crystal
• Basis/Motif: atom/group of atoms associated with each
lattice point
• Lattice: How to repeat
• Basis: What to repeat
Crystal vs Lattice

Source: Dr. Rajesh Prasad, IIT Delhi

 Lattice+Motif = Crystal

♥♥♥♥
♥♥♥♥
+ ♥ =
♥♥♥♥
♥♥♥♥
Lattice + Motif = Love Crystal
(Heart)

Concept Courtesy: Dr. Rajesh Prasad, IIT Delhi

 Unit cell

A unit cell with x, y, z coordinate axes with lengths a, b, c and angles ↵, ,

 Unit cell
•Unit Cell is the basic building block of a crystal
structure.
•A Unit Cell represents the symmetry of the crystal
structure.
•All the atom positions in the crystal may be
generated by translation of unit cell by integral
multiple distance along its edges.
•More than a single unit cell may be possible for a
given crystal structure.
 Crystallographic Points
❖ The position of any point
within a unit cell is specified in
terms of its coordinates as
fractional multiples of unit cell
edge lengths (i.e., in terms of a,
b, c)
❖ The point P is q r s.
❖ No commas to separate
coordinates (usual convention)
 Crystallographic Points

1 1
❖ Locate the point 1
4 2
 Crystallographic Points

1 1
❖ Locate the point 1
4 2
❖ x = 0.48*0.25 = 0.12
❖ y = 0.46 * 1 = 0.46
❖ z = 0.4 * 0.5 = 0.2
Point Coordinates for atom positions in BCC
Point Coordinates for atom positions in BCC
Point Coordinates for FCC ?

❖ Work it out now

 Crystallographic Directions
❖ Line between two points or a vector
❖ How do we determine directional indices?
❖ Vector (arbitrary length) is positioned to pass through the origin
❖ Translation is possible without alteration if parallelism is maintained
❖ Length of the vector projected on each axes measured in terms of unit cell
dimensions a, b, and c
❖ The three numbers are multiplied by a common factor to reduce to a smallest
integer
❖ The three indices are enclosed in a square brackets (no commas again): [uvw]: u,
v and w correspond to the reduced projections along the x, y and z axes,
respectively
 Crystallographic Directions

❖ Draw [100], [110] and [111]

directions in a unit cell
 Crystallographic Directions

❖ Determine the indices for the

figure
❖ [120]
Crystallographic Directions: Negative Indices are also possible

Draw [11̄0] direction in a cubic unit cell

 Crystallographic Directions
❖ For Crystal Structures, several non-parallel directions with
different indices are equivalent
❖ Spacing of atoms along each direction is same
❖ For cubic crystals: [100], [1̄00], [010], [01̄0], [001], [001̄]
❖ Equivalent directions are grouped into a family: <100>
❖ Equivalent without regard to order and sign

[123] is equivalent to [2̄13̄]

❖ The above conditions need not be true for other crystals (tetragonal)
Crystallographic Directions (HCP)
❖ Problem: Some equivalent crystallographic
directions will not have the same set of indices
❖ Circumvented by using a four-axis or Miller-Bravais
co-ordinate system

❖ a1, a2 and a3 axes are all in one plane (basal

plane)
❖ Fours directional indices [uvtw]
❖ First three digits: projections along axes in the basal
plane
❖ Fourth digit corresponds to projection along z axis
Problem with 3 index notation (HCP)

Courtesy: Dr. Rajesh Prasad, IIT Delhi

Crystallographic Directions (HCP)
❖ Conversion from three-index system to four-index
system

0 0 0
[u v w ] ! [uvtw]
1
u = (2u0 v 0 )
3
1 0 0
v = (2v u)
3
t = (u + v)
0
w=w
 Crystallographic directions (HCP)
❖ Reduced-scale coordinate
axis system may be helpful
to plot crystallographic
directions in HCP
❖ The basal plane is discretised
in such a way that every
intersection of two axes is
trisected by the other axis
❖ Also along z axis, m and n
are at 1/3 and 2/3 distance
from origin
Example
Directional Indices for hexagonal unit cell
 Crystallographic Planes
❖ The orientation of planes is described similar to directions
❖ Except for hexagonal system, crystallographic planes are specified by three Miller
indices as (hkl)
❖ Any two parallel planes are equivalent and have identical indices
❖ How do we determine?
❖ If the plane passes through the selected origin, either another parallel plane must be constructed
within the unit cell by translation, or a new origin must be established
❖ At this point the plane either intersects or parallels each of the axes; the length of the intercept is
determined as a fraction of lattice parameters
❖ The reciprocals of these numbers are taken. A plane parallel to an axis is considered to be
intersecting at infinity
❖ Scale the indices to nearest integers (not always !)
❖ Collect them as (hkl)
 Crystallographic Planes
❖ (hkl) - Crystallographic Plane
❖ {hkl} - Family of crystallographic planes
❖ e.g. (hkl), (lhk), (khl), …..
❖ In the cubic system, planes having same indices,
regardless of the order or sign are equivalent
❖ Hexagonal crystals are expressed in four index system :
(hkil), where i = -(h+k)
Crystallographic Planes
Determine Miller Indices of the plane shown below
Crystallographic Planes
Determine Miller Indices of the plane shown below
 Crystallographic Plane
❖ Construct (011) plane
 Crystallographic Plane
❖ Construct (011) plane

•Remove the parenthesis

•Compute reciprocals to find the
intercepts
 Crystallographic Plane
❖ Construct (011) plane

• Remove the parenthesis

• Find reciprocals to find the intercepts
 Crystallographic Planes

Useful website: http://www.doitpoms.ac.uk/tlplib/miller_indices/lattice_draw.php

 Crystallographic Planes
[001]

(001)

In a cubic system, plane and direction with same indices are

orthogonal to each other
Linear Density (LD)
 Planar Density (PD)

Only 1/4 of A, C, D, F and 1/2 of B and E are available effectively and hence
 Linear and Planar Density

❖ The knowledge of linear and planar density is

important for understanding crystallographic slip
mechanisms (during deformation mechanisms!)
❖ For every crystal system, it is important to know the
densely packed crystal plane and crystal direction
❖ Check for BCC and FCC!
 Exercise
❖ What is the planar density of Cu on (111)
❖ Atomic radius of Copper is 0.128 nm
1/6

1/2

p
a 2
1 1
3⇥ 2 + 3 ⇥ 6= 4 1
PD = p p = p
2a2 3/4 3a2 2 3R2
Face Centred Cubic Structure
Metals like Au, Cu, Al, Ag, Pb, Pt, and γ-Fe have FCC structure
 Video on Crystal Structures

❖ https://www.youtube.com/watch?v=Rm-i1c7zr6Q
❖ https://www.youtube.com/watch?v=CsnNbuqxGTk
 FCC
❖ The coordination number is 12
❖ Each corner atom is shared by
eight unit cells
❖ Each face atom is shared by
two unit cells
p
❖ Effectively there are
a = 2R 2
(8*(1/8)+6*(1/2) =) 4 atoms
per unit cells Volume of atoms in the unit cell
APD =
unit cell volume
❖ Atomic packing density is 74%
Body Centered Cubic Structure
Metals like Cr, W, α-Fe, δ-Fe, Mo, V, Na, Ta have BCC structure

BCC Structure and its unit cell

(http://education.mrsec.wisc.edu/Edetc/SlideShow/slides/unit cells/body centered cubic.html,)
 BCC
❖ Coordination Number (number of
nearest neighbours): 8
❖ Each corner atom is shared by eight
unit cells
❖ One centre atom
❖ Effectively there are 2 atoms per unit
cell
❖ Atomic packing density (ratio of volume 4R
a= p
of atoms in unit cell to the volume of unit 3
cell) ~ 68%
 Hexagonal Closed Packed Structure
Metals like Cd, Mg, α-Sn, Co, Be, Hf have HCP structure

HCP Structure and its unit cell

(http://www.ndt ed.org/EducationResources/CommunityCollege/Materials/Structure/metallic structures.htm)
 HCP

❖ Coordination number: 12
❖ Atomic packing density
~ 74%
Crystal structure of elements

BCC: 15; FCC: 17; HCP: 21

Crystal structure of elements

BCC: 15; FCC: 17; HCP: 21

Crystal structure of elements

BCC: 15; FCC: 17; HCP: 21

Crystal structure of elements

BCC: 15; FCC: 17; HCP: 21

 Theoretical Density

❖ Compute the nA
⇢=
theoretical density Vc N A
of Copper. The
n = number of atoms associated with the unit cell
atomic radius is A = atomic weight

0.128 nm and VC = Volume of the unit cell

NA = Avagadro’s Number (6.022 ⇥ 1023 atoms/mol)
atomic weight is
63.5 gm/mol
Close Packed Crystal Structures
Close Packed Structure

B B B
C C C C

B B B B
C C C C C
Close Packed Structure

B B B
C C C C

B B B B
C C C C C
Vacant site Types in CCP
Close Packed Crystal Structures
Close Packed Crystal Structures

HCP Structure
Close Packed Crystal Structures
Close Packed Crystal Structures

FCC Structure
Stacking Faults and Stacking Fault Energy (SFE)
❖ A stacking fault is an irregularity in the packing sequence
of atoms in a crystal
❖ e.g., in FCC usual stacking is ABCABCABC…, but with a
stacking fault, it may be ABCBCABC…
❖ Energy associated with stacking fault is called stacking
fault energy (SFE)
❖ High SFE (narrow SF) materials deform by dislocation
glide (aluminium: 160-200 J/m2)
❖ Low SFE materials (wider SF) deform by twinning (copper:
70-80 J/m2)
For more information: https://en.wikipedia.org/wiki/Stacking-fault_energy
Crystalline and Non-crystalline Materials
❖ Single Crystals
❖ Semiconductor (single crystal silicon etc) for
microelectronics
❖ High strength materials with low thermal creep, e.g.
turbine blades*
❖ Single crystal copper has better conductivity than
polycrystalline copper
❖ Single crystal Sapphire for lasers
Crystalline and Noncrystalline Materials

❖ Polycrystalline Materials
❖ Most crystalline solids
are collection of many
small crystals or
grains
❖ Grain Boundary
Crystalline and Noncrystalline Materials
❖ Anisotropy
❖ Physical properties of
single crystals might
depend on crystallographic
orientation
❖ For polycrystals (with no
texture) this variation
averages out and may
behave as isotropic
 Non-Crystalline Materials
❖ Non-crystalline materials
❖ lack of systematic and regular atomic arrangement over long
distances
❖ also called amorphous materials (i.e., without any form)
❖ For instance, SiO2 (quartz) a ceramic material can exist in both
crystalline and amorphous form
❖ ease with which a random atomic structure in the liquid can
transform to an ordered structure decides formation of
crystalline materials
 Structure of Ceramics

❖ Learning objectives
❖ List various applications of ceramic materials
❖ Sketch the unit cells of NaCl, CsCl,ZnS and
Perovskite crystal structures
❖ Predict the crystal structure from chemical formula
and ionic radii of component ions
 Self-Study

❖ Sections 12.1 - 12.4 in

Callister’s text book
 Ceramics and their Structure
❖ Ceramics are inorganic and nonmetallic materials
❖ Bonding is completely ionic or predominantly ionic
with some covalent character
❖ Compounds made of metals and nonmetals
❖ Origin: Greek work “keramikos”, means burnt stuff
❖ Crystalline and noncrystalline
❖ Traditional ceramics are based on clay
❖ Glass also has been a great ceramic for man kind
 Ceramics and their Structure

❖ Advanced Ceramics
❖ superior mechanical properties
❖ corrosion resistance
❖ superior optical, electrical and magnetic properties
Engine Components in Automobiles

• Ceramic Valve components for heat-resistance

• higher efficiency, less wear and lower noise
Structural Components in Automobiles
 Aerospace
❖ Thermal protection system in rocket exhaust cones
❖ Insulating tiles for space shuttles
❖ Embedded ceramic coatings in the wind shield glass of
aircrafts
❖ Electro ceramic materials as transducers and sensors
❖ accelerometers, gyroscopes and level sensors (fuel
tanks)
❖ Seals for gas turbine engines
 Mechanical Equipment

❖ Wear resistant coatings for tools

❖ Surface coatings for wear resistance
 Electronics

❖ Ceramic heat sinks for high power electronics

❖ Capacitors
❖ Insulators

http://arahtech.com/

http://en.wikipedia.org/wiki/Capacitor
 Medical Technology

❖ Artificial bone
❖ Dental implants
http://www.grabilldentistry.com/restore-your-smile/oral-maxillofacial-surgery/dental-implants/

http://trendsupdates.com/artificial-regeneration-of-bones-now-a-reality/
 Energy and Environment

❖ Water treatment, recycling of waste

❖ Solar thermal energy conversion
❖ High temperature applications
 Ceramic Structures
❖ Metallic cations (positively charged) and nonmetallic anions
(negatively charged)
❖ Crystal structure of ceramics is influenced by
❖ magnitude of the electric charge on each component of ions
(CaF2)
❖ relative sizes of ions
❖ rC/rA ratio of cation-anion radius which will be less than one
as cation is positively charged and usually smaller than
anion.
 Ceramic Structure

❖ Stable configuration
❖ all anions surrounding a
cation are all in contact Anion

with that cation Cation

 Ceramic Structure

linear

octahedron

planar triangle

cube

tetrahedron
Charge on an ion will influence its size
Radius of Fe: 0.124 nm
Radius of Fe2+: 0.077 nm
Radius of Fe3+: 0.069 nm
Ceramic Structure
Compute minimum cation to anion ratio for coordination
number 3

AP = rA
AO = rA + rC
AP/AO = cos ↵

ABC is an equilateral triangle ↵ = 30

p
AP rA 3
= = cos 30 =
AO rA + rC 2
rC
=) = 0.155
rA
Types of Ceramic Crystal Structures

❖ AX type (charges on cations and anions are the same)

❖ e.g. NaCl (Rock Salt), CsCl, ZnS, FeO, MnS and LiF
❖ AmXp type
❖ e.g., CaF2, ZrO2, UO2, PuO2, ThO2
❖ AmBnXp type
❖ BaTiO3
 AX - Type (NaCl)
❖ Coordination number is 6
❖ cation-anion radius ratio is
between 0.414 and 0.732
❖ Rock salt structure may be
thought of as two
interpenetrating FCC lattices
one composed of cations and
other composed of anions
❖ FCC with 4 cations and 4 anions
 AX-Type (CsCl)

❖ Coordination number is 8
❖ Not BCC (why?)
 ZnS (Zinc Blende or Sphalerite)
❖ All corners and face atoms are
occupied by S atoms
❖ Zn fills interior tetrahedral
positions
❖ Each Zn atom is bonded to 4 S
atoms and vice versa
❖ The bonding usually in this kind
of materials is highly covalent
 AmXp Type (CaF2)
❖ rC/rA = 0.8
❖ Coordination number 8
❖ Calcium ions are positioned at
the centres of cubes
❖ Fluorine ions at corners
❖ The crystal structure will be
similar to CsCl but only half the
Ca positions are filled by Ca2+
ions
 AmBnXp Type (BaTiO3)

❖ Perovskite crystal structure

❖ Crystal structure with Oxygen at
the face center
Summary of ceramic crystal structures
 Close packing of Anions

❖ Ceramic crystals may be thought of as close packed structure

of anions
❖ Depending on the location the cations take, we have different
arrangements
❖ tetrahedral positions or octahedral position
❖ In NaCl Na+ ions occupy octahedral positions
 Question

❖ On the basis of ionic radii, predict the crystal structure

of FeO?
❖ Ionic radii
❖ Fe2+: 0.077
❖ O2-: 0.140
 Ceramic Density Computations
0
P P
n( Ac + A A )
⇢=
VC N A
0
P n = number of formula units (total number of ions) within the unit cell
P AC = sum of the atomic weights of all cations
AA = sum of the atomic weights of all anions
VC = volume of the unit cell
NA = Avogadro’s number, 6.022 ⇥ 1023 formula units/mol
Theoretical density of Sodium Chloride
0
n =4
X
AC = AN a = 22.99g/mol
X
AA = ACl = 35.45g/mol
3
VC = (2rN a+ + 2rCl )
rN a+ = 0.102, rCl = 0.181

4(22.99 + 35.45)
⇢=
[2(0.102 ⇥ 10 7) + 2(0.181 ⇥ 10 7 )]3 (6.022 ⇥ 1023 )
3
= 2.14 g/cm
 X-Ray Diffraction
❖ Used for determining crystal structures
 X-Ray Diffraction
❖ Diffraction occurs when a wave
❖ hits regularly spaced obstacles and
❖ the spacing is the same order as wavelength of
incident wave and
❖ obstacle is capable of scattering
❖ Diffraction is a consequence of phase relations between
the scattered waves
X-Ray Diffraction (Two Extremes)

In-Phase

Out of Phase
 X-Ray Diffraction

Constructive interference of waves (1 & 2) scattered by P and

Q will happen if the path length difference (SQ+QT) is an
integer multiple of wavelength.
 X-Ray Diffraction

Constructive interference of
waves scattered by P and Q will
happen if the path length
difference (SQ+QT) is an
integer multiple of wavelength.
 X-Ray Diffraction
William Lawrence Bragg William Henry Bragg

Source: http://en.wikipedia.org/wiki/braggs_law

❖ Nobel Prize in 1915 for determining crystal structures

❖ Only Father-Son duo to win a nobel prize
❖ Lawrence Bragg is the youngest Nobel Laureate (25 years when awarded) in science
❖ Other famous father-son duo scientists?
 X-Ray Diffraction

❖ For Cubic Crystal System

❖ a is the lattice spacing (lattice constant)
❖ h, k and l are miller indices of the Bragg plane
❖ Further
X- Ray Diffraction
 Diffraction Techniques
Diffractormeter
❖ Powdered Samples
❖ Each powder particle is a crystal
❖ Random Orientation
❖ Every possible plane is available
for diffraction
❖ Diffractometer determines
angles at which diffraction
occurs
❖ Carriage (C) and specimen (S)
T: X-Ray Source
are mechanically coupled S: Specimen
C: Detector
O: Axis of rotation of the specimen and detector
 X-Ray Diffraction
❖ Diffraction pattern of polycrystalline α-iron
 X-Ray Diffraction

a
dhkl =p sin ✓ =
n
=
(1)(0.1790)
= 0.884
h2 + k 2 + l 2 2dhkl (2)(0.1013)
0.2866 =) ✓ = 62.13o
=p
22 + 22 + 02
= 0.1013 nm
The diffraction angle is 2\theta = 124.26o
 References

❖ Materials Science and Engineering: An Introduction by

William D. Callister
❖ http://chemed.chem.purdue.edu/genchem/
topicreview/bp/ch13/unitcell.php
❖ www.en.wikipedia.org