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Structure of Materials
Learning Outcomes
❖ Tetrahedron
❖ Hexahedron
❖ Octahedron
❖ Dodecahedron
❖ Icosahedron
❖ Tetrahedron
❖ Hexahedron
❖ Octahedron
❖ Dodecahedron
❖ Icosahedron
Platonic Solids
Pythagoras
❖ Tetrahedron (4 faces)
Pythagoras
❖ Hexahedron (6 faces)
❖ Octahedron (8 faces) Theaetetus
❖ Tetrahedron
❖ Hexahedron
❖ Octahedron
❖ Dodecahedron
quasi crystals, bucky balls 423 BC
Athens,
❖ Icosahedron Greece
http://www.mathsisfun.com/geometry/platonic-solids-why-five.html
How many types of regular 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
http://www.doitpoms.ac.uk/tlplib/crystallography3/lattice.php
Identify the Lattice
Identify the Lattice
Lattice
Lattice
Construction of a 1D lattice
The point on the right has one to the left and hence by the requirement of identical
surrounding the one of the left should have one more to the left
By a similar argument there should be one more to the left and one to the right
The infinity on the sides would often be left out from schematics
20
1 D Lattice
(basis vector)
a
Starting with a point the lattice translation vector can generate the lattice
21
2 D Lattice
22
2 D Lattice
23
3 D Lattice
b
a
Unit Cell
24
Unit Cell
25
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
Lattice Crystal
A translationally periodic A translationally periodic
arrangement of points in arrangement of atoms in
3D 3D
Crystal vs Lattice
Lattice Crystal
A translationally periodic arrangement of points A translationally periodic arrangement of atoms
in 3D in 3D
Motif
Lattice+Motif = Crystal
+ =
𝑎 ≠ 𝑏 ≠ 𝑐,
𝛼 ≠ 𝛽 ≠ 𝛾 ≠ 90°
𝑎 ≠ 𝑏 ≠ 𝑐,
𝛼 = 𝛾 = 90° ≠ 𝛽
𝑎 ≠ 𝑏 ≠ 𝑐,
𝛼 = 𝛽 = 𝛾 = 90°
𝑎 = 𝑏 ≠ 𝑐,
𝛼 = 𝛽 = 𝛾 = 90°
𝑎 = 𝑏 = 𝑐,
𝛼 = 𝛽 = 𝛾 ≠ 90°
𝑎 = 𝑏 ≠ 𝑐,
𝛼 = 𝛽 = 90°, 𝛾 = 120°
𝑎 = 𝑏 = 𝑐,
𝛼 = 𝛽 = 𝛾 = 90°
Original PNGs by DrBob, traced in Inkscape by User:Stannered / CC BY-SA (http://creativecommons.org/licenses/by-sa/3.0/ )
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?
𝛼
𝛽 y
c 𝛾 a
b
x
Unit cell-Summary
0.5 nm
𝑞𝑟𝑠
𝑃
𝑠𝑐 𝑦
𝑟𝑏
𝑥
Crystallographic Points
𝑧
0.56 nm
0.5 nm
❖ x = 0.48*0.25 = 0.12 𝑃
❖ y = 0.56 * 1 = 0.56 𝑦
❖ z = 0.5 * 0.5 = 0.25
𝑥
Point Coordinates for atom positions in BCC
𝑧
𝑎 9
𝑎 6
7 8
5
𝑎
𝑦
1 4
2 3
𝑥
Point Coordinates for atom positions in BCC
[111]
❖ Draw [100], [110] and [111]
directions in a unit cell
𝑦
[110]
[100]
𝑥
Crystallographic Directions
𝑧
𝑥
x y z
Projections a/2 b 0
Projections in terms of (a, b and c) ½ 1 0
Reduction 1 2 0
Enclosure [120]
Crystallographic Directions: Negative Indices are also
possible
𝑥
Crystallographic Directions
❖ The above conditions need not be true for other crystals (e.g., tetragonal)
Crystallographic directions in HCP
𝑧
𝑎2
ത
[100] [110]
[01ത 0]
𝑎1
Crystallographic directions in HCP
𝑧
𝑎1
Crystallographic directions in HCP
𝑧
𝑎2
𝑎3
[1 1 2ത 0]
𝑎1
[1 1ത 0 0]
Crystallographic Directions (HCP)
𝑧
❖ Reduced-scale coordinate
axis system may be helpful
to plot crystallographic
directions in HCP
n
❖ The basal plane is discretized
in such a way that every
intersection of two axes is m
𝑎2
trisected by the other axis
❖ Also along z axis, m and n
are at 1/3 and 2/3 distance 𝑎3
from origin
𝑎1
Example
1. Convert [111] direction in a hexagonal crystal to 4-index
notation.
2. Draw the direction in both the systems and show the
equivalence.
Conversion from 3 to 4 index
Example Problem
𝑧
n
3-index notation: [1 1 1]
4-index notation: [1 1 2ത 3]
m
𝑎2
𝑎3
𝑎1
Direction in HCP 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
O
c
y
a
b
x
Crystallographic Planes
Determine Miller Indices
z
of the plane shown below
z’
O’ y
x
x’
Crystallographic Planes
z
z’
O
O’ y
x
x’
x y z
Intercept ∞𝑎 -b c/2
Intercept ∞ -1 1
fraction 2
Reciprocal 0 -1 2
Reduction No No No need
need need
Crystallographic Plane
❖ Construct 0 2ത 1 plane
𝑧
𝑂 𝑦
𝑎
𝑏
𝑥
Crystallographic Plane
❖ Construct 0 2ത 1 plane
(001)
x
R
y
x z
y
z
[110]
2 atoms 1
LD 110 = =
4𝑅 2R
Planar Density (PD)
C
B
A B C A
D E F
F
E
D
Only 1/4 of A, C, D, F and 1/2 of B and E are available effectively and hence
2 atoms 1
PD(110) = =
8𝑅2 2 4𝑅2 2
Linear and Planar Density
1/6
1/2
Face Centred Cubic Structure
Metals like Au, Cu, Al, Ag, Pb, Pt, and γ-Fe have FCC structure
❖ 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
4R
❖ Each face atom is shared by
two unit cells
a
❖ Effectively there are
(8*(1/8)+6*(1/2) =) 4 atoms per
unit cells
❖ Atomic packing density is 74%
Body Centered Cubic Structure
Metals like Cr, W, α-Fe, δ-Fe, Mo, V, Na, Ta have BCC structure
Metals like Cd, Mg, Zn, α-Ti, α-Sn, Co, Be, Hf have HCP structure
❖ Coordination number: 12
❖ Atomic packing density ~
74%
❖ Compute the
theoretical density
of Copper. The
atomic radius is
0.128 nm and
atomic weight is
63.5 gm/mol
Close Packed Structure
A A A A
B B B
C C C C
A A A A A
B B B B
C C C C C
A A A A A A
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
HCP Structure
FCC Structure
❖ Single Crystals
❖ Semiconductors (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
❖ Anisotropy
❖ Physical properties of
single crystals might
depend on crystallographic
orientation (Source: Materials Science and Engineering, Callister & Rethwisch)
In-Phase
Out of Phase
Constructive interference of
waves scattered by P and Q will
happen if the path length
difference (SQ+QT) is an integer
multiple of wavelength.
(Source: Materials Science and Engineering, Callister & Rethwisch)
X-Ray Diffraction
William Lawrence Bragg William Henry Bragg
Source: http://en.wikipedia.org/wiki/braggs_law
❖ 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) (Source: Materials Science and Engineering, Callister & Rethwisch)