MTN-106
Lecture 6
Quick Recap of lecture 5
✓ 14 Bravais Lattices/7 Crystal Systems
✓ Gaps in Bravais Lattices
✓ Why is there no base centred cubic ?
✓ Why is there no face centred tetragonal ?
✓ Why is there no base centred tetragonal ?
Topics
✓ Common Crystal Structures
✓ Miller Indices: Planes and Directions
✓ Planar and Linear density
✓ Voids in closed packed structures
Common Engineering Materials
Simple cubic crystal structure
Simple Cubic lattice Po atom motif Polonium simple cubic
crystal structure
Ball and Stick Model
Hard Sphere model
H H
G G
E F
E F
D C
A B
D
C
A
B
Ball-Stick model Hard Sphere model
✓ Assumption to easily understand the arrangement/stacking of atoms in crystal
✓ Using both the ball-stick model and hard sphere model important parameters such as packing
efficiency, coordination number etc can be determined for different crystal structures
Simple cubic crystal structure
2D square lattice motif 2D crystal
3D crystal Add a 2nd layer of atoms
Side view Top view
Coordination
D
number = 6
F
A X C
2D square
E
arrangement of
B
atoms stacked
together
Bottom view
Hard Sphere model Ball-Stick model
All these atoms are of same type: Different colours are used to denote atoms belonging to
different layers
Let us use now the ball-stick model to calculate packing efficiency
Packing efficiency (PE) = Volume occupied by the atoms/ volume of the unit cell
Shared by eight
unit cells
volume of the unit cell = a3
volume occupied by atoms= No. of atoms in the unit cell x volume of one atom
No. of atoms in a single unit cell = 8 x 1/8 =1
𝟒
𝟏× × 𝝅 × 𝒓3
𝑷𝒂𝒄𝒌𝒊𝒏𝒈 𝒆𝒇𝒇𝒊𝒄𝒊𝒆𝒏𝒄𝒚 = 𝟑 = 𝟎. 𝟓𝟐
𝒂3
𝒂 = 𝟐𝒓
Body centred cubic crystal structure
Coordination number = 8
✓ Atoms are in contact only along the body diagonal
C
C
B B
Hard Sphere model Ball-Stick model
All these atoms are of same type: Different colours are used to denote atoms belonging to different
layers
Packing efficiency (PE) = Volume occupied by the atoms/ volume of the unit cell
No. of atoms in the unit cell = 8 x 1/8 + 1 = 2
volume of the unit cell = a3
𝟑𝒂
Relation between ‘a’ and ‘r’ ? 𝟑𝒂 = 𝟒𝒓
𝒂
𝟐𝒂
𝟒
𝟐 × 𝟑 × 𝝅 × 𝒓3
𝑷𝒂𝒄𝒌𝒊𝒏𝒈 𝒆𝒇𝒇𝒊𝒄𝒊𝒆𝒏𝒄𝒚 = = 𝟎. 𝟔𝟖
𝒂3
Face centred cubic crystal structure
ABC-ABC-ABC stacking
(105) FCC structure {Texas A&M: Intro to Materials} - YouTube
B B B B
C C C C
B B B B
C C C C
B B B B
C C C C
Hard Sphere model Ball-Stick model
Packing efficiency (PE) = Volume occupied by the atoms/ volume of the unit cell
No. of atoms in the unit cell = 8 x 1/8 + 6 x 1/2 = 4
volume of the unit cell = a3
Relation between ‘a’ and ‘r’ ? 𝟐𝒂 = 𝟒𝒓
𝟒
𝟒 × 𝟑 × 𝝅 × 𝒓3
𝑷𝒂𝒄𝒌𝒊𝒏𝒈 𝒆𝒇𝒇𝒊𝒄𝒊𝒆𝒏𝒄𝒚 = = 𝟎. 𝟕𝟒
𝒂3
Coordination number = 12
Hexagonal close packed crystal structure
AB-AB-AB stacking
B B B B
C C C C
B B B B
C C C C Coordination number = 12
B B B B
C C C C
A’ B’
A B
F’ X’ C’
B E’ D’
F C
B B H
F G c
E D
A B
F X C
E D
a
No. of atoms in the unit cell = 3 + 2 x 1/2 + 12 x 1/6 = 6
Relation between ‘c’, ‘a’ and ‘r’ ? 𝒂 = 𝟐𝒓 c/a =1.633
volume of the unit cell = Base area x height
Volume of the HCP unit cell
A B
a
F C
Y X
E D
𝟑𝒂
Area (ABXF) = AF x AY = 𝒂 × 𝟐
𝟑𝒂
Area (Base) = 3 x Area (ABXF) = 𝟑 × 𝒂 ×
𝟐
𝟑𝒂𝟐 𝟑 c/a =1.633
Volume of the HCP unit cell = ×𝐜
𝟐
𝟒
𝟔 × 𝟑 × 𝝅 × 𝒓3
𝑷𝒂𝒄𝒌𝒊𝒏𝒈 𝒆𝒇𝒇𝒊𝒄𝒊𝒆𝒏𝒄𝒚 = = 𝟎. 𝟕𝟒
𝟑𝒂𝟐 𝟑
×𝐜
𝟐
c/a ratio of HCP unit cell D Triangle BED
a
𝒉2 + 𝒙 2 = 𝒂2
a h
A 𝒉 = 𝒄/𝟐
B 𝒙 E
a C
c Triangle BEF
D A
F
𝑩𝑭 𝒂 𝐨
𝟑
a/2 a = = 𝒄𝒐𝒔 𝟑𝟎 =
B 𝒙 E 𝒙 𝟐𝒙 𝟐
a C 𝒂
A 𝒙=
𝟑
a
B C 𝒄𝟐 𝒂𝟐 𝒄
+ = 𝒂𝟐 = 𝟏. 𝟔𝟑𝟑
𝟒 𝟑 𝒂
Summary
Crystal structure a versus r No. of atoms per unit cell Coordination number PE
Simple cubic 𝒂 = 𝟐𝒓 𝟏 𝟔 𝟎. 𝟓𝟐
BCC 𝟑𝒂 = 𝟒𝒓 𝟐 𝟖 𝟎. 𝟔𝟖
FCC 𝟐𝒂 = 𝟒𝒓 𝟒 𝟏𝟐 𝟎. 𝟕𝟒
𝒂 = 𝟐𝒓 𝟔 𝟏𝟐 𝟎. 𝟕𝟒
HCP
Summary
Simple cubic BCC
B B B B
C C C C
B B B B
C C C C B B B B
C C C C
B B B B
C C C C B B B B
FCC C C C C
B B B B
C C C C
ABC-ABC-ABC stacking
HCP AB-AB-AB stacking
Common examples of different crystal structures
Crystal structure Examples c/a ratio of common HCP materials
Simple cubic Po cd 1.866
Fe, Ti, W, Mo, Nb, Ta, V, Cr Zn 1.856
BCC
ideal 1.633
FCC Fe, Cu, Al, Ag, Au, Pb, Ni, Pt
Co 1.625
HCP Ti, Mg, Zn, Be, Cd, Co, Zr Mg 1.624
Ti 1.587
Zr 1.592
Crystals are anisotropic
Miller Indices: Directions [UVW] 𝒛
[100] [010] [001]
[111]
[011] [101]
[110]
[112] [-100] [-1-11]
✓ Direction should start from the origin
✓ Freedom of choosing the origin
✓ Reduce to smallest integer to restrict the direction inside a single unit cell
✓ Individual directions denoted as [], family of directions denoted as <>
𝒛
[100] [110] [111]
[112] [-100] [-1-11]
Miller Indices: Planes (HKL)
(100) (010) (001)
(110) (011) (101)
𝒛 𝒛
𝒚 𝒚
(111) (112) (-100) (-1-11)
𝒙 𝒙
✓ Select the origin in such a way that it is not on the plane
✓ Find intercepts along the axes
Single plane = ()
✓ Take reciprocal Family of planes = {}
✓ Covert to smallest integers
(110) (111) (112)
(-100) (-1-11) (100)
