E54 Discussion

Week 2
Arunima Bhattacharjee
Department of Chemical Engineering and
Material Science
arunimab@uci.edu

Quiz

Question 1
What is the name of the
crystal structure shown
below?
A)
B)
C)
D)

SC
BCC
FCC
HCP
3

Question 2
What is the coordination
number of the structure
shown below?
A)
B)
C)
D)

2
4
8
12
4

Question 3
What is the name of the
crystal structure shown
below?
A)
B)
C)
D)

SC
BCC
FCC
HCP
5

Question 4

What is the proper notation

for a single direction in a FCC
structure?
A)
B)
C)
D)

()
[]
<>
{}
6

Question 5

Which plane does the highlighted structure represent

A)(112)
B)(111)
C)(110)
D)(102)

Topics

Crystalline Materials
Crystal Structure
Metals and Ceramics

Atomic Packing Fraction (APF) and

Density

Crystal Structure
Crystal Structure
Periodic arrangement of atoms in a ordered
structure. Due to minimization of energies.
Unit cell: the simplest repeating unit in a
crystal
Lattice: Array of infinitely repeating atoms in 3D space
Basis: Vector(s) coordinates of atoms relative
to the lattice point

Crystal Structure = Lattice + Basis

10

Crystal Structure (Cont.)

7 different crystal systems but cubic and
hexagonal the most common
14 different crystal structures
Only responsible to know 4
Cubic
Simple Cubic (SC)
Face Centered Cubic (FCC)
Body Centered Cubic (BCC)

Hexagonal
11

Simple Cubic (SC)

Number
of Atoms in Unit Cell
8 atoms at corner with each of a atom
(8 atoms) * () = 1 atom
Primitive unit cell: 1 atom per unit cell
a = lattice parameter (length of cube edg

Coordination Number (CN)

Number of nearest neighbors
CN = 6

12

Simple Cubic (SC) (Cont.)

Lattice

Parameter (unit cell

edge length)
a = 2r
Unit Cell Volume (Cube)
Vc = a3
Volume of Atoms in Unit Cell
(Sphere)
Vs = r3
Vs = (1)
Atomic Packing Factor (APF)
APF = = 0.52
52% of the unit cell occupied
by atoms

13

Body Centered Cubic (BC)

Number
of Atoms in Unit Cell
8 atoms at corner with each of a atom
1 atom at center totally enclosed
(8 atoms) * () + 1 atom= 2 atoms
Non-primitive unit cell

Coordination Number (CN)

Number of nearest neighbors
CN = 8

14

Body Centered Cubic (BC) (Cont.)

Lattice

Parameter (unit cell

edge length)
a=r
Unit Cell Volume (Cube)
Vc = a3 = =
Volume of Atoms in Unit Cell
(Sphere)
Vs = r3
Vs = (2) =
Atomic Packing Factor (APF)
APF = = 0.68
68% of the unit cell occupied
by atoms
15

Face Centered Cubic (FCC)

Number
of Atoms in Unit Cell
8 atoms at corner with each of a atom
6 atoms at the face with each of a atom
(8 atoms) * () + (6 atom) * () = 4 atoms
Non-primitive unit cell

Coordination Number (CN)

Number of nearest neighbors
CN = 12

16

Face Centered Cubic (FCC) (Cont.)

Lattice

Parameter (unit cell

edge length)
a=
Unit Cell Volume (Cube)
Vc = a3 = =
Volume of Atoms in Unit Cell
(Sphere)
Vs = r3
Vs = (4) =
Atomic Packing Factor (APF)
APF = = 0.74
74% of the unit cell occupied
by atoms (Highest APF, close
packed structure)

17

Hexagonal Close Packed (HCP)

Number

of Atoms in Unit Cell

12 atoms at corner with each of a
atom
2 atoms at the face with each of a
atom
3 atoms mid-plane totally enclosed
(12 atoms) * () + (2 atom) * () + 3
atoms
= 6 atoms
Coordination Number (CN)
Non-primitive unit cell
Number of nearest neighbors
CN = 12

18

Hexagonal Close Packed (HCP) (Cont.)

Lattice

Parameter (unit cell

edge length)
Two parameters (a & c)
a=
c/a = 1.633
Unit Cell Volume (Hexagon)
Vh =(6) (c) =(6) [1.633(2r)]
Volume of Atoms in Unit Cell
(Sphere)
Vs = r3
Vs = (6) =
Atomic Packing Factor (APF)
APF = = 0.74
74% of the unit cell occupied
by atoms (Highest APF, close

19

Density Calculations

20

Density Calculations (Cont.)

Linear Density LD =

Number of atoms centered on a direction

Unit length of direction vector

21

Density Calculations (Cont.)

Planer Density PD =

Number of atoms centered on a plane

Area of the plane

(100) Plane on FCC

a = r

22

Crystal Directions and Planes

Identifying and Drawing Directions
Cubic systems

Identifying and Drawing Planes

Miller indices
Cubic and hexagonal systems

23

Identifying Directions
Procedure for Identifying Directions
1. Determine vector components [final(head)
initial(tail)]
2. Convert the individual translations into [uvw]
notation
Keep sign (bar) and convert fractions to lowest
Examples
integers
Use brackets [] with <> representing a family of
directions

24

Drawing Directions
Procedure for Drawing Directions
1. Place the origin so the direction is inside the unit
cell
Negative or positive?
2. Covert the [uvw] notation into vectors from the
origin
Bar = negative sign and reduce to fraction
3.
Project the [uvw] inside the unit cell and connect
Examples
the
origin to final position
[1

25

Identifying Planes (Cubic)

Procedure for Identifying Planes (Cubic)
1. Place the origin so it does not lay on the plane
2. Determine where the plane intersects the x,y,z axis
mean the plane is parallel to the plane
3. Convert to miller index notation (hkl)
Take the reciprocal
Clear fractions, but do not reduce to lowest
integers
Use parentheses () with {} representing a
family of planes

26

Cubic Example (Identifying)

Plane 1
1.
2.

Intercepts
Reciprocals

3.

Reduction

4.

Miller Indices

x
y
z

1/2

1/ 1/(1/2) 1/
0
2
0
0
2
0
(020)

Plane 2

3.

x
y
z
1/2
-1/2 1
Intercepts
Reciprocals 1/(1/2) -1/(1/2) 1/1
2
-2
1
Reduction
2
-2
1

4.

Miller Indices

1.
2.

(221)
27

Drawing Planes (Cubic)

Procedure for Drawing Planes (Cubic)
1. Place the origin so it does not lay on the plane
Negative or positive?
2. Convert miller index notation to x,y,z
Take the reciprocal
0
3. Determine where the plane intersects the x,y,z axis
mean the plane is parallel to the plane
4. Fill in the plane

28

Cubic Example (Drawing)

(

(212

()

()

29

Identifying Planes (Hexagonal)

Procedure for Identifying Planes (Hexagonal)
1. Place the origin so it does not lay on the plane
2. Determine where the plane intersects the a1,a2,z
axis
mean the plane is parallel to the plane
3. Convert to miller index notation (hkil)
Take the reciprocal
Clear fractions, but do not reduce to lowest
integers
i = -(h+k)
Use parentheses () with {} representing a
family of planes
30

Hexagonal Example (Identifying)

1.
2.

Intercepts
Reciprocals

3.

Reduction

a1

1/
0
0

a2
z

1/2
1/ 1/(1/2)
0
2
0
2

4. No fractions to clear
. h = 0, k = 0, l = 2
. Convert to 4 index system (hkil) by

i (h k) (0 0) 0
This is the

(0002)

plane
31

Hexagonal Example (Drawing)

Procedure for Drawing Planes (Hexagonal)
1. Convert miller index notation to a1,a2,z
Drop the i term
Take the reciprocal
0
2. Determine where the plane intersects the a1,a2,z
axis
mean the plane is parallel to the plane
3. Fill in the plane

32

Hexagonal Example (Drawing)

z

a2
a3
a1

33

Questions?

34