BITS Pilani

Hyderabad Campus
Engineering Materials : ENGG ZC 232
Instructor:B.HariharaVenkataraman

Lecture 3
3
rd
August

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RECAP

• Crystalline and Non - Crystalline Material
• Classification of crystal system
• Three simplest metallic crystal structures
• Theoretical density calculation
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Sketch of one-third of an HCP unit cell
Consider the tetrahedron labeled as JKLM
Atom at point M + Midway + Top and
bottom faces of the unit cell

MH = c/2

Atoms at points J, K, and M, all touch
one another,
JM = JK = 2R = a
Exercise Problem. No : 4.3
For the HCP Crystal Structure, Show that the ideal c/a ratio is 1.633
(JM)
2
= (JH)
2
+ (MH)
2


or

a
2
= (JH)
2
+ (c/2)
2

Furthermore, from triangle JHM,
JH length + Equilateral triangle JKL
cos30° = (a/2)/ JH

JH = a/√3

Substituting this value for JH in the
above expression yields

c/a = 1.633
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Exercise Problem. No : 4.10


Titanium has an HCP crystal structure and a density of 4.51 g/cm
3
.

Atomic Weight = 47.9 g/mol

(a) What is the volume of its unit cell in cubic meters?

(b) If the c/a ratio is 1.58, compute the values of c and a.

n = 6 atoms/unit cell
A
Ti
= 47.9 g/mol


Part a : Answer

V
C
= 1.058 x 10
-28
m
3



V
C
= 6R
2
c√3
R = a/2

V
C
= 6(a/2)
2
c√3
(c = 1.58a)





Part b : Answer

a = 0.296 nm
c = 0.468nm

V
C
= nA
Ti
/

ρN
A

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Crystallographic points, Directions and Planes
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Necessary to specify a particular point +
Crystallographic direction (or) Crystallographic
plane of atoms.

Convention ------------ Three numbers or Indices
are used to designate the

POINT LOCATIONS, DIRECTIONS and PLANES.


POINT COORDINATES

Position of any point + Specified in terms of its
generalized coordinates (q,r and s).

P = qa + rb + sc
(a,b and c - Unit cell edge lengths)

where q, r and s are some fractional lengths.

Values of q, r and s - less than (or) equal to unity.
Crystalline materials :
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Example Problem 3.1
Location of Points having specified coordinates
For the unit cell shown in Fig. (a), locate the point having coordinates ¼ 1 ½
a = 0.48 nm, b = 0.46 nm, c = 0.40 nm; q = ¼ , r = 1, s = 1/2
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ANSWER
a = 0.48 nm, b = 0.46 nm, c = 0.40 nm; q = ¼ , r = 1, s = 1/2
P = qa + rb + sc
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Crystallographic Directions


Defined as a line between two points (or) Vector
Represent Directions in Square Brackets.











All parallel directions will have the same indices

[100], [110] and [111] directions in the unit cell
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Steps :

1. Construct appropriate unit cell
& coordinate system.

2. for [110] direction, find
projections along x, y, and z
axes (i.e. a, -a, 0).

3. Direction : Define a vector
which is passing from origin to
that point P(a, -a, 0).

-

Draw a [110] direction within a cubic unit cell.

-
Example Problem 3.4
Line in green color
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• Crystallographic planes are specified by Miller indices (hkl)

• Any two planes parallel to each other are equivalent and
have identical indices.
Crystallographic Planes
Procedure:

1. Determine the intercepts made by the plane with the three axes. If the
plane passes through the origin pick a parallel plane within the unit cell.

2. Calculate the reciprocals of the intercepts.

3. Divide by a common factor to convert to smallest possible integers.

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z
x
y
a b
c
4. Miller Indices (110)
1. Intercepts 1 1 
2. Reciprocals 1/1 1/1 1/
1 1 0
3. Reduction none
Example 1 a b c
Determine the miller indices of the plane
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Example 2 a b c
z
x
y
a b
c
4. Miller Indices (100)
1. Intercepts 1/2  
2. Reciprocals 1/½ 1/ 1/
2 0 0
3. Reduction 1 0 0
Crystallographic Planes
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Crystallographic Planes
z
x
y
a b
c



Example 3
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Example 3
a b c
1. Intercepts
2. Reciprocals
1/½ 1/1 1/¾
2 1 4/3
3. Reduction 6 3 4
4. Miller Indices (634)
1/2 1 3/4
ANSWER
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Exercise Problem. No. 3.22


DETERMINE THE MILLER INDICES FOR THE PLANES SHOWN IN THE FOLLOWING UNIT CELL
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x y z

Intercepts in terms of a, b, and c 1/2 1/3 ∞

Reciprocals of intercepts 2 3 0



Miller Indices (230)
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Any two planes parallel to each other
are equivalent and have identical
indices.
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X
Y
Z
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(111)
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PROBLEMS
3.2. Below is a Unit Cell for a hypothetical metal

(a) To which crystal system does this unit cell belong?

(b) What would this crystal structure be called?

(c) Calculate the density of the material, given that its
at. weight is 141g/mol?.




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ANSWER

(a) The unit cell shown belongs to the Tetragonal crystal system
(a = b = 0.35 nm, c = 0.45 nm, and α = β = γ = 90°)

(b) The crystal structure would be called body-centered tetragonal.

(c) As with BCC, n = 2 atoms/unit cell. Also, for this unit cell

V
C
= (3.5 × 10
−8
cm)
2
(4.5 × 10
−8
cm)
= 5.51 ×10
−23
cm
3


ρ = nA/V
C
N
A

= (2 X 141)/(5.51 × 10
-23
cm
3
)(6.023 × 10
23
atoms/mol)
= 8.49 g/cm
3
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1) LINEAR DENSITY

2) PLANAR DENSITY
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vector direction of length
vector direction on centered atoms of number
Density Linear 
UNITS OF LINEAR DENSITY ----------------- Reciprocal length
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Determine the linear density of the [110] direction












FCC Unit cell with the [110] direction
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Bottom face of the unit cell
Direction vector

Center of the atom X, Y and Z

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No. of atoms on the direction vector - 2

Length of the vector - 4R
R 2
1
4R
atoms 2
Density Linear
110
 
X and Z Corner atoms :
Shared with one other adjacent unit cell
Y atom :
Lies within the unit cell
vector direction of length
vector direction on centered atoms of number
Density Linear 
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plane of area
plane a on centered atoms of number
Density Planar 
UNITS OF PLANAR DENSITY ------------------- Reciprocal Area
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Atomic packing of FCC (110) plane
Determine the planar density of the (110) plane
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2 4
1
2 8R
atoms 2
density Planar
2 2
110
R
 
No. of atoms on the plane - 2

Area of the plane - (4R) (2R√2)
plane of area
plane a on centered atoms of number
Density Planar 
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Exercise Problem. No : 4.21

Derive linear density expressions for FCC [100] and [111]
directions in terms of the atomic radius R.

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LD
100
= 1atom / 2R√2

Length = Unit cell edge length
For this [111] direction, there is the
equivalence of 1 atom that is centered on the
direction vector.

“z” - length in this figure, which is equal to

z
2
= x
2
+ y
2

z
2
= (4R)
2
+ (2R√2)
2


z = 2R√6

LD
111
= 1atom / 2R√6
vector direction of length
vector direction on centered atoms of number
Density Linear 
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The atomic radius for copper is 0.128 nm

L
100
= 2.76 × 10
9
m
−1


L
111
= 1.59 × 10
9
m
−1


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Exercise Problem. No : 4.23

(a) Derive planar density expressions for FCC (100) and (111)
planes in terms of the atomic radius R.

(b) Compute and compare planar density values for these
same two planes for aluminium.
Atomic radius of aluminium = 0.143 nm
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2 atoms associated with FCC (100)
plane.

Area of the Square = (2R√2)
2
= 8R
2

PD
100
= 1/4R
2

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2 atoms in FCC (111) plane.

Area of the traingle = ½ bh
(2R)
2
+ h
2
= (4R)
2

h = 2R√3


PD
111
= 2 atoms / 4R
2
√3
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PD
100(Al)
= 1.223 × 10
19
m
−2


PD
111(Al)
= 1.412 × 10
19
m
−2

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Single Crystals vs Polycrystals
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CRYSTALS AS BUILDING BLOCKS
Single Crystal

Crystalline solid - Periodic and repeated
arrangements of atoms is perfect.

It exists in nature and also produced
artificially.
GARNET - Found in China
• Some Engineering applications require single crystals
-- Diamond single crystals
for abrasives
-- Turbine blades
Electronic Microcircuits - Single Crystals of silicon and other semiconductors
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GARNET - DIFFERENT FORMS
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Single Crystals are Anisotropic in Nature
Example : Modulus of elasticity (E) in BCC iron
PHYSICAL PROPERTIES OF THE MATERIAL DEPENDS ON THE
CRYSTALLOGRAPHIC DIRECTION
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Polycrystalline Material


Most crystalline - Collection of many small crystals or
grains.

Isotropic in Nature - Grains are randomly oriented.
Engineering applications require Polycrystalline Material
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Various stages of the solidification process
Small Crystals
(or) Nuclei
Growth of the
crystallites
Grains - Irregular
Shape
Grain Structure -
Microscope
Grains are well separated by the Grain Boundary
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• Single Crystals
- Properties vary with
direction: anisotropic.
- Example: the modulus
of elasticity (E) in BCC iron:
• Polycrystals
- Properties may/may not
vary with direction.
- If grains are randomly
oriented: isotropic.
(E
poly iron
= 210 GPa)
- If grains are textured,
anisotropic.
SINGLE VS POLYCRYSTALS
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Kaolinite Single Crystals + Form of Hexagonal Plates
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• Atoms can be arranged and imaged!
Carbon monoxide
molecules arranged
on a platinum (111)
surface.
Iron atoms
arranged on a
copper (111)
surface. These
Kanji characters
represent the word
“atom”.
SCANNING TUNNELING MICROSCOPY
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• Fundamentals of crystalline solids
(Simple crystal structures of Metallic Materials)
• We can predict the density of a material, provided we
know the atomic weight, atomic radius, and crystal
geometry
(e.g., FCC, BCC, HCP).
• Material properties generally vary with single crystal
orientation (i.e., they are anisotropic).

Properties are generally non-directional (i.e., they are
isotropic) in polycrystals with randomly oriented grains.
SUMMARY : METALLIC STRUCTURES