MS 1020 (MS5050): Metallic Materials (Advanced Physical Metallurgy)

1L (3L)-0T-0P-1(3)
06.08.2019

Pinaki P Bhattacharjee
Department of Materials Science and Metallurgical Engineering
IIT Hyderabad
 Atomic packing fraction

𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑐𝑐𝑢𝑝𝑖𝑒𝑑 𝑏𝑦 𝑡ℎ𝑒 𝑎𝑡𝑜𝑚𝑠

𝐴𝑡𝑜𝑚𝑖𝑐 𝑝𝑎𝑐𝑘𝑖𝑛𝑔 𝑓𝑟𝑎𝑐𝑡𝑖𝑜𝑛 =
𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑡ℎ𝑒 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙

𝑒𝑓𝑓𝑒𝑐𝑡𝑖𝑣𝑒 𝑛𝑢𝑚𝑏𝑒𝑟 𝑜𝑓 𝑎𝑡𝑜𝑚𝑠 ∗ 𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑡ℎ𝑒 𝑖𝑛𝑑𝑖𝑣𝑖𝑑𝑢𝑎𝑙 𝑎𝑡𝑜𝑚𝑠

=
𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑡ℎ𝑒 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙
4
2 ∗ 3 𝜋𝑟 3
=
𝑎3
3𝑎 = 4𝑟; 𝑟 = 3𝑎/4 = 0.68
 𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑐𝑐𝑢𝑝𝑖𝑒𝑑 𝑏𝑦 𝑡ℎ𝑒 𝑎𝑡𝑜𝑚𝑠
𝐴𝑡𝑜𝑚𝑖𝑐 𝑝𝑎𝑐𝑘𝑖𝑛𝑔 𝑓𝑟𝑎𝑐𝑡𝑖𝑜𝑛 =
𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑡ℎ𝑒 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙

𝑒𝑓𝑓𝑒𝑐𝑡𝑖𝑣𝑒 𝑛𝑢𝑚𝑏𝑒𝑟 𝑜𝑓 𝑎𝑡𝑜𝑚𝑠 ∗ 𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑡ℎ𝑒 𝑖𝑛𝑑𝑖𝑣𝑖𝑑𝑢𝑎𝑙 𝑎𝑡𝑜𝑚𝑠

=
2𝑎 = 4𝑟 𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑡ℎ𝑒 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙
4
4 ∗ 3 𝜋𝑟 3
=
𝑎3
4
4 ∗ 𝜋𝑟 3
= 3
(2 2)3 𝑟 3
=0.74
 Linear and Planar Density

𝑛𝑜 𝑜𝑓 𝑎𝑡𝑜𝑚𝑠 𝑖𝑛 𝑡ℎ𝑒 𝑔𝑖𝑣𝑒𝑛 𝑑𝑖𝑟𝑒𝑐𝑡𝑖𝑜𝑛

𝐿𝑖𝑛𝑒𝑎𝑟 𝑑𝑒𝑛𝑠𝑖𝑡𝑦 =
𝑙𝑒𝑛𝑔𝑡ℎ 𝑜𝑓 𝑡ℎ𝑒 𝑑𝑖𝑟𝑒𝑐𝑡𝑖𝑜𝑛 𝑣𝑒𝑐𝑡𝑜𝑟

Calculate the linear density of FCC unit cell along [100], [110] and [111] directions in terms
of atomic radius R

No. of atoms centered on [111] = 2*1/2 =1

Length of the direction vector = 3𝑎
Linear density = 2r 6
1
LD111=2𝑟 6
2𝑎 = 4𝑟 1
LD100=2𝑟 2
2 1
LD110=4𝑟= 2𝑟
Therefore, LD110 > LD100 > LD111
 𝑛𝑜 𝑜𝑓 𝑎𝑡𝑜𝑚𝑠 𝑜𝑛 𝑎 𝑔𝑖𝑣𝑒𝑛 𝑝𝑙𝑎𝑛𝑒
𝑃𝑙𝑎𝑛𝑎𝑟 𝑑𝑒𝑛𝑠𝑖𝑡𝑦 =
𝑎𝑟𝑒𝑎 𝑜𝑓 𝑡ℎ𝑒 𝑝𝑙𝑎𝑛𝑒

$$ Calculate the planar density of BCC for [100], [110] and [111] planes

2a
1
4∗ 4 +1 2
(𝑃𝐷)110 = = 2
(𝑎 ∗ 2𝑎) 𝑎

2a
1
3∗ 1 1.732
(𝑃𝐷)111 = 6 = =
a 3 2 3𝑎2 3𝑎2
1 (( 2𝑎)
4
4 ∗ (4) 1 0.577
(𝑃𝐷)100 = = =
(𝑎 ∗ 𝑎) 𝑎2 𝑎2
 Atomic configuration on different planes
(100) (110)
(110) (111)
(111)
(100)

SC
SC
a
2a 2a

FCC
BCC

2a
a 2a

BCC
FCC a a

2a 2a
 SC FCC BCC
Atoms / Area / Area Atoms / Area / Area Atoms / Area / Area
Area Area Area

(100) 1/a2 /4 = 0.785 2/a2 /4 = 0.785 1/a2 3/16 = 0.589

(110) 2/(2a2) 0.707(/4) = 2/a2 2/8 = 0.555 2/a2 32/16 = 0.833

0.555

(111) 1/(3a2) 0.577(/4) = 4/(3a2) /(23) =0.9068 1/(3a2) 3/16 = 0.34

0.453
 Further on crystal structure

 Angle (θ) between two directions (u1v1w1) and (u2v2w2)

u1u2  v1v2  w1w2 1
cos   
u12  v12  w12 u2 2  v2 2  w2 2

What are the conditions that two directions (u1v1w1) and (u2v2w2) are parallel and normal to
each other?
𝒖𝟏 𝒖𝟐 + 𝒗𝟏 𝒗𝟐 + 𝒘𝟏 𝒘𝟐 = 𝟎
 Angle (θ) between two planes (h1k1l1) and (h2k2l2)

• In cubic system the plane normal has the same set of indices as the plane i.e. [h1k1l1] is perpendicular to
(h1k1l1).
• Therefore, the angle between the two planes is given by the angle between the two plane normal i.e.
angle between the directions [h1k1l1] and [h2k2l2]

h1h2  k1k2  l1l2 1

cos   
h k l
1
2
1
2
1
2
h2 2  k2 2  l2 2
 Planes of a Zone and Zone Axis

•Planes of a zone are planes which are parallel to one line called zone axis i.e. the direction
is contained by all the planes
• The set of planes is specified by giving the zone axis.

What is the condition that a plane (hkl) belongs to the zone [uvw]?

[hkl] will be perpendicular to [uvw]

𝑊𝑒𝑖𝑠𝑠 𝑧𝑜𝑛𝑒 𝑙𝑎𝑤: ℎ𝑢 + 𝑘𝑣 + 𝑙𝑤 = 0

$$ For two given planes (h1k1l1) and (h2k2l2) find the zone axis
 Voids
•Three dimensional array of spheres will give rise to void space
between them. These are interstitial voids.

•The two main type of voids are the Tetrahedral and Octahedral
voids

Tetrahedron: Polyhedron with

Octahedron: Polyhedron with 4 faces composed of 4
8 faces (equilateral triangles equilateral triangles three of
which meet at the vertex). which meet at the vertex.
 Octahedral voids in FCC unit cell

Body centre Cube edge

• Octahedral voids are equidistant from six atoms
• Octahedral voids: at the body centers (½ ½ ½ ) and middle of the cube
edge i.e. (1/2 0 0)
•There are total 1+(12 * ¼) = 4 octahedral voids/unit cell
What is the largest sphere that can fit into an
FCC octahedral void without distortion?
𝑅 + 2𝑟 + 𝑅 = 𝑎,
𝑤ℎ𝑒𝑟𝑒 𝑅 = 𝑟𝑎𝑑𝑖𝑢𝑠 𝑜𝑓 𝑟𝑒𝑔𝑢𝑙𝑎𝑟 𝑎𝑡𝑜𝑚𝑠,
𝑟 = 𝑟𝑎𝑑𝑖𝑢𝑠 𝑜𝑓 𝑖𝑛𝑡𝑒𝑟𝑠𝑡𝑖𝑡𝑖𝑎𝑙 𝑎𝑡𝑜𝑚𝑠

2𝑎 = 4𝑅, ∴ 𝑎 = 2 2𝑅

∴ 2 𝑅 + 𝑟 = 𝑎 = 2 2𝑅 ∴ 𝑟 = 2 − 1 𝑅 = 0.414𝑅
 Tetrahedral voids in a FCC unit cell

•Tetrahedral voids: Equidistant from four atoms.

•¼ and ¾ along 4 body diagonals
•Total 8 tetrahedral voids
•Voids/atom = 8/4 = 2
What is the largest sphere that can fit in a tetrahedral void?
 Solid solution and compounds

• Solid solution:
Solute and solvents are solids
May be substitutional or interstitial
In substitutional solid solution the solute atoms occupy regular atomic
positions (i.e. replace solvent atoms from these positions)
In interstitial solid solution the solute atoms are located at interstitial
sites i.e. Octahedral or tetrahedral sites (Usually small atomic size
elements become interstitials e.g. C, N, O)
 Random vs Ordered
• Substitutional solid solution may be random or ordered
Random: random arrangement of atoms at atomic sites, especially at elevated temperatures
Ordered: May change over to a ordered arrangement up on cooling
Cu-50%Zn forms a disordered BCC structure at temperatures above 470°C. Below 470°C the alloy
becomes ordered, with all the Cu atoms occupying the cube corners and zinc atoms occupying the body
centers (or vice-versa)

Al
Average atom
Ni

2𝑎 = 4𝑟
2𝑎 = 4𝑟

a
a
Ordered solid solution with corner and face
Random solid solution
atoms are occupied by particular atoms
with average atoms
 Hume-Rothery Rule

Empirical rules that govern the formation of substitutional solid solution. For achieving extensive
solid solubility the following conditions should be met:
(i) Size factor: the solute and solvent atoms should not differ in size by more than 15%
(ii) Valency and crystal structure of the elements are same
(iii) Electronegativity difference is small

Cu-Ni system shows extensive solid solubility because:

Cu: FCC atomic radius = 1.28 electronegativity 1.9
Ni: FCC atomic radius = 1.25 electronegativity 1.8

What happens if these conditions are not met?

Incomplete solid solubility