ESO205A: Nature and Properties of Materials

Assignment 6

Q2: Using the concept of structure factor, obtain the reflection conditions and characteristics for
the NaCl crystal structure.

NaCl crystal has a cubic lattice with 4 Na and 4 Cl atoms per unit cell, located as follows:

1 1 1 1 1 1
Na 000 0 0 0
2 2 2 2 2 2
1 1 1 1 1 1
Cl 00 0 0 00
2 2 2 2 2 2

In this case, the proper atomic scattering factors for each atom must be inserted in the structure-factor
equation:
ℎ⁄ + 𝑘⁄ ) ℎ⁄ + 𝑙⁄ ) 𝑘⁄ + 𝑙⁄ )
𝐹 = 𝑓𝑁𝑎 𝑒 2𝜋𝑖(0) + 𝑓𝑁𝑎 𝑒 2𝜋𝑖( 2 2 + 𝑓𝑁𝑎 𝑒 2𝜋𝑖( 2 2 + 𝑓𝑁𝑎 𝑒 2𝜋𝑖( 2 2

ℎ⁄ + 𝑘⁄ +𝑙⁄ ) 𝑙 𝑘⁄ ) ℎ⁄ )
+ 𝑓𝐶𝑙 𝑒 2𝜋𝑖( 2 2 2 + 𝑓𝐶𝑙 𝑒 2𝜋𝑖( ⁄2 ) + 𝑓𝐶𝑙 𝑒 2𝜋𝑖( 2 + 𝑓𝐶𝑙 𝑒 2𝜋𝑖( 2

 𝐹 = 𝑓𝑁𝑎 [1 + 𝑒 𝜋𝑖(ℎ+𝑘) + 𝑒 𝜋𝑖(ℎ+𝑙) + 𝑒 𝜋𝑖(𝑘+𝑙) ]

+𝑓𝐶𝑙 [𝑒 𝜋𝑖(ℎ+𝑘+𝑙) + 𝑒 𝜋𝑖𝑙 + 𝑒 𝜋𝑖𝑘 + 𝑒 𝜋𝑖ℎ ]

The sodium-atom positions are related by the face-centering translations and so are the chlorine-atom
positions. Whenever a lattice contains common translations, the corresponding terms in the structure-
factor equation can always be factored out, leading to considerable simplifications. In this case we
proceed as follows:
𝐹 = 𝑓𝑁𝑎 [1 + 𝑒 𝜋𝑖(ℎ+𝑘) + 𝑒 𝜋𝑖(ℎ+𝑙) + 𝑒 𝜋𝑖(𝑘+𝑙) ]
+𝑓𝐶𝑙 𝑒 𝜋𝑖(ℎ+𝑘+𝑙) [1 + 𝑒 𝜋𝑖(−ℎ−𝑘) + 𝑒 𝜋𝑖(−ℎ−𝑙) + 𝑒 𝜋𝑖(−𝑘−𝑙) ]

The signs of the exponents in the second bracket may be changed, by the relation 𝑒 𝜋𝑖𝑛 = 𝑒 −𝜋𝑖𝑛 .
Therefore,

𝐹 = [1 + 𝑒 𝜋𝑖(ℎ+𝑘) + 𝑒 𝜋𝑖(ℎ+𝑙) + 𝑒 𝜋𝑖(𝑘+𝑙) ] [𝑓𝑁𝑎 + 𝑓𝐶𝑙 𝑒 𝜋𝑖(ℎ+𝑘+𝑙) ]

Here the terms corresponding to the face-centering translations appear in the first factor. These terms
have a total value of zero for mixed indices and 4 for unmixed indices. This shows at once that NaCl has
a face-centered lattice and that

F = 0 for mixed indices,

F2 = 0.
For unmixed indices,
𝐹 = 4 [𝑓𝑁𝑎 + 𝑓𝐶𝑙 𝑒 𝜋𝑖(ℎ+𝑘+𝑙) ]
𝐹 = 4 [𝑓𝑁𝑎 + 𝑓𝐶𝑙 ] if (h+k+l) = even;
𝐹 2 = 16 (𝑓𝑁𝑎 + 𝑓𝐶𝑙 )2
𝐹 = 4 [𝑓𝑁𝑎 − 𝑓𝐶𝑙 ] if (h+k+l) = odd;
𝐹 2 = 16 (𝑓𝑁𝑎 − 𝑓𝐶𝑙 )2

In this case, there are more than four atoms per unit cell, but the lattice is still face-centered. The
introduction of additional atoms has not eliminated any reflections present in the case of the four-atom
cell, but it has decreased some in intensity. For example, the 111 reflection now involves the difference,
rather than the sum, of the scattering powers of the two atoms.

Q3: An X-ray diffractometer recorder chart for an element which has either the BCC or FCC
crystal structure shows diffraction peaks at the following 2 angles: 40o, 58o, 73o, 86.8o, 100.4o, and
114.7o. X-ray source used is Cu K radiation.
(a) Determine the cubic structure of the element
(b) Determine the lattice constants of the element
(c) Identify the element. (Look up into a data book to obtain the unit cell dimensions)

From Bragg’s law, we know

2𝑎 sin 𝜃
 = √ℎ2 + 𝑘2 + 𝑙2 [ = 2d sin] --------------------------- (1)

By squaring both side

2 (ℎ2 + 𝑘 2 + 𝑙2 )
Sin2 = ------------------------------------------------------------------- (2)
4 𝑎2

Since  and 𝑎 are both constants, we can eliminate these by forming ratio of two Sin2.
𝑆𝑖𝑛2 𝜃𝐴 ℎ𝐴 2 + 𝑘𝐴 2 + 𝑙𝐴 2
=
𝑆𝑖𝑛2 𝜃 𝐵 ℎ𝐵 2 + 𝑘𝐵 2 + 𝑙𝐵 2

Ratio of first two sets of principal diffracting planes

For BCC, {110} and {200}
𝑆𝑖𝑛2 𝜃𝐴 12 + 12 + 02
= = 0.5
𝑆𝑖𝑛2 𝜃 𝐵 22 + 02 + 02

For FCC, {111} and {200}

𝑆𝑖𝑛2 𝜃𝐴 12 + 12 + 12
= = 0.75
𝑆𝑖𝑛2 𝜃 𝐵 22 + 02 + 02

(a) Given data

2, in degree , in degree 𝐬𝐢𝐧 𝜽 𝑺𝒊𝒏𝟐 𝜽
40 20 0.3420 0.1170
58 29 0.4848 0.2350
73 36.5 0.5948 0.3538
86.8 43.4 0.6871 0.4721
100.4 50.2 0.7683 0.5903
114.7 57.35 0.8420 0.7090
Ratio of the 𝑆𝑖𝑛2 𝜃 values of the first and second angles
𝑆𝑖𝑛2 𝜃1 0.1170
= = 0.498  0.5
𝑆𝑖𝑛2 𝜃2 0.2350

The crystal structure is BCC since the ratio is 0.5.

(b) Determination of the lattice constant:

By arranging the equation (2)
2 ℎ 2 + 𝑘 2 + 𝑙 2  ℎ2 + 𝑘 2 + 𝑙2
𝑎2 = 𝑎= √
4 𝑆𝑖𝑛2 𝜃 2 𝑠𝑖𝑛2 𝜃

Substituting values of first set of plane (110)

0.154 𝑛𝑚 12 + 12 + 02
𝑎= √ (As 𝑆𝑖𝑛2 𝜃(110) = 0.117 𝑎𝑛𝑑  = 0.154 nm)
2 0.117

 𝑎 = 0.318 𝑛𝑚
(c) Identification of the element
The element is tungsten (W) since this element has a lattice constant of 0.318 nm and is BCC.
Q4 : X-rays of an unknown wavelength are diffracted by a nickel sample. The 2 angle was
102.072o for the {𝟐𝟐𝟎} planes. What is the wave length of the X-rays used? (Assume first-order
reflection i.e., n=1, and lattice constant of nickel = 0.352236 nm).

Given,
2 = 102.072   = 51.036
{ℎ 𝑘 𝑙} = {2 2 0}
n=1
a = 0.352236 nm
We know,
𝑎
𝑑ℎ𝑘𝑙 = √ℎ2 + 𝑘 2 + 𝑙2
0.352236 𝑛𝑚 0.352236
 𝑑220 = √22 + 22 + 02
= 2.8284271 𝑛𝑚

 𝑑220 = 0.1245 𝑛𝑚

From Bragg’s law,

2𝑑 sin 𝜃 2∗0.1245∗ sin(51.036)
= = 𝑛𝑚
𝑛 1

  = 0.1936 nm
The wavelength of the X-rays used is 0.1936 nm.

Q5. Calculate the number of vacancies per cubic meter in gold at 900°C .The energy for vacancy
formation is 0.98 eV/atom. Furthermore, the density and atomic weight for Au are 18.63 g/cm3 (at
900°C) and 196.9 g/mol, respectively.

At any temperature there is a specific number of vacancies in the lattice as a thermodynamic equilibrium
requirement. The relationship which gives this number is:
𝑄
𝑁𝑣 = 𝑁 𝑒𝑥𝑝 (− 𝑘𝑇𝑣 )

Total number of atoms per cubic meter of Au can be found from atomic weight of Au, 𝐴𝐴𝑢 , density and
Avogadro’s number.
𝑎𝑡𝑜𝑚𝑠 𝑔 𝑐𝑚3
𝑁𝐴 𝜌 (6.023∗ 1023 )(18.63 3 ) (106 3 )
𝑚𝑜𝑙𝑒 𝑐𝑚 𝑚
𝑁= 𝐴𝐴𝑢
= 𝑔
196.9
𝑚𝑜𝑙𝑒

112.208∗ 1023 ∗ 106 𝑎𝑡𝑜𝑚𝑠

𝑁= 196.9 𝑚3
 𝑎𝑡𝑜𝑚𝑠
 𝑁 =5.698 x 1028 𝑚3

Now, the number of vacancies at 900oC is

𝑎𝑡𝑜𝑚𝑠 0.98 𝑒𝑉 𝑎𝑡𝑜𝑚𝑠
𝑁𝑣 = 5.698 ∗ 1028 ∗ 𝑒𝑥𝑝 (− 𝑒𝑉 ) = 5.698 𝑒𝑥𝑝(−9.69) ∗ 1028
𝑚3 8.62∗ 10−5 (1173 𝐾) 𝑚3
𝐾

 𝑁𝑣 = 3.527 x 1024 atoms/m3

Q6. In a simple cubic crystal of lattice parameter a = 0.30 nm, a positive edge dislocation of 1mm
long climbs down by 1μm. Find out how many vacancies are lost or created for bringing about this
change?

Structure is simple cubic.

The slip plane and slip direction in simple cubic are {100} and 〈100〉. Hence, burger vector for edge-
dislocation in simple cubic is.
𝑏⃗ = 𝑎 〈100〉
The displacement associated with one dislocation is equal to |𝑏⃗| = 𝑎 = 0.30 𝑛𝑚 .
1 ∗ 106 𝑛𝑚
The number of displacements along the length of dislocation: = Number of vacancies along the
0.3 𝑛𝑚

length of dislocation.
1 ∗ 103 𝑛𝑚
Number of step the dislocation has to climb to result in 1 m displacement = 0.3 𝑛𝑚
1 ∗ 106 𝑛𝑚 1 ∗ 103 𝑛𝑚
Total number of vacancies = ∗ = 1.1 ∗ 1010
0.3 𝑛𝑚 0.3 𝑛𝑚

Q7. Find the character (edge/screw/mixed) of following dislocation line and their Burgers vector

Let 𝑡 be the unit vector along the dislocation line. 𝑏⃗ is the Burgers vector.
We can find the character of dislocation by finding the angle made between 𝑡 and 𝑏⃗. This can be done
using vector dot product and cross product.
(i) 𝑡 = [1̅ 0 1] and 𝑏⃗ = [1 0 1] ;
𝑡 . 𝑏⃗ = -1 + 0 + 1 = 0
∴ 𝑡 and 𝑏⃗ are perpendicular.
This dislocation is of edge-dislocation character.
(ii) 𝑡 = [1̅ 1 0] and 𝑏⃗ = [1 1̅ 0] ;
𝑡 . 𝑏⃗ = -1 -1 + 0 = -2
𝑖 𝑗 𝑘
⃗
𝑡 x 𝑏 = |−1 1 0| = 0
1 −1 0
∴ Dislocation is of screw-dislocation character.
(iii) 𝑡 = [2 2 1] and 𝑏⃗ = [1 1 1] ;
𝑡 . 𝑏⃗ = 2 + 2 + 1  0. Dislocation is not edge dislocation.
𝑖 𝑗 𝑘
𝑡 x 𝑏⃗ = |2 2 1|  0. Dislocation is not screw type.
1 1 1
Hence, it is mixed-dislocation character.

Q8. Is following dislocation reaction possible or not:

We know the dislocation energy is 𝛼|𝑏|2 .

(a) 𝑏3 → 𝑏1 + 𝑏2
𝑎 𝑎 𝑎
[1 0 1̅] → [2 1̅ 1̅] + [1 1 2̅]
2 6 6
𝑎 1⁄ 𝑎 1⁄ 𝑎 1⁄
 2 [(1)2 + (0)2 + (−1)2 ] 2 → 6 [(2)2 + (−1)2 + (−1)2 ] 2 + [(1)2 + (1)2 + (−2)2 ] 2
6
𝑎 𝑎 𝑎
 → +
√2 √6 √6
𝑎2 𝑎2 𝑎2 𝑎2
 𝑏3 2 = and 𝑏1 2 + 𝑏2 2 = + =
2 6 6 3

 Energy of combined dislocation is more than split dislocation. Dislocation reaction is favorable.

𝑎 𝑎 𝑎
(b) 2 [0 1 1] → [1 0 1] + [1̅ 1 0]
2 2
𝑎 𝑎 𝑎
|𝑏3 | = |𝑏1 | = |𝑏2 | =
√2 √2 √2
𝑎2
𝑏3 2 = 𝑏1 2 + 𝑏2 2 = 𝑎2
2

Energy increase if splitting takes place.

So, no dislocation splitting permissible.

Q9. A low angle grain boundary is an array of dislocations. Consider a simple cubic crystal
structure and the rotation axis to be along cube edges. Calculate their spacing if the tilt angle
between the two grains is 5′ (five minutes).
What will be the dislocation spacing when this low angle boundary becomes high angle? (Apply
the conventional definition of high angle GB.)

A tilt boundary can be visualized as an array of dislocation. The misorientation of grain boundary is
related to the spacing between dislocations D by the relationship
𝑏⁄ 𝑏
𝐷= 2
 (for small values of  )
sin(𝜃⁄2) 𝜃

Here b is the Burger vector of dislocation.

(i) For low angle boundary (5)
5 0
 = 5 = (60)
5 
In Radians,  = (60 ∗ ) radians = 1.45 x 10-3 radians
180
𝑏 𝑏
Then, 𝐷 = = = 690 b
𝜃 1.45∗ 10−3

(ii) For higher angle boundaries (  15o)

 = 15o
𝜋
In radians,  = 15 x 180 radians = 0.262 radians
𝑏 𝑏
Then, 𝐷 = = 0.262  4 b
𝜃

Comment: In low angle grain boundary (GB) the dislocations are far apart. In high angle GB the
dislocations are too close and the dislocation starts overlapping. GB in this cannot be modeled as
dislocation array.