Lecture 8

Closest-packed structures
X-ray Diffraction

30 August 2022

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Last class: We saw ABAB stacking leads to the HCP crystal
structure
A
B B B
Note: B and C are C C

equivalent positions.

We cannot
simultaneously place
atoms in both B and C
positions. Their
spacing is less than
the atomic diameter!

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All three layers, A, B and C laid on top of each other. Difficult to visualize,
but what can this be..?

A A
A A
A A
A A
A A A
A
B B
B B
B B B B
B
B
B B B C
C
C C
C C
C C
C C
C C
C

B
B B
B B
B B
B B B
B
B

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It is actually FCC!
This closest-packed plane is (111) and the closest-packed directions are <110>,
which lie in this plane!

(111)
<110> A A A A A A A
B B B B B B
C C C C C C
B B B B

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 A better view of how the ABC stacking is in fact FCC!

Surprisingly, this is no
longer hexagonal!

These close-packed layers

A, B & C are the (111)
planes of the FCC crystal!

W. D. Callister, Materials Science and Engineering. 5

Let’s revisit the earlier problem: Packing density of (110) planes
{111}
Packing density for (111) planes.

No. of atoms = 3 corner atoms x

(1/6) + 3 edge atoms x (1/2) = ½
+ 3/2 = 2 atoms. <110>

√
Area of the triangle =

Packing density = √
. √ √
Equilateral
triangle with
side a√2
Now you can relate structures to the Coordination Number

A A A A A A A
B B B B
HCP: ABABAB… C
B
C C C C
stacking. A
B B B B B B
A A A A A A A
C B B B
B B

FCC: ABCABC… C C
A
C C C

B B B B B B
C

12 nearest
neighbours in both
cases.

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How are crystal structures determined?

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 How are crystal structures determined?

X-ray Diffraction Scattered/diffracted

X ray beam

• The phenomena of constructive Material

& destructive interference play a
role.
Incident X ray beam
• The scattered beam, i.e. its
intensity and direction enable
analysis of crystal structures. Transmitted X ray
beam

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Scattering of X-rays by atoms

A
• X-rays are scattered by electrons
in an atom.
• This happens in all directions as
shown in the figure.
• Whether we get a diffracted beam
in a particular direction A
depends on the occurrence of
constructive interference between
beams scattered by all atoms in
that direction.

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So how does this help us with crystal structures?

• Bragg showed that when a

material shows a scattered
x-ray beam, it can always
(hkl) planes
be thought of as a
“reflection” from some set
of parallel crystallographic
planes inside the material.

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Note that the angle made ( ) is with the set of parallel planes,
and not the surface, per se!

• What if there is also a

scattered beam at some other
angle 1 to the surface?
• Even then, it can be
considered as a reflection 1 1 (h’k’l’)

from some other set of planes planes

(h’k’l’).

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Analogy with optical reflection:
• The incident beam, the diffracted beam and
the plane normal are coplanar.
• Also, the incident and diffracted beams make
equal angles with the set of planes.

Note, however, that unlike optical reflection, the

angle is with the set of planes and not the
surface as such.

Hence the angle made with the surface can be

different from that made with the set of planes,
unless, the set of planes is parallel to the surface
itself.

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This really helps in crystal structure studies – Bragg’s Law!

• For diffraction to occur, rays 1’ and 2’ should be in

phase.
Ray 1’
Ray 1
• Path Difference = BC+CD =
• This should be an integral multiple of . Ray 2’

• Ray 2
n is an integer, called the order of reflection. A

𝜃 𝜃
Using concepts linking order of reflection to the 𝑑 D
B
interplanar spacings of parallel planes,
for most of our work, n can be taken to be 1. C
Hence the following equation can be used.

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