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Module 21: X-ray Diffraction

Lecture 21: X-ray Diffraction

We have seen that a one-dimensional periodic arrangement of coherent radia-

tion sources (chain of sources) produces a diffraction pattern. The diffraction
grating is an example. Atoms and molecules have a three dimensional peri-
odic arrangement inside crystalline solids. A diffraction pattern is produced if
the atoms or molecules act like a three dimensional grating. Inside crystalline
solids the inter-atomic spacing is of the order of 1 A. Crystals can produce a
diffraction pattern with X-ray whose wavelength is comparable to inter atomic
spacings. The wavelength of visible light is a few thousand times larger and
this does not serve the purpose.
X-ray is incident on a crystal as shown in Figure 21.1. The oscillating
electric field of this electromagnetic wave induces a oscillating dipole moment
in every atom or molecule inside the crystal. These dipoles oscillate at the
same frequency as the incident X-ray. The oscillating dipoles emit radiation
in all directions at the same frequency as the incident radiation, this is known
as Thomson scattering. Every atom scatters the incident X-ray in all direc-
tions. The radiation scattered from different atoms is coherent. The total
radiation scattered in any particular direction is calculated by superposing
the contribution from each atom.
For a crystal where the atoms have a periodic arrangement, it is convenient
to think of the three-dimensional grating as a set of planes arranged in a one-
dimensional grating as shown in Figure 21.2.
Consider X-ray incident at a grazing angle of θ as shown in Figure 21.2. The
intensity of the reflected X-ray will be maximum when the phase difference

Figure 21.1:


θ θ


Figure 21.2:

Figure 21.3:

between the waves reflected from two successive planes is λ or its integer
multiple. This occurs when

2d sin θ = mλ . (21.1)

This formula is referred to as Bragg’s Law. The diffraction can also occur from
other planes as shown in Figure 21.3.
The spacing between the planes d is different in the two cases and the
maxima will occur at a different angle. The first set of planes are denoted by
the indices (1, 0, 0) and the second set by (1, 1, 0). It is, in principle, possible
to have a large number of such planes denoted by the indices (h, k, l) referred
to as the Miller indices. The distance between the planes is
d(h, k, l) = √ (21.2)
h2 + k 2 + l2
where is the lattice constant or lattice spacing. Note that the crystal has been
assumed to be cubic.
Figure 21.4 shows a schematic diagram of an X-ray diffractometer. This
essentially allows us to measure the diffracted X-ray intensity as a function of
2 θ as shown in Figure 21.4.
Figure 21.5 shows the unit cell of La0.66 Sr0.33 M nO3 . X-ray of wavelength
λ = 1.542A is used in an X-ray diffractometer, the resulting diffraction pattern
with intensity as a function of 2θ is shown in Figure 21.6.
The 2θ values of the first three peaks have been tabulated below. The ques-
tion is how to interpret the different peaks. All the peaks shown correspond
to m = 1 ie. first order diffraction maximas, the higher orders m = 2, 3, ... are
much fainter. The different peaks correspond to different Miller indices which
give different values of d (eq. 21.2). The maxima at the smallest θ arises from
the largest d value which correspons to the indices (h, k, l) = (1, 0, 0). The


Figure 21.4:

other maxima may be interpreted using the fact that θ and d are inversely
h, k, l 2θ
1,0,0 23.10◦
1,1,0 32.72◦
1,1,1 40.33◦


1. Determine the lattice spacing for La0.66 Sr0.33 M nO3 using the data given
above. Check that all the peaks give the same lattice spacing.

2. For a particular crystal which has a cubic lattice the smallest angle θ at
which the X-ray diffraction pattern has a maxima is θ = 15◦ . At what
angle is the next maxima expected? [Ans: 21.5◦ ]

3. For a cubic crystal with lattice spacing a = 2A and X-ray with λ = 1.5 A,
what are the two smallest angles where a diffraction maxima will be

Figure 21.5:

Figure 21.6: