DIFFRACTION II: INTENSITIES OF DIFFRACTED BEAMS

4-1 INTRODUCTION

As stated earlier, the positions of the atoms in the unit cell affect the intensities but not the
directions of the diffracted beams. That this must be so may be seen by consideringthe two
structures show in the fig.4-1. Both are orthorhombic with two atoms of the same kind per unit cell,
but the one on the left is base-centered and the one on the right body-centered. Either is derivable
from the other by a simpe shift of one atom by the vector 21 c .

Consider reflections from the (001) planes which are shown in profile in fig.4-2. For the
base-centered lattice shown in (a), suppose that the bragg law is satisfied for the particular values of
λ and Ө employed. This means that the path difference ABC between rays 1’ and 2’ is one
wavelength, so that rays 1’ and 2’ are in phase and diffraction occurs in the direction shown.
Similarly, in the body-centered lattice shown in (b), rays 1’ and 2’ are in phase , since their path
difference ABC is one wavelength. However, in this case, there is another plane of atoms midway
between the (001) planes, and the path difference DEF between rays 1’ and 3’ is exactly half of ABC,
or one-half wavelength. Thus rays 1’ and 3’ are completely out of phase an annul each other.
Similarly, ray 4’ from the next plane down (not shown) annuls ray 2’ , and so on throughout the
crystal. There is no 001 reflection from the body-centered lattice.

This example shows how a simple rearrengement of atoms within the unit cell can eliminate a
reflection completely. More generally, the intensity of diffracted beam is changed, not necessarily to
zero, by any change in atomic positions, and conversely, we can determine atomic position only by
observations of diffracted intensities. To establish an exact relation between atom positions and
intensity is the main purpose of this chapter. The problem is complex because of the many variables
involved, and we will have to proceed step by step : we will consider how x-rays are scattered first by
a single electron, then by an atom , and finally by all the atoms in the unit cell. We will apply these
results to the powder method of x-ray diffraction only, and to obtain an expression for the intensity
of a pwder pattern line, we will have to consider a number of other factors which affect the way in
which a crystalline powder diffracts x-rays.