Pitfalls in the Evaluation of X-ray Diffraction Line Shape

Abstract

The sources of errors in the analysis of X-ray diffraction profiles are described, and recipes are given to minimise or eliminate these errors. It is proposed that a sample at high temperatures is used as a standard. The influence of measurement statistics on the Fourier transform of deconvoluted functions is demonstrated through computer simulations. The necessity for smoothing procedures is stressed. It is shown how the parameter step width, number of sampling points, and position of origin for the Fourier transformation can be optimised, and thus a reliable basis can be created for the interpretation of the Fourier transform in terms of crystallite size, size distribution, and micros train.