MWP-fit: a program for multiple whole-profile fitting of diffraction peak profiles byabinitiotheoretical functions

Abstract

A computer program has been developed for the determination of microstructural parameters from diffraction profiles of materials with cubic or hexagonal crystal lattices. The measured profiles or their Fourier transforms are fitted byabinitiotheoretical functions for size and strain broadening. In the calculation of the theoretical functions, it is assumed that the crystallites have log-normal size distribution and that the strain is caused by dislocations. Strain and size anisotropy are taken into account by the dislocation contrast factors and the ellipticity of the crystallites. The fitting procedure provides the median and the variance of the size distribution and the ellipticity of the crystallites, and the density and arrangement of the dislocations. The efficiency of the program is illustrated by examples of severely deformed copper and ball-milled lead sulfide specimens.