Computer Simulation of Powder Patterns

Abstract

A method for computer simulation of X-ray powder diffraction patterns which are identical to those obtained experimentally is described. The calculated pattern is generated directly from the d's (or 2θs) and intensities of the phase(s) and is based on a profile fitting algorithm which uses the instrument function to form the profile shapes at all reflection angles. Examples of simulated patterns of mixtures, line broadening, linear and amorphous backgrounds, and counting noise are given.