A probability-based socring technique for phase identification in X-ray powder diffraction

Abstract

A multiphase identification search/match algorithm based on a probability scoring procedure has been designed and implemented as the kernel of the SANDMAN program. The probability distributions associated with the inexactitudes of the line intensities and d spacings (line positions) are discussed. Methods are developed to narrow the widths of the distributions by separating systematic and random errors. The probability-based scoring algorithm is applied to diffractograms exhibiting substantial specimen displacement error, small broad peaks and large lineintensity variations.