Fitting x-ray diffraction peaks by a genetic algorithm and Monte Carlo Markov Chain procedure

Abstract

A fitting procedure based on the use of the Genetic algorithms (GA) and the Markov Chain Monte Carlo (MCMC) bayesian technique is proposed for the modelization of the x-ray diffraction peaks by using the usual standard bell-type functions (pseudo-Voigt, Voigt, etc). The method has been tested with simulated Voigt-shaped profiles at different overlapping degrees and the results have been compared with those obtained by means of the classical Levenberg-Marquardt algorithm, showing its reliability.