EVOLUTIONARY QUANTITATIVE FULL-PROFILE X-RAY PHASE ANALYSIS BASED ON THE RIETVELD METHOD, A SELF-CONFIGURABLE MULTIPOPULATION GENETIC ALGORITHM AND ELEMENTAL ANALYSIS DATA

We developed a self configuring genetic algorithm to quantify phase concentrations in a crystalline sample from powder X-ray diffraction data. The algorithm does not require the fine-tuning of parameters, which is inherent to most evolutionary algorithms. The software executing the algorithm uses parallel computing and allows performing reference-free quantitative phase analysis on a personal computer, a computing cluster or with the help of a computer network. The suggested method was tested on a set of trial samples with known composition. It was demonstrated that one may use data on the chemical composition of a sample to increase the accuracy of quantitative phase analysis.

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