Evolutionary Quantitative Full-Profile X-Ray Phase Analysis Based on the Rietveld Method, a Self-Configurable Multipopulation Genetic Algorithm and Elemental Analysis Data

Developing and programming the algorithm of refinement of the crystal structure of materials with possible isomorphous substitution

“…The main method is to simulate annealing, implemented in a number of known programs (TOPAS [10], EXPO [11]). To a lesser extent, genetic algorithms are used (MAUD program [12]). Both methods are used to minimize the objective function, which, like the Rietveld method, is based on the difference between the calculated and experimental diffractograms.…”