Island model with genetic algorithm for solution of crystal structure from X-ray powder diffraction data

Abstract

In this paper, we consider the problem of the study of polycrystalline substances: restoration of a substance atomic structure by full-profile analysis of powder diffraction data. This task is specific since it is not necessary to find very good solutions on average, but it is necessary to find the best one at least sometimes. To solve this problem, it is proposed to use an evolutionary algorithm based on the cooperative island model. The article describes the main stages and features of the algorithm and notes the qualitative advantages of this model in comparison with other methods (including evolutionary). The description of innovations proposed and the results of computational experiments are given. Conclusions from the experimental results are given, and further prospects for improving the efficiency of this method were noted.