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

International Workshop "Advanced Technologies in Material Science, Mechanical and Automation Engineering – MIP: Engineering – 2019"

材料科学;机械制造;原子能学

Zaloga, Aleksandr N^1 ; Burakov, Sergey V^2 ; Yakimov, Igor S^1 ; Gusev, Konstantin A^2 ; Dubinin, Petr S^1

Siberian Federal University, Krasnoyarsk, Russia^1

Reshtnev Siberian State University of Science and Technology, Krasnoyarsk, Russia^2

关键词: Computational experiment;    Full profile analysis;    Island model;    Polycrystalline;    Powder diffraction;    Qualitative advantages;    X-ray powder;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/537/2/022002/pdf
DOI  :  10.1088/1757-899X/537/2/022002

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

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.