Multipopulation Genetic Algorithm for Determining Crystal Structures Using Powder Diffraction Data

Zaloga, A. N.; Yakimov, I. S.; Dubinin, P. S.

doi:10.1134/S1027451018010342

Author:

Zaloga, A. N.

Yakimov, I. S.

Dubinin, P. S.

Corporate Contributor:

Институт цветных металлов и материаловедения

Кафедра композиционных материалов и физико-химии металлургических процессов

Научно-исследовательская часть

Date:

2018-01

Journal Name:

Journal of Surface Investigation

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Bibliographic Citation:

Zaloga, A. N. Multipopulation Genetic Algorithm for Determining Crystal Structures Using Powder Diffraction Data [Текст] / A. N. Zaloga, I. S. Yakimov, P. S. Dubinin // Journal of Surface Investigation. — 2018. — Т. 12 (№ 1). — С. 128-134

Текст статьи не публикуется в открытом доступе в соответствии с политикой журнала.

Abstract:

A method for the automatic determination of crystal structures using powder diffraction data by the multipopulation genetic algorithm is proposed. The advantage of using coevolution with exchange by better individuals over using evolution within a single genetic algorithm without interpopulation exchange is demonstrated. The process of searching for a structural solution using the multipopulation genetic algorithm is illustrated and analyzed by the example of the known Ca2Al3O6F crystal structure (sp. gr. R3̄, a = 17.3237(1) Å, c = 7.0002(0) Å, Z = 6, and V = 1819.38(1) Å3). The fitness functions for the best structural models and atomic position maps at different algorithm operation stages are plotted.

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