MULTI-POPULATION GENETIC ALGORITHM FOR CRYSTAL STRUCTURES SOLUTION FROM X-RAY POWDER DIFFRACTION DATA : сборник научных трудов

Описание

Тип публикации: статья из журнала

Год издания: 2018

Ключевые слова: genetic algorithms, X-ray powder diffraction, crystal structure analysis in direct space, full-profile analysis, Rietveld method

Аннотация: The crystal structures of over two hundred new substances are annually solved from powder diffraction data by methods of global optimization. A common problem of these methods is a deterioration in the convergence with an increase in the complexity of determined structures due to a non-linearly growing of problem's complication andПоказать полностьюstagnation in the numerous local minima of the R-factor hypersurface. The present paper describes an approach for automated crystal structure solution from powder diffraction data using the multi-population genetic algorithm (MPGA). The MPGA convergence charts and the atomic positions distribution maps of the MPGA populations for solving one of crystal structures are given.

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Издание

Журнал: INTERNATIONAL JOURNAL ON INFORMATION TECHNOLOGIES AND SECURITY

Выпуск журнала: Vol. 10, Is. 2

Номера страниц: 119-128

ISSN журнала: 13138251

Место издания: SOFIA

Издатель: UNION SCIENTISTS BULGARIA

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