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.
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