Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2020

Идентификатор DOI: 10.1515/zkri-2020-0030

Ключевые слова: dichotomy algorithm, grid search algorithm, indexing powder diffraction, treor algorithm

Аннотация: One of the key parts of the crystal structure solution process from powder diffraction data is the determination of the lattice parameters from experimental data shortly called indexing. The successive dichotomy method is one of the most common ones for this process because it allows an exhaustive search. In this paper, we discuss several improvements for this indexing method that significantly reduces the search space and decrease the solution time. We also propose a combination of this method with other indexing methods: grid search and TREOR. The effectiveness and time-consumption of such algorithm were tested on several datasets, including orthorhombic, monoclinic, and triclinic examples. Finally, we discuss the impacts of the proposed improvements.

Журнал: ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS

Выпуск журнала: Vol. 235, Is. 6-7

Номера страниц: 203-212

ISSN журнала: 21944946

Место издания: BERLIN

Издатель: WALTER DE GRUYTER GMBH

• Simecek Ivan (Czech Tech Univ, Fac Informat Technol, Dept Comp Syst, Prague, Czech Republic)
• Zaloga Aleksandr (Siberian Fed Univ, Dept Chem, Krasnoyarsk, Russia)
• Trdlicka Jan (Czech Tech Univ, Fac Informat Technol, Dept Comp Syst, Prague, Czech Republic)

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