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 Показать полностьюseveral 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