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High-pressure phases of sulfur: Topological analysis and crystal structure prediction
Автор | Pavel N. Gavryushkin | |
Автор | Konstantin D. Litasov | |
Автор | Sergey S. Dobrosmislov | |
Автор | Zakhar I. Popov | |
Дата внесения | 2018-02-07T07:25:58Z | |
Дата, когда ресурс стал доступен | 2018-02-07T07:25:58Z | |
Дата публикации | 2017-07 | |
Библиографическое описание | Pavel N. Gavryushkin. High-pressure phases of sulfur: Topological analysis and crystal structure prediction [Текст] / Pavel N. Gavryushkin, Konstantin D. Litasov, Sergey S. Dobrosmislov, Zakhar I. Popov // Physica Status Solidi (B): Basic Research. — 2017. — Т. 254 (№ 7). — С. 129-132 | |
ISSN | 03701972 | |
URI (для ссылок/цитирований) | http://onlinelibrary.wiley.com/doi/10.1002/pssb.201600857/abstract | |
URI (для ссылок/цитирований) | https://elib.sfu-kras.ru/handle/2311/69595 | |
Аннотация | We apply density functional theory (DFT) and evolutionary structure prediction algorithms to study the high-pressure behavior of sulfur above 100 GPa. Based on DFT calculations, we determined the energetic relations between experimentally observed S-III, S-V, and b-Po structures. S-V is found to be unstable and transforms to S-III under optimization. The second order character of transformation from S-III to b-Po is theoretically justified and calculations yield a pressure of about 250 GPa. b-Po structure is not stable in trigonal symmetry below 250 GPa and spontaneously transforms into a mono-clinic structure identical to S-III. The calculations yield pressures of 333 and 460 GPa for the transitions from b-Po to simple cubic (sc) and from simple cubic to body centered cubic (bcc) structures of sulfur, respectively. | |
Тема | crystal structure | |
Тема | density functional theory | |
Тема | high pressure | |
Тема | phases | |
Тема | sulfur | |
Название | High-pressure phases of sulfur: Topological analysis and crystal structure prediction | |
Тип | Journal Article | |
Тип | Journal Article Preprint | |
Страницы | 129-132 | |
ГРНТИ | 29.19.05 | |
Дата обновления | 2018-02-07T07:25:58Z | |
DOI | 10.1002/pssb.201600857 | |
Институт | Инженерно-строительный институт | |
Подразделение | Кафедра проектирования зданий и экспертизы недвижимости | |
Журнал | Physica Status Solidi (B): Basic Research | |
Квартиль журнала в Scopus | Q1 | |
Квартиль журнала в Web of Science | Q3 |