High-pressure phases of sulfur: Topological analysis and crystal structure prediction
Скачать файл:
URI (для ссылок/цитирований):
http://onlinelibrary.wiley.com/doi/10.1002/pssb.201600857/abstracthttps://elib.sfu-kras.ru/handle/2311/69595
Автор:
Pavel N. Gavryushkin
Konstantin D. Litasov
Sergey S. Dobrosmislov
Zakhar I. Popov
Коллективный автор:
Инженерно-строительный институт
Кафедра проектирования зданий и экспертизы недвижимости
Дата:
2017-07Журнал:
Physica Status Solidi (B): Basic ResearchКвартиль журнала в Scopus:
Q1Квартиль журнала в Web of Science:
Q3Библиографическое 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. 129-132Аннотация:
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.