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Pavel N. Gavryushkin
Konstantin D. Litasov
Sergey S. Dobrosmislov
Zakhar I. Popov
2018-02-07T07:25:58Z
2018-02-07T07:25:58Z
2017-07
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
03701972
http://onlinelibrary.wiley.com/doi/10.1002/pssb.201600857/abstract
https://elib.sfu-kras.ru/handle/2311/69595
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.
crystal structure
density functional theory
high pressure
phases
sulfur
High-pressure phases of sulfur: Topological analysis and crystal structure prediction
Journal Article
Journal Article Preprint
129-132
29.19.05
2018-02-07T07:25:58Z
10.1002/pssb.201600857
Инженерно-строительный институт
Кафедра проектирования зданий и экспертизы недвижимости
Physica Status Solidi (B): Basic Research
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