Инд. авторы:	Gavryushkin P.N., Litasov K.D., Dobrosmislov S.S., Popov Z.I.
Заглавие:	High-pressure phases of sulfur: Topological analysis and crystal structure prediction
Библ. ссылка:	Gavryushkin P.N., Litasov K.D., Dobrosmislov S.S., Popov Z.I. High-pressure phases of sulfur: Topological analysis and crystal structure prediction // Physica Status Solidi (B) Basic Research. - 2017. - Vol.254. - Iss. 7. - Art.1600857. - ISSN 0370-1972.
Внешние системы:	DOI: 10.1002/pssb.201600857; РИНЦ: 31045087; SCOPUS: 2-s2.0-85017634913; WoS: 000405120300012;
Реферат:	eng: 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 β-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 β-Po is theoretically justified and calculations yield a pressure of about 250 GPa. β-Po structure is not stable in trigonal symmetry below 250 GPa and spontaneously transforms into a monoclinic structure identical to S-III. The calculations yield pressures of 333 and 460 GPa for the transitions from β-Po to simple cubic (sc) and from simple cubic to body centered cubic (bcc) structures of sulfur, respectively. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Ключевые слова:	high pressure; sulfur; crystal structure; density functional theory; phases;
Издано:	2017
Физ. характеристика:	1600857