Инд. авторы:	Gavryushkin P.N., Popov Z.I., Litasov K.D., Gavryushkin A.
Заглавие:	Unbiased crystal structure prediction of NiSi under high pressure
Библ. ссылка:	Gavryushkin P.N., Popov Z.I., Litasov K.D., Gavryushkin A. Unbiased crystal structure prediction of NiSi under high pressure // Journal of Applied Crystallography. - 2015. - Vol.48. - P.906-908. - ISSN 0021-8898. - EISSN 1600-5767.
Внешние системы:	DOI: 10.1107/S1600576715005488; SCOPUS: 2-s2.0-84930652439; WoS: 000355562000033;
Реферат:	eng: On the basis of an unbiased structure prediction, it is shown that the stable form of NiSi under pressures of 100 and 200 GPa is the Pmmn structure. Furthermore, a new stable phase has been discovered: the deformed tetragonal CsCl-type structure with a = 2.174 angstrom and c = 2.69 angstrom at 400 GPa. Specifically, the sequence of high-pressure phase transitions is the following: the Pmmn structure below 213 GPa, the tetragonal CsCl type in the range 213-522 GPa, and cubic CsCl higher than 522 GPa. As the CsCl-type structure is considered as the model structure of the FeSi compound at the conditions of the Earth's core, this result implies restrictions on the Fe-Ni isomorphic miscibility in FeSi.
Ключевые слова:	FESI; CORE; FILMS; USPEX; ELEMENTS; STATE; EQUATIONS; STABILITY; PHASE-TRANSITIONS; AUGMENTED-WAVE METHOD; isomorphism; MnSi; CoSi; NiSi; FeSi; ab initio calculations; pressure; Earth's core;
Издано:	2015
Физ. характеристика:	с.906-908