Инд. авторы:	Gavryushkin P.N., Popov Z.I., Litasov K.D., Belonoshko A.B., Gavryushkin A.
Заглавие:	Stability of B2-type FeS at Earth's inner core pressures
Библ. ссылка:	Gavryushkin P.N., Popov Z.I., Litasov K.D., Belonoshko A.B., Gavryushkin A. Stability of B2-type FeS at Earth's inner core pressures // Geophysical Research Letters. - 2016. - Vol.43. - Iss. 16. - P.8435-8440. - ISSN 0094-8276. - EISSN 1944-8007.
Внешние системы:	DOI: 10.1002/2016GL069374; SCOPUS: 2-s2.0-84983315352; WoS: 000384443800013;
Реферат:	eng: Using density functional theory, we investigated how substituting sulfur atoms for iron atoms affects the structure and energy of the body centered cubic and hexagonal close-packed iron phases at 350 GPa and at 0 K. We conclude that formation of random (Fe,S) solid solutions is energetically favorable in all intermediate compositions, although the random low-symmetry substitutions cause structural distortion. The (Fe,S) solid solution is nearly as favorable as the mechanical mixture of Fe-hcp and FeS-B2. This finding, in combination with dynamical stability, defines the B2 structure as a strong candidate for the sulfur-bearing phase of the Earth's inner core. ©2016. American Geophysical Union. All Rights Reserved.
Ключевые слова:	Structural distortions; Mechanical mixtures; Hexagonal close-packed irons; Earth's inner cores; Dynamical stability; Body-centered cubic; B2 structures; Sulfur; Density functional theory; Solid solutions; Iron; Crystal structure; sulfur; iron; FeS; Earth's inner core; density functional theaory; Stability; Sulfur atoms;
Издано:	2016
Физ. характеристика:	с.8435-8440