Инд. авторы:	Sagatov N.E., Gavryushkin P.N., Banayev M.V., Inerbaev T.M., Litasov K.D.
Заглавие:	Phase relations in the Fe-P system at high pressures and temperatures from ab initio computations
Библ. ссылка:	Sagatov N.E., Gavryushkin P.N., Banayev M.V., Inerbaev T.M., Litasov K.D. Phase relations in the Fe-P system at high pressures and temperatures from ab initio computations // High Pressure Research. - 2020. - Vol.40. - Iss. 2. - P.235-244. - ISSN 0895-7959. - EISSN 1477-2299.
Внешние системы:	DOI: 10.1080/08957959.2020.1740699; РИНЦ: 43260194; WoS: 000520348000001;
Реферат:	eng: Based on the first-principles calculations within the density functional theory and crystal structure prediction algorithms iron phosphide phases stable under pressure of the Earth's core and temperatures up to 4000 K were determined. A new low-temperature modification FeP-P2(1)/c stable above similar to 75 GPa was predicted. Fe2P with the allabogdanite structure has been established to be stable in the low-temperature region at ambient conditions. At 750 K it transforms into the barringerite structure. The transition from Fe3P with schreibersite structure to Fe3P-Cmcm was observed at 27 GPa, and the phase transition boundary is nearly isobaric. Fe2P and FeP are thermodynamically stable at the Earth's inner core pressures and 0 K according to the obtained results, whereas Fe3P stabilizes with respect to decomposition to Fe + Fe2P at high temperatures above similar to 3200 K.
Ключевые слова:	TRANSITION; EARTHS CORE; CRYSTAL-STRUCTURE PREDICTION; density functional theory; barringerite; allabogdanite; crystal structure prediction; Phosphides; DIAGRAM;
Издано:	2020
Физ. характеристика:	с.235-244