Инд. авторы:	Sagatov N.E., Gavryushkin P.N., Medrish I.V., Inerbaev T.M., Litasov K.D.
Заглавие:	Phase Relations of Iron Carbides Fe2C, Fe3C, and Fe7C3 at the Earth's Core Pressures and Temperatures
Библ. ссылка:	Sagatov N.E., Gavryushkin P.N., Medrish I.V., Inerbaev T.M., Litasov K.D. Phase Relations of Iron Carbides Fe2C, Fe3C, and Fe7C3 at the Earth's Core Pressures and Temperatures // Russian Geology and Geophysics. - 2020. - Vol.61. - Iss. 12. - P.1345-1353. - ISSN 1068-7971. - EISSN 1878-030X.
Внешние системы:	DOI: 10.15372/RGG2019146; WoS: 000599588200002;
Реферат:	eng: Based on first-principle calculations in the framework of the density functional theory and structure prediction algorithms, we have determined iron carbide phases stable at the Earth's core pressures and temperatures. It is shown that Fe2C3 is unstable and decomposes into the mixture Fe2C3 + Fe3C over the entire range of pressures and temperatures specific to the Earth's inner core. Subsequent decomposition of Fe3C into the mixture Fe + Fe2C is unfavorable. We also predict a new low-temperature modification Fe3C-C2/m-II dynamically and thermodynamically stable over the pressure range 290-305 GPa.
Ключевые слова:	GPA; STATE; STABILITY; MORPHOLOGY; 1ST-PRINCIPLES; iron carbides; C SYSTEM; STRUCTURE PREDICTION; CRYSTAL-STRUCTURE; quasi-harmonic approximation; crystal structure prediction; AIRSS; CARBON; USPEX;
Издано:	2020
Физ. характеристика:	с.1345-1353