Инд. авторы:	Gavryushkin P.N., Sagatov N., Bekhtenova A., Litasov K.D., Popov Z.I., Inerbaev T.M.
Заглавие:	Structure and properties of new high-pressure phases of fe7n3
Библ. ссылка:	Gavryushkin P.N., Sagatov N., Bekhtenova A., Litasov K.D., Popov Z.I., Inerbaev T.M. Structure and properties of new high-pressure phases of fe7n3 // Journal of Experimental and Theoretical Physics Letters (JETP Letters). - 2018. - Vol.107. - Iss. 6. - P.379-383. - ISSN 0021-3640. - EISSN 1090-6487.
Внешние системы:	DOI: 10.1134/S0021364018060061; РИНЦ: 35775099;
Реферат:	eng: The structure and properties of high-pressure phases of iron nitrides Fe7N3 in the pressure range of 50–150 GPa have been studied with ab initio calculations within the electron density functional theory. A new phase Amm2-Fe7N3, which is the most energetically favorable in the pressure range of 43–128 GPa, has been found using the USPEX (Universal Structure Predictor: Evolutionary Xtallography) algorithms. It has been thermodynamically shown that another high-pressure phase β-Fe7N3 is isostructural to a similar phase of iron carbide. The elastic properties have been calculated for all modifications ε-, β-, and Amm2-Fe7N3 stable at high pressures.
Издано:	2018
Физ. характеристика:	с.379-383
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