| Инд. авторы: | Gavryushkin P.N., Sagatov N., Popov Z.I., Bekhtenova A., Inerbaev T.M., Litasov K.D. |
| Заглавие: | Structure and Properties of New High-Pressure Phases of Fe7N3 |
| Библ. ссылка: | Gavryushkin P.N., Sagatov N., Popov Z.I., Bekhtenova A., Inerbaev T.M., Litasov K.D. 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; SCOPUS: 2-s2.0-85048183094; WoS: 000434176700010; |
| 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. © 2018, Pleiades Publishing, Inc.
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| Издано: | 2018 |
| Физ. характеристика: | с.379-383 |