Abstract
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.
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Original Russian Text © P.N. Gavryushkin, N. Sagatov, Z.I. Popov, A. Bekhtenova, T.M. Inerbaev, K.D. Litasov, 2018, published in Pis’ma v Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2018, Vol. 107, No. 6, pp. 389–393.
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Gavryushkin, P.N., Sagatov, N., Popov, Z.I. et al. Structure and Properties of New High-Pressure Phases of Fe7N3. Jetp Lett. 107, 379–383 (2018). https://doi.org/10.1134/S0021364018060061
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DOI: https://doi.org/10.1134/S0021364018060061