TY - JOUR

T1 - Structure and Properties of New High-Pressure Phases of Fe7N3

AU - Gavryushkin, P. N.

AU - Sagatov, N.

AU - Popov, Z. I.

AU - Bekhtenova, A.

AU - Inerbaev, T. M.

AU - Litasov, K. D.

PY - 2018/3/1

Y1 - 2018/3/1

N2 - 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.

AB - 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.

KW - CRYSTAL-STRUCTURE PREDICTION

KW - TOTAL-ENERGY CALCULATIONS

KW - IRON NITRIDES

KW - EARTHS CORE

KW - NITROGEN

UR - http://www.scopus.com/inward/record.url?scp=85048183094&partnerID=8YFLogxK

U2 - 10.1134/S0021364018060061

DO - 10.1134/S0021364018060061

M3 - Article

AN - SCOPUS:85048183094

VL - 107

SP - 379

EP - 383

JO - JETP Letters

JF - JETP Letters

SN - 0021-3640

IS - 6

ER -