Structure and Properties of New High-Pressure Phases of Fe7N3

P. N. Gavryushkin, N. Sagatov, Z. I. Popov, A. Bekhtenova, T. M. Inerbaev, K. D. Litasov

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)379-383
Number of pages5
JournalJETP Letters
Volume107
Issue number6
DOIs
Publication statusPublished - 1 Mar 2018

Keywords

  • CRYSTAL-STRUCTURE PREDICTION
  • TOTAL-ENERGY CALCULATIONS
  • IRON NITRIDES
  • EARTHS CORE
  • NITROGEN

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