期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 900, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2021.163533
关键词
High-pressure iron-nitrogen compounds; Phase diagram; Chemical potential nitrogen
资金
- National Science Foundation (NSF) [OISE-1743701]
- National Science Foundation [ACI-1548562]
- Texas Advance Computing Center in Austin, TACC, Texas
- Saudi Arabian Cultural Mission
In this study, a pressure-temperature phase diagram of the iron-nitrogen system was obtained using computational methods. The chemical potential of nitrogen and its variation under high pressure and high temperature were assessed. The results are consistent with experimental data and predict a new high-pressure nitrogen-rich compound.
Locating pressure and temperature conditions relevant to concurrent diamond-anvil-cell (DAC) experiments is imperative for the discovery of new high-pressure nitrogen-rich compounds. In this work we provide a pressure-temperature phase diagram of the iron-nitrogen system for pressures up to 200 GPa and temperatures up to 4000 K through a combination of Density Functional Theory computations and thermodynamic calculations. The work includes an assessment of the chemical potential of nitrogen and its change at high pressure and high temperature. We deliver stability fields of various Fe-N compounds in the presence of excess nitrogen. Our results are in agreement with recent synthesis of FeN2 and FeN4, and predict a hitherto unknown FeN8 attainable at 100 GPa and 1500 K. (c) 2021 Elsevier B.V. All rights reserved.
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