Journal of Alloys and Compounds, volume 900, pages 163533
Computing the iron–nitrogen phase diagram at high pressure and high temperature
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Department of Chemistry and Biochemistry, The University of Texas at Arlington, 700 Planetarium Place, Arlington, Texas 76019, United States
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Publication type: Journal Article
Publication date: 2022-04-01
Journal:
Journal of Alloys and Compounds
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 6.2
ISSN: 09258388
Materials Chemistry
Metals and Alloys
Mechanical Engineering
Mechanics of Materials
Abstract
• Computed iron-nitrogen (Fe–N) phase diagram at high pressures and high temperatures. • Computed phase boundary between FeN 2 and FeN 4 aligns with experiment. • Identification of optimum p,T –condition for synthesis of high-pressure iron-nitrogen compounds. • FeN 8 attainable at 100 GPa and 1500 K or at 200 GPa and 2000 K. 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 FeN 2 and FeN 4 , and predict a hitherto unknown FeN 8 attainable at 100 GPa and 1500 K.
Top-30
Citations by journals
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Metals
1 publication, 25%
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Journal of Alloys and Compounds
1 publication, 25%
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Physica Status Solidi (B): Basic Research
1 publication, 25%
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Russian Chemical Reviews
1 publication, 25%
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Citations by publishers
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1
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Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 25%
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Elsevier
1 publication, 25%
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Wiley
1 publication, 25%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 25%
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1
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Alkhaldi H., Kroll P. Computing the iron–nitrogen phase diagram at high pressure and high temperature // Journal of Alloys and Compounds. 2022. Vol. 900. p. 163533.
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Alkhaldi H., Kroll P. Computing the iron–nitrogen phase diagram at high pressure and high temperature // Journal of Alloys and Compounds. 2022. Vol. 900. p. 163533.
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TY - JOUR
DO - 10.1016/j.jallcom.2021.163533
UR - https://doi.org/10.1016/j.jallcom.2021.163533
TI - Computing the iron–nitrogen phase diagram at high pressure and high temperature
T2 - Journal of Alloys and Compounds
AU - Alkhaldi, Hanof
AU - Kroll, Peter
PY - 2022
DA - 2022/04/01 00:00:00
PB - Elsevier
SP - 163533
VL - 900
SN - 0925-8388
ER -
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@article{2022_Alkhaldi,
author = {Hanof Alkhaldi and Peter Kroll},
title = {Computing the iron–nitrogen phase diagram at high pressure and high temperature},
journal = {Journal of Alloys and Compounds},
year = {2022},
volume = {900},
publisher = {Elsevier},
month = {apr},
url = {https://doi.org/10.1016/j.jallcom.2021.163533},
pages = {163533},
doi = {10.1016/j.jallcom.2021.163533}
}