Chemistry of Materials, volume 30, issue 23, pages 8476-8485

Prediction of Stable Iron Nitrides at Ambient and High Pressures with Progressive Formation of New Polynitrogen Species

Lailei Wu 1
Ruifeng Tian 1
Biao Wan 1, 2
Hanyu Liu 3, 4
Ning Gong 1
Peng Chen 1
T. D. Shen 1
Yansun Yao 5
Huiyang Gou 2, 6
Faming Gao 6
Publication typeJournal Article
Publication date2018-11-07
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor8.6
ISSN08974756, 15205002
Materials Chemistry
General Chemistry
General Chemical Engineering
Abstract
Nitride materials are of considerable interest due to their fundamental importance and practical applications. However, synthesis of transition metal nitrides often requires extreme conditions, e.g., high temperature and/or high pressure, slowing down the experimental discovery. Using global structure search methods in combination with first-principles calculations, we systematically explore the stoichiometric phase space of iron–nitrogen compounds on the nitrogen-rich side at ambient and high pressures up to 100 GPa. Diverse stoichiometries in the Fe–N system are found to emerge in the phase diagram at high pressures. Significantly, FeN4 is found to be stable already at ambient pressure. It undergoes a polymerization near 20 GPa which results in a high energy density. Accompanying the polymerization, FeN4 transforms from a direct band gap semiconductor to ferromagnetic metal. We also predict several phase transitions in FeN and FeN2 at high pressure, and the results explain the previous experimental obse...

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GOST Copy
Wu L. et al. Prediction of Stable Iron Nitrides at Ambient and High Pressures with Progressive Formation of New Polynitrogen Species // Chemistry of Materials. 2018. Vol. 30. No. 23. pp. 8476-8485.
GOST all authors (up to 50) Copy
Wu L., Tian R., Wan B., Liu H., Gong N., Chen P., Shen T. D., Yao Y., Gou H., Gao F. Prediction of Stable Iron Nitrides at Ambient and High Pressures with Progressive Formation of New Polynitrogen Species // Chemistry of Materials. 2018. Vol. 30. No. 23. pp. 8476-8485.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1021/acs.chemmater.8b02972
UR - https://doi.org/10.1021/acs.chemmater.8b02972
TI - Prediction of Stable Iron Nitrides at Ambient and High Pressures with Progressive Formation of New Polynitrogen Species
T2 - Chemistry of Materials
AU - Tian, Ruifeng
AU - Gong, Ning
AU - Gou, Huiyang
AU - Gao, Faming
AU - Wu, Lailei
AU - Wan, Biao
AU - Liu, Hanyu
AU - Chen, Peng
AU - Shen, T. D.
AU - Yao, Yansun
PY - 2018
DA - 2018/11/07 00:00:00
PB - American Chemical Society (ACS)
SP - 8476-8485
IS - 23
VL - 30
SN - 0897-4756
SN - 1520-5002
ER -
BibTex |
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BibTex Copy
@article{2018_Wu,
author = {Ruifeng Tian and Ning Gong and Huiyang Gou and Faming Gao and Lailei Wu and Biao Wan and Hanyu Liu and Peng Chen and T. D. Shen and Yansun Yao},
title = {Prediction of Stable Iron Nitrides at Ambient and High Pressures with Progressive Formation of New Polynitrogen Species},
journal = {Chemistry of Materials},
year = {2018},
volume = {30},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021/acs.chemmater.8b02972},
number = {23},
pages = {8476--8485},
doi = {10.1021/acs.chemmater.8b02972}
}
MLA
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Wu, Lailei, et al. “Prediction of Stable Iron Nitrides at Ambient and High Pressures with Progressive Formation of New Polynitrogen Species.” Chemistry of Materials, vol. 30, no. 23, Nov. 2018, pp. 8476-8485. https://doi.org/10.1021/acs.chemmater.8b02972.
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