Journal of Chemical Physics, volume 154, issue 5, pages 54706
IrN4 and IrN7 as potential high-energy-density materials
3
Department of Physics and Engineering Physics, University of Saskatchewan 3 , Saskatoon, Saskatchewan S7N 5E2, Canada
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Publication type: Journal Article
Publication date: 2021-02-03
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Transition metal nitrides have attracted great interest due to their unique crystal structures and applications. Here, we predict two N-rich iridium nitrides (IrN4 and IrN7) under moderate pressure through first-principles swarm-intelligence structural searches. The two new compounds are composed of stable IrN6 octahedrons and interlinked with high energy polynitrogens (planar N4 or cyclo-N5). Balanced structural robustness and energy content result in IrN4 and IrN7 being dynamically stable under ambient conditions and potentially as high energy density materials. The calculated energy densities for IrN4 and IrN7 are 1.3 kJ/g and 1.4 kJ/g, respectively, comparable to other transition metal nitrides. In addition, IrN4 is predicted to have good tensile (40.2 GPa) and shear strengths (33.2 GPa), as well as adequate hardness (20 GPa). Moderate pressure for synthesis and ambient pressure recoverability encourage experimental realization of these two compounds in near future.
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Citations by publishers
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3 publications, 23.08%
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3 publications, 23.08%
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2 publications, 15.38%
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Elsevier
2 publications, 15.38%
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1 publication, 7.69%
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1 publication, 7.69%
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1 publication, 7.69%
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- We do not take into account publications without a DOI.
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Du X. et al. IrN4 and IrN7 as potential high-energy-density materials // Journal of Chemical Physics. 2021. Vol. 154. No. 5. p. 54706.
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Du X., Yao Y., Wang J., Yang Q., Yang G. IrN4 and IrN7 as potential high-energy-density materials // Journal of Chemical Physics. 2021. Vol. 154. No. 5. p. 54706.
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TY - JOUR
DO - 10.1063/5.0036832
UR - https://doi.org/10.1063/5.0036832
TI - IrN4 and IrN7 as potential high-energy-density materials
T2 - Journal of Chemical Physics
AU - Du, Xin
AU - Yao, Yansun
AU - Wang, Jing
AU - Yang, Qiuping
AU - Yang, Guochun
PY - 2021
DA - 2021/02/03 00:00:00
PB - American Institute of Physics (AIP)
SP - 54706
IS - 5
VL - 154
SN - 0021-9606
SN - 1089-7690
ER -
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@article{2021_Du,
author = {Xin Du and Yansun Yao and Jing Wang and Qiuping Yang and Guochun Yang},
title = {IrN4 and IrN7 as potential high-energy-density materials},
journal = {Journal of Chemical Physics},
year = {2021},
volume = {154},
publisher = {American Institute of Physics (AIP)},
month = {feb},
url = {https://doi.org/10.1063/5.0036832},
number = {5},
pages = {54706},
doi = {10.1063/5.0036832}
}
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Du, Xin, et al. “IrN4 and IrN7 as potential high-energy-density materials.” Journal of Chemical Physics, vol. 154, no. 5, Feb. 2021, p. 54706. https://doi.org/10.1063/5.0036832.
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