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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7 February 2021
Research Article|
February 03 2021
IrN4 and IrN7 as potential high-energy-density materials
Special Collection:
Computational Materials Discovery
Xin Du;
Xin Du
1
State Key Laboratory of Metastable Materials Science & Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University
, Qinhuangdao 066004, China
2
Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education, National Demonstration Center for Experimental Physics Education, Northeast Normal University
, Changchun 130024, China
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Yansun Yao
;
Yansun Yao
a)
3
Department of Physics and Engineering Physics, University of Saskatchewan
, Saskatoon, Saskatchewan S7N 5E2, Canada
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Jing Wang;
Jing Wang
1
State Key Laboratory of Metastable Materials Science & Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University
, Qinhuangdao 066004, China
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Qiuping Yang;
Qiuping Yang
1
State Key Laboratory of Metastable Materials Science & Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University
, Qinhuangdao 066004, China
2
Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education, National Demonstration Center for Experimental Physics Education, Northeast Normal University
, Changchun 130024, China
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Guochun Yang
Guochun Yang
a)
1
State Key Laboratory of Metastable Materials Science & Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University
, Qinhuangdao 066004, China
2
Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education, National Demonstration Center for Experimental Physics Education, Northeast Normal University
, Changchun 130024, China
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Note: This paper is part of the JCP Special Topic on Computational Materials Discovery.
J. Chem. Phys. 154, 054706 (2021)
Article history
Received:
November 09 2020
Accepted:
January 18 2021
Citation
Xin Du, Yansun Yao, Jing Wang, Qiuping Yang, Guochun Yang; IrN4 and IrN7 as potential high-energy-density materials. J. Chem. Phys. 7 February 2021; 154 (5): 054706. https://doi.org/10.1063/5.0036832
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