Identification of a potential superhard compound ReCN
Abstract
Here, we identify a new ternary compound, ReCN and characterize its properties including structural stability and indicators of hardness using first principles calculations. Furthermore, we find that there are two stable structures with space groups P63mc (HI) and P3m1 (HII), in which there are no C–C and N–N bonds. Both structures, H1 and III are elastically and dynamically stable. The electronic structures show that ReCN is a semiconductor, although the parent compounds, ReC2 and ReN2 are both metallic. ReCN is found to possess the outstanding mechanical properties with the large bulk modulus, shear modulus and excellent ideal strengths. Additionally, ReCN may perhaps be synthesized relatively easily because it becomes thermodynamic stable with respect to decomposition at very low pressures.
- Authors:
-
- Jilin Univ., Changchun (China)
- Jilin Univ., Changchun (China); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1185687
- Alternate Identifier(s):
- OSTI ID: 1250205
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Alloys and Compounds
- Additional Journal Information:
- Journal Volume: 631; Journal Issue: C; Journal ID: ISSN 0925-8388
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Superhard; Ideal strength; Compound ReCN
Citation Formats
Fan, Xiaofeng, Li, M. M., Singh, David J., Jiang, Qing, and Zheng, W. T. Identification of a potential superhard compound ReCN. United States: N. p., 2015.
Web. doi:10.1016/j.jallcom.2015.01.119.
Fan, Xiaofeng, Li, M. M., Singh, David J., Jiang, Qing, & Zheng, W. T. Identification of a potential superhard compound ReCN. United States. https://doi.org/10.1016/j.jallcom.2015.01.119
Fan, Xiaofeng, Li, M. M., Singh, David J., Jiang, Qing, and Zheng, W. T. Sat .
"Identification of a potential superhard compound ReCN". United States. https://doi.org/10.1016/j.jallcom.2015.01.119. https://www.osti.gov/servlets/purl/1185687.
@article{osti_1185687,
title = {Identification of a potential superhard compound ReCN},
author = {Fan, Xiaofeng and Li, M. M. and Singh, David J. and Jiang, Qing and Zheng, W. T.},
abstractNote = {Here, we identify a new ternary compound, ReCN and characterize its properties including structural stability and indicators of hardness using first principles calculations. Furthermore, we find that there are two stable structures with space groups P63mc (HI) and P3m1 (HII), in which there are no C–C and N–N bonds. Both structures, H1 and III are elastically and dynamically stable. The electronic structures show that ReCN is a semiconductor, although the parent compounds, ReC2 and ReN2 are both metallic. ReCN is found to possess the outstanding mechanical properties with the large bulk modulus, shear modulus and excellent ideal strengths. Additionally, ReCN may perhaps be synthesized relatively easily because it becomes thermodynamic stable with respect to decomposition at very low pressures.},
doi = {10.1016/j.jallcom.2015.01.119},
journal = {Journal of Alloys and Compounds},
number = C,
volume = 631,
place = {United States},
year = {Sat Jan 24 00:00:00 EST 2015},
month = {Sat Jan 24 00:00:00 EST 2015}
}
Web of Science
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