Identification of a potential superhard compound ReCN
- Jilin Univ., Changchun (China)
- Jilin Univ., Changchun (China); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
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.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1185687
- Alternate ID(s):
- OSTI ID: 1250205
- Journal Information:
- Journal of Alloys and Compounds, Vol. 631, Issue C; ISSN 0925-8388
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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Electronic structure calculations for rhenium carbonitride: an extended Hückel tight-binding study
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journal | October 2018 |
First-principle investigation of the structural, electronic, elastic, and elastic anisotropy properties and thermal stabilities of CeMg 2 Si 2 and Mg 2 Si
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journal | September 2019 |
Ab-initio study of ReCN in the bulk and as a new two dimensional material
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journal | June 2017 |
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