Identification of a potential superhard compound ReCN

Fan, Xiaofeng; Li, M. M.; Singh, David J.; Jiang, Qing; Zheng, W. T.

doi:10.1016/j.jallcom.2015.01.119

Title: Identification of a potential superhard compound ReCN

Journal Article · Sat Jan 24 00:00:00 EST 2015 · Journal of Alloys and Compounds

DOI:https://doi.org/10.1016/j.jallcom.2015.01.119· OSTI ID:1185687

Fan, Xiaofeng ^[1]; Li, M. M. ^[1]; Singh, David J. ^[2]; Jiang, Qing ^[1]; Zheng, W. T. ^[1]

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.

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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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Cited by: 9 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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