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Title: 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, ReC 2 and ReN 2 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:
 [1];  [1];  [2];  [1];  [1]
  1. Jilin Univ., Changchun (China)
  2. Jilin Univ., Changchun (China); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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. doi: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. doi: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 = {2015},
month = {1}
}

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