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Materials 2016, 9(10), 840; doi:10.3390/ma9100840

Cubic C3N: A New Superhard Phase of Carbon-Rich Nitride

1
School of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, China
2
School of Microelectronics, Xidian University, Xi’an 710071, China
3
College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China
4
College of Physics and Optoelectronic Technology, Nonlinear Research Institute, Baoji University of Arts and Sciences, Baoji 721016, China
*
Authors to whom correspondence should be addressed.
Academic Editor: Martin O. Steinhauser
Received: 5 September 2016 / Revised: 4 October 2016 / Accepted: 12 October 2016 / Published: 17 October 2016
(This article belongs to the Special Issue Computational Multiscale Modeling and Simulation in Materials Science)
View Full-Text   |   Download PDF [1752 KB, uploaded 17 October 2016]   |  

Abstract

Using the particle swarm optimization technique, we proposed a cubic superhard phase of C3N (c-C3N) with an estimated Vicker’s hardness of 65 GPa, which is more energetically favorable than the recently proposed o-C3N. The c-C3N is the most stable phase in a pressure range of 6.5–15.4 GPa. Above 15.4 GPa, the most energetic favorable high pressure phase R3m-C3N is uncovered. Phonon dispersion and elastic constant calculations confirm the dynamical and mechanical stability of c-C3N and R3m-C3N at ambient pressure. The electronic structure calculations indicate that both c-C3N and R3m-C3N are indirect semiconductor. View Full-Text
Keywords: carbon nitride; first-principles calculations; ideal strength; hardness carbon nitride; first-principles calculations; ideal strength; hardness
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Wei, Q.; Zhang, Q.; Yan, H.; Zhang, M. Cubic C3N: A New Superhard Phase of Carbon-Rich Nitride. Materials 2016, 9, 840.

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