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Materials 2016, 9(10), 840;

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

School of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, China
School of Microelectronics, Xidian University, Xi’an 710071, China
College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China
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)
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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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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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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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