Cubic C3N: A New Superhard Phase of Carbon-Rich NitrideReport as inadecuate


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


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1

School of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, China

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School of Microelectronics, Xidian University, Xi’an 710071, China

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College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China

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College of Physics and Optoelectronic Technology, Nonlinear Research Institute, Baoji University of Arts and Sciences, Baoji 721016, China





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Authors to whom correspondence should be addressed.



Academic Editor: Martin O. Steinhauser

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





Author: Qun Wei 1,* , Quan Zhang 2, Haiyan Yan 3 and Meiguang Zhang 4,*

Source: http://mdpi.com/



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