Cubic C₃N: A New Superhard Phase of Carbon-Rich Nitride.
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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.
SUBMITTER: Wei Q
PROVIDER: S-EPMC5456634 | biostudies-other | 2016 Oct
REPOSITORIES: biostudies-other
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