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Cubic C(3)N: A New Superhard Phase of Carbon-Rich Nitride
Using the particle swarm optimization technique, we proposed a cubic superhard phase of C(3)N (c-C(3)N) with an estimated Vicker’s hardness of 65 GPa, which is more energetically favorable than the recently proposed o-C(3)N. The c-C(3)N is the most stable phase in a pressure range of 6.5–15.4 GPa. A...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5456634/ https://www.ncbi.nlm.nih.gov/pubmed/28773960 http://dx.doi.org/10.3390/ma9100840 |
Sumario: | Using the particle swarm optimization technique, we proposed a cubic superhard phase of C(3)N (c-C(3)N) with an estimated Vicker’s hardness of 65 GPa, which is more energetically favorable than the recently proposed o-C(3)N. The c-C(3)N 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-C(3)N is uncovered. Phonon dispersion and elastic constant calculations confirm the dynamical and mechanical stability of c-C(3)N and R3m-C(3)N at ambient pressure. The electronic structure calculations indicate that both c-C(3)N and R3m-C(3)N are indirect semiconductor. |
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