Abstract
Cm-carbon, reported in this manuscript, was first reported by Zhang et al. [40] as Cm-40 carbon. Cm phase carbon was investigated in this work using first-principles calculations. The mechanical, dynamic, and thermal stabilities are confirmed by carrying out calculations of elastic constants, phonon spectra and enthalpy. Cm-carbon is a quasidirect band gap semiconductor material with a band gap of 3.65 eV. It is predicted that the band gap of Cm-carbon increases with increasing pressure. The elastic anisotropy calculations show that Cm-carbon exhibits a smaller elastic anisotropy than C2/m-20 carbon, while it exhibits a larger elastic anisotropy than C2/m-16 carbon and M-carbon in Young’s modulus. C2/m-20 carbon exhibits a greater elastic anisotropy than the other monoclinic symmetry phases with regard to the universal elastic anisotropy index AU. The hardness of Cm-carbon is 63.6 GPa for the model of Lyakhov and Oganov and 87.2 GPa for the Ma’s model, revealing that Cm-carbon is a potential superhard material.
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