Abstract
A potential superhard material C8B2N2 with I-4m2 space group is found and confirmed to be stable with first-principles calculations. The results show that its structure is highly incompressible with bulk modulus of 383.4GPa and shear modulus of 383.0GPa. It shows that this material is nearly isotropy with universal anisotropy index of 0.056, and its fractional anisotropy ratio of shear modulus and bulk modulus are 0.0055 and 0.0, respectively. Interestingly, its theoretical bulk modulus, shear modules, Young’s modulus, Poisson’s ratio and Vickers hardness are almost same to those of well-known superhard material c-BN.
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