Abstract
Two novel superhard BCN compounds, namely m-B3CN3 and m-B2C3N2 are proposed in this work based on density functional theory. The physical properties, such as structural properties, mechanical properties, mechanical anisotropy properties and electronic properties, and the stability of m-B3CN3 and m-B2C3N2 are also predicted utilizing first-principles calculations. The bulk modulus, Young’s modulus and shear modulus of m-B3CN3 and m-B2C3N2 are 345/351, 778/816 and 346/367 GPa with GGA level/LDA level, respectively, they are slightly greater than those of o-BC6N, t-BC6N-1, t-BC6N-2. In addition, the hardness of m-B3CN3 and m-B2C3N2 are 58.36/63.68 GPa and 40.61/51.43 GPa with GGA level/LDA level, respectively, so both the m-B3CN3 and m-B2C3N2 are superhard materials. Furthermore, the mechanical anisotropy in shear modulus, Young’s modulus and Poisson’s ratio of m-B3CN3 and m-B2C3N2 are also investigated in this work.
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