Novel superhard polymorphs of Be3N2 predicted by first-principles AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2010.01.045

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We have performed extensively crystal structure prediction on Be3N2 to uncover two novel superhard polymorphs with rhombohedral (R3m) and hexagonal (P-3m1) symmetries, which are energetically much superior to previously proposed γ-Be3N2 and stable against decomposition into a mixture of 3Be + N2. The calculated Vickers hardness for the two predicted phases is beyond 50 GPa, exceeding that of well-known superhard materials B6O. Thermodynamic study suggests that the P-3m1 phase becomes most stable above 118 GPa.