Superhard cubic BC2N compared to diamond -: art. no. 195504

Recent experiments claimed successful synthesis of cubic boron-carbonitride compounds BC2N with an extreme hardness second only to diamond. In the present Letter, we examine the ideal strength of cubic BC2N using first-principles calculations. Our results reveal that, despite the large elastic parameters, compositional anisotropy and strain dependent bonding character impose limitation on their strength. Consequently, the hardness of the optimal BC2N structure is predicted to be lower than that of cubic BN, the second hardest material known. The measured extreme hardness of BC2N nanocomposites is most likely due to the nanocrystalline size effect and the bonding to the surrounding amorphous carbon matrix. This may prove to be a general rule useful in the quest for new superhard covalent materials.