Elastic anisotropy and shear-induced atomistic deformation of tetragonal silicon carbon nitride

First-principles calculations are employed to provide a fundamental understanding of the structural features, elastic anisotropy, shear-induced atomistic deformation behaviors, and its electronic origin of the recently proposed superhard t-SiCN. According to the dependences of the elastic modulus on different crystal directions, the t-SiCN exhibits a well-pronounced elastic anisotropy which may impose certain limitations and restrictions on its applications. The further mechanical calculations demonstrated that t-SiCN shows lower elastic moduli and ideal shear strength than those of typical hard substances of TiN and TiC, suggesting that it cannot be intrinsically superhard as claimed in the recent works. We find that the failure modes of t-SiCN at the atomic level during shear deformation can be attributed to the breaking of C-C bonds through the bonding evolution and electronic localization analyses.