Structural, elastic and electronic properties of a new ternary-layered Ti2SiN

The structural, elastic and electronic properties of Ti2SiN were studied by first-principle calculations. The calculated bond lengths of Ti–Si and Ti–C are 2.65 and 2.09 Å, respectively. The results show Ti2SiN is mechanically stable, and its bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio μ and anisotropy factor A are determined to be 182 GPa, 118 GPa, 291 GPa, 0.233 and 1.57, respectively. The calculated electronic structure indicates that Ti2SiN is anisotropic and conductive.