FIRST-PRINCIPLES CALCULATIONS OF MECHANICAL PROPERTIES OF TIC AND TIN

摘要: First-principles calculations are performed to investigate the elastic properties and hardness of TiC and TiN. The calculated elastic constants for TiC agree closely with the experimental results. TiC is of nearly elastic isotropic characteristic according to its Zener's anisotropy parameter, A= 0.91, while the value for TiN, A= 0.8, shows its higher degree of elastic anisotropy relative to TiC. The ratios of bulk modulus (B) to shear modulus (G), 1.31 for TiC and 1.42 for TiN, indicate their brittle nature. The estimated hardness for TiC is consistent …