First-principles investigation on elastic constants of TiN under high pressure

Abstract

Elastic constants of NaCl-type TiN under pressure were investigated by first-principles calculations within both local density approximation (LDA) and Perdew-Burke-Ernzerhof generalized-gradient approximation (PBE-GGA). At ambient pressure, the calculated lattice parameter, bulk modulus, and elastic constants of NaCl-type TiN are in well agreement with other available values. Under pressure, all elastic constants, C11, C12, and C44, are found to increase with pressure. C11, which is related to the longitudinal distortion, increases rapidly with pressure while C12 and C44 which are related to the transverse and shear distortion, respectively, are much less sensitive to pressure. © (2013) Trans Tech Publications, Switzerland.