First‐principles calculations on elasticity and the thermodynamic properties of TaC under pressure

Abstract

Abstract First‐principles calculations on the elastic and the thermodynamic properties of TaC have been carried out with the plane‐wave pseudopotential density functional method. The calculated values are in very good agreement with experimental data as well as with some of the existing model calculations. The dependence of the elastic constants c ij , the aggregate elastic moduli ( B , G , E ), and the elastic anisotropy on pressure have been investigated. Moreover, the variation of the Poisson ratio and Debye temperature with pressure have been investigated for the first time. Through the quasi‐harmonic Debye model, the thermodynamic properties were also obtained successfully. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)