Elastic and thermodynamic properties of TiC from first-principles calculations

Using the pseudopotential plane-wave method, we investigate the elastic constants and thermodynamic properties of the rocksalt structure Titanium Carbide (TiC). The obtained lattice parameters, bulk modulus and elastic constants are in very good agreement with the available experimental data and other theoretical results. The thermodynamic properties of the cubic TiC are predicted by using the quasi-harmonic Debye model. The normalized volume V/V 0 , bulk modulus B, thermal expansion , heat capacity C V , Grüneisen parameter and Debye temperature dependence on the pressure and temperature are obtained successfully. At low temperature and low pressure, thermal expansion coefficient increases rapidly with temperature. At high temperature and high pressure, the increasing trend becomes tender. At low temperatures, C V is proportional to T 3 , and C V tends to the Dulong-Petit limit at higher temperatures.