Structural and Thermal Properties of TiC/NaCl Structures

Abstract

The aim of this work is to investigate some different properties of TiC in the sodium chloride structure. First-principles calculations were performed to study the structural, electronic and thermodynamic properties using the full potential-linearized augmented plane wave plus local orbitals method within the density functional theory.We use both the Wu–Cohen and Engel–Vosko generalized gradient approximations of the exchange-correlation energy that is  based on the optimization of total energy and corresponding potential, respectively. Besides, a regular-solution model is used to investigate the thermodynamic stability. In addition, the quasi-harmonic Debye model is used to determine the thermal properties up to 1500 K.