Elastic and thermo-physical properties of TiC, TiN, and their intermediate composition alloys using ab initio calculations

Abstract

The equilibrium lattice parameters, elastic properties, material brittleness, heat capacities, and thermal expansion coefficients of TiC, TiN, and their intermediate composition alloys (Ti(C1−xNx), x=0.25, 0.5, and 0.75) were calculated using ab initio density functional theory (DFT) methods. We employed the Debye–Gruneisen model to calculate a finite temperature heat capacity and thermal expansion coefficient. The calculated elastic moduli and thermal expansion coefficients agreed well with the experimental data and with other DFT calculations. Accurate heat capacities of TiC, TiN, and their intermediate composition alloys were obtained by calculating not only the phonon contributions but also the electron contributions to the heat capacity. Our calculations indicated that the heat capacity differences between each composition originated mainly from the electronic contributions.