Electronic, elastic and thermodynamic properties of TixZr1−xN compounds determined via first-principles calculations

Abstract

Abstract In this paper, the electronic, phononic, elastic and thermodynamic properties of Ti x Zr 1 − x N are investigated using the first principle density functional theory (DFT) calculations. The parameters like electron effective mass, bonding forces, mechanical stability, incompressibility and thermodynamic stability of this compound are studied with different compositions of Ti (x= 0.125, 0.25, 0.375, 0.50). Absence of negative modes in phonon dispersion and phonon density of states results, low slope of the stress–strain curves, high elastic modulus and a large negative Gibbs free energy indicate the dynamic stability, high hardness, and thermodynamic stability of the compound. Our findings for electronic band structure, phonons, and elastic properties suggest that the Ti x Zr 1 − x N can be a suitable compound for the thermoelectric and hard coating applications.