First-principles investigations of structural, elastic, thermodynamic and electronic properties of Pt3Hf compound under pressure

Abstract

Abstract The pressure effects on the structure, elasticity, thermodynamics and electronic properties of Pt3Hf compounds were investigated by first-principles calculations based on density functional theory. The obtained equilibrium lattice parameter is consistent with the experimental and theoretical values. The calculation results show that the elastic constants, bulk modulus, shear modulus, Young modulus, anisotropy factor and Debye temperature, sound velocities increase with the increase of pressure. The B/G ratio and Poisson’s ratio results show an upward trend with increasing pressure, which means that increasing external pressure can enhance the ductility of Pt3Hf compound. Analyzing the charge density difference and the density of states reveal that charge accumulation gradually increases with the increase of pressure between Pt and Hf atoms.