Theoretical investigations of elastic and thermodynamic properties of hexagonal Re3N

First-principles calculations of the structural and elastic properties of hexagonal Re3N under pressures are carried out with the planewave pseudopotential density functional theory method. The results at zero pressure are in good agreement with the available theoretical and experimental values. The pressure dependence of elastic constants, bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio of Re3N has been investigated. Through the quasi-harmonic Debye model, the variations of the Debye temperature, heat capacity and the Gruneisen parameter with pressure and temperature are successfully obtained and discussed.