Theoretical study on the elastic, electronic and thermodynamic properties of trigonal-type Cr2N under high pressures

Abstract

The elastic, electronic and thermodynamic properties of trigonal-type Cr2N under high pressures have been investigated with the first principles calculations based on the density functional theory and the quasi-harmonic Debye model. The results obtained under zero pressure and zero temperature are in good agreement with the available theoretical and experimental values. The elastic constants, elastic modulus, B/G, and Poisson’s ratio increase with increasing pressure at T=0K. The thermal properties including the heat capacity, thermal expansion coefficient, Debye temperature, entropy and isothermal bulk modulus under pressure range from 0 to 100GPa and temperature range from 0 to 1200K are also obtained and discussed.