氮化钒热力学性质的第一性原理计算

Using the projector augmented wave method, we have investigated the thermodynamic properties of vanadium nitride. It is found that our calculated lattice parameters are in excellent agreement with the limited experimental data and the previous theoretical results. Combined with the quasi harmonic Debye model, we also predicted the thermodynamic properties of vanadium nitride (VN). The normalized volume V/V0, bulk modulus B, thermal expansion α of VN under high temperature and high pressure are also successfully obtained. At low pressure and low temperature, thermal expansion coefficient increases rapidly with increasing temperature. At high temperature and high pressure, the increasing trend is gentle. At low temperatures, Cv is proportional to T3, and Cv inclines to the Dulong Petit limit at higher temperatures