Structural Phase Transition and Elastic Properties of Molybdenum Nitride

In the present paper, structural and elastic properties of transition metal nitride (MoN) were investigated through effective inter-ionic potential method. The used potential consists of the long-range Coulomb and van der Waals (vdW) interactions and the short-range repulsive interaction of up to second-neighbor ions within the Hafemeister and Flygare approach. First, we have employed the Slater-Kirkwood variational method to estimate the vdW coefficients. The estimated value of the phase transition pressure (Pt) is 7 GPa for B3(ZnS) type structure to B1(NaCl) type structure, which is consistent with the available experimental data. We have also predicted the elastic properties MoN compound.