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 Bl(NaCl) type structure, which is consistent with the available experimental data. We have also predicted the elastic properties MoN compound.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 Bl(NaCl) type structure, which is consistent with the available experimental data. We have also predicted the elastic properties MoN compound.