Computational Study of ScN

AbstractWe report calculations of pressure-induced structural phase transition and elastic properties of the NaCl-type scandium nitride at room temperature. For the present study a Realistic Interaction Potential Approach (RIPA) model (including the covalency and temperature effect) has been developed. The pressure-induced transition is found to be first order. It is examined that the present compound is more stable in NaCl-phase. It is predicted that at high pressures present compound undergoes a structural phase transition from the NaCl structure into the denser CsCl atomic configuration. The phase transition pressures and associated volume collapses obtained from present potential model show a generally good agreement with available experimental data and others