Molecular dynamics simulation of superhard phases in RuO2

We present a molecular dynamics simulation study of structural and thermody namic properties of RuO2 in the fluorite and Pa(3) over bar structures. Bas ed on a three-body potential, our results are in agreement with experimenta l measurements and other ab initio calculations. The transferability of thi s potential model is tested by simulating the superhard phases of RuO2 for varying temperature. Various thermodynamic properties including the Debye t emperature, heat capacity, linear thermal coefficient, Gruneisen parameter, and melting point are predicted. Calculations are extended to simulate als o the liquid phase of RuO2 in the Pa(3) over bar structure.