Structural and dynamical properties of SrO in the rock-salt phase

We present a molecular dynamics simulation study of structural and thermodynamic properties of SrO in the rock-salt (RS) structure. Based on a three-body potential, our results are in agreement with experimental measurements and ab initio calculations. The transferability of this potential model is tested by simulating the RS phase of SrO for varying temperature. Various thermodynamic properties including the Debye temperature, heat capacity, linear thermal coefficient and melting point are predicted. Calculations are extended to simulate also the liquid phase of SrO in the RS phase. Superionic behaviour appears in the RS structure at high temperature. Its high diffusion coefficients are calculated from the mean squared atomic displacements. (C) 2004 Elsevier Ltd. All rights reserved.