Classical molecular dynamics simulation of UO2 to predict thermophysical properties

Interatomic potential parameters of UO2, for a partially ionic potential model, were found out by a fitting method using isothermal compressibility data up to 1600 K. The inter-atomic potential used here is essentially a combined potential model comprising of Bushing-Ida and Morse-type potential to simulate UO2 system using classical molecular dynamics. It has been shown that the deviation in the estimated lattice parameter from the experimental data as reported in literature is due to the inadequacy of the potential parameter. The calculated deviations in lattice parameter, due to the generation of point defects, with variation of temperature have been discussed. The calculated lattice parameters, thermal expansivity, isothermal compressibility of UO2, using the current potential parameters are in close agreement with the experimental values. The model also successfully predicts Bredig transition. (C) 2003 Elsevier B.V. All rights reserved.