Comparison of interatomic potentials for UO2 Part II:: Molecular dynamics simulations

An improved knowledge of nuclear fuel can be gained from a better description of atomic-scale processes such as point defects behaviour under irradiation. In these perspectives, computer simulation techniques involving semi-empirical potentials can play a major role as they allow studying some of these processes separately. The range of applicability in static calculations of the available interatomic potentials for UO2 has been previously assessed by the authors. This study complements the static calculations by including dynamical simulations of the temperature evolution of different elastic properties (lattice parameter, specific heat, bulk modulus and Gruneisen parameter) and by calculations of bulk melting temperature. (C) 2008 Elsevier B.V. All rights reserved.