Predicting the probability for fission gas resolution into uranium dioxide

Classical molecular dynamics simulations, using a set of previously established pair potentials, have been used to predict the minimum energy needed for krypton and xenon atoms to be resolved into uranium dioxide across a perfect (111) surface. The absolute minimum energy, E-min, is 53 eV for krypton and 56 eV for xenon atoms, significantly less than the 300 eV value often assumed in fuel modelling as the minimum energy required for gas resolution. The present values are, however, still sufficient to preclude thermal resolution at normal reactor temperatures. The discrepancies between the present and previous resolution energies are due to the significant variation in probabilities of absorption at different impact points on the crystal surface: we have mapped out the probability distribution for various impact sites across the crystal surface. The value of 300 eV corresponds to an 85% chance of resolution. (C) 2009 Elsevier B.V. All rights reserved.