Atomic Scale Modelling of the Primary Damage State of Irradiated UO2 Matrix

Abstract

AbstractLarge scale classical molecular dynamics simulations have been carried out to study the primary damage state due to a-decay self irradiation in UO2 matrix. Simulations of energetic displacement cascades up to the realistic energy of the recoil nucleus at 80 keV provide new informations on defect production, their spatial distribution and their clustering. The discrepancy with the classical linear theory NRT (Norton-Robinson-Torrens) law on the creation of the number of point defects is discussed. Study of cascade overlap sequence shows a saturation of the number of point defects created as the dose increases. Toward the end of the overlap sequence, large stable clusters of vacancies are observed. The values of athermal diffusion coefficients coming from the ballistic collisions and the additional point defects created during the cascades are estimated from these simulations to be, in all the cases, less than 10-26 m2/s. Finally, the influence of a grain boundary of type Sigma5 is analysed. It has been found that the energy of the cascades are dissipated along the interface and that most of the point defects are created at the grain boundary.