Simulation of ion implantation into nuclear materials and comparison with experiment

Radiation defects generated in Mo formed by sub-MeV Xe ion implantations were studied by atomistic molecular dynamics based on interatomic potential matched to density functional calculations. The results of the simulations were qualitatively compared with defect distributions in CeO2 and CeLaO2 crystals used as surrogate materials for UO2 obtained from experiments by implantation of these ions at a dose of 1×1017 ions/cm2 at several temperatures. A combination of in situ Transmission Electron Microscopy (TEM) and ex situ TEM experiments was used to study the evolution of defect clusters during implantation of Xe and Kr ions at energies of 150-700 keV, depending on the experimental conditions. The simulation and irradiation were performed on thin-film, single-crystal materials. The formation of defects, dislocation loops, and precipitates was studied by simulation and compared to experiment. Various sets of quantitative experimental results were obtained to characterize the dose and temperature effects of irradiation. These experimental results include size distributions of dislocation loops, voids, and gas bubble structures created by irradiation