Atomistic study of stability of xenon nanoclusters in uranium oxide

Density-functional theory calculations of the xenon incorporation energies in point defects in urania have been done in order to fit empirical potentials. With this set of parameters, we have considered the incorporation of xenon in small and extended defects such as planar interstitials, grain boundaries, faceted, and spherical voids. The results show that xenon atoms are more likely to aggregate than to be homogeneously distributed in the urania grains. Σ5 grain boundary and spherical shape voids are the most favorable defects of xenon atom incorporation. The presence of xenon atoms in nanovoids affects their shape. The energy gain to aggregate xenon atoms into clusters saturates for cluster sizes of about 15-20 Schottky defects. This demonstrates that medium size defects are just as favorable as big size defects for xenon incorporation.