First-principles theory for helium and xenon diffusion in uranium dioxide

Abstract The diffusion properties of He and Xe in UO2 have been investigated, using density-functional calculations employing the projector–augmented–wave (PAW) method and the generalized gradient approximation (GGA). The migration energies corresponding to both interstitial and vacancy-assisted mechanisms have been calculated and the results for the two noble gas atoms are compared with each other. We suggest that He likely diffuses by hopping through a single vacancy with computed low migration energies smaller than 0.79 eV and its diffusivity is much higher than that of Xe. Xe has a quite large migration energy compared to He; the strain energy plays a key role in Xe diffusion in UO2.