Atomic diffusion mechanism of Xe in UO2

Abstract We have investigated vacancy-assisted diffusion of Xe in uranium dioxide (UO 2 ) calculating incorporation, binding, and migration energies. All the energy values have been obtained using the density functional theory (DFT) within the generalized gradient approximation (GGA) and the projector-augmented-wave (PAW) method. Considering spin-polarization effect, we find that the computed migration energy is reduced by and agrees well with experimental data compared to those obtained from non-magnetic calculations. We also find that an oxygen vacancy lowers the migration energy of a uranium vacancy by about 1 eV, enhancing an effective movement of vacancy clusters consisting of both uranium and oxygen vacancies. Furthermore, the strain energy of Xe is large enough to contribute to the clustering of vacancies making it the driving force for the vacancy-assisted diffusion of Xe in UO 2 . In summary all the calculated results suggest that the trivacancy is a major diffusion pathway of Xe in UO 2 .