Fission products stability in uranium dioxide

Fission product stability in nuclear fuels is investigated using density functional theory (DFT). In particular, incorporation and solution energies of He, Kr, Xe, I, Te, Ru, Sr and Ce in pre-existing trap sites of UO2 (vacancies, interstitials, U-O divacancy, and Schottky trio defects) are calculated using the projector-augmented-wave method as implemented in the Vienna ab initio simulation package. Correlation effects are taken into account within the DFT+U approach. The stability of many binary and ternary compounds in comparison to soluted atoms is also explored. Finally the involvement of FP in the formation of metallic and oxide precipitates in oxide fuels is discussed in the light of experimental results. (C) 2011 Elsevier B.V. All rights reserved.