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Influence of Th, Zr, and Ti Dopants on Solution Property of Xe in Uranium Dioxide with Defects: A DFT + U Study

To ensure the safety and efficient operation of nuclear reactors, it is imperative to understand the effects of various dopants (Ti, Th, and Zr) on the solubility of the fission product Xe in UO2. In this study, Hubbard corrected density functional theory (DFT + U) and occupation matrix control were used to investigate the bulk and defect properties of UO2. The results show that the UO2-Ti system is more favorable for Xe dissolution in vacancies, whereas the UO2-Th system has little effect on the dissolution of Xe atoms. Th, Zr, and Ti inhibit the aggregation of Xe clusters, and Ti is the least favorable for the nucleation and growth of Xe clusters.