First-principles study of fission products Xe and Cs behaviors in U 3 Si 2 .

In the past several decades, the U 3 Si 2 has received much attention for the development of accident tolerant fuel in light water reactors because of its superior thermal conductivity and higher uranium density. In this study, density functional theory calculations have been carried out to study the occupation and diffusion behaviors of fission products Xe and Cs in U 3 Si 2 . It is revealed that the occupation sites of Xe and Cs depend on the chemical environment, and both of Xe and Cs are favorable to substitute for U or Si sites. The diffusions of Xe and Cs in U 3 Si 2 are predicted to be via the vacancy mechanism and both of Xe and Cs form cluster easily. As compared with Cs, the Xe exhibits a smaller solubility, faster diffusion as well as stronger clustering tendency, which may cause larger bubble size for Xe than Cs under the same conditions in U 3 Si 2 . The differences in the diffusion behaviors between Xe and Cs mainly result from their different valence electronic configurations and different atomic radii.