First-principles investigations on the electronic structures of U3Si2

Abstract U 3 Si 2 has been widely utilized as a high-power uranium fuel for research reactors due to its high density of uranium. However, theoretical investigations on this material are still scarce up to now. For this reason, the computational study via density functional theory (DFT) is performed on the U 3 Si 2 compound in this work. The properties of U 3 Si 2 , such as stable crystalline structures, density of states, charge distributions, formation energy of defects, as well as the mechanical properties are explored. The calculation results show that the U 3 Si 2 material is metallic and brittle, which is in good agreement with the previous experimental observations. The formation energy of uranium vacancy defect is predicted to be the lowest, similar with that of UN. The theoretical investigation of this work is expected to provide new insight of uranium silicide fuels.