Investigations of the stability and electronic structures of U3Si2-Al: A First-principles study

Abstract This work explores the pathway of changing fuel properties through doping aluminum from the perspective of chemical bonding reconstruction. The stable structures of U3Si2-Al with three different substitution sites are screened out by thermodynamic and dynamics analysis based on first principle calculations. The electronic structures are analyzed after that, and it is found that all of the compounds are metallics in nature. The charge density difference and electron localization function show that the covalent bonds are formed between Al and Si, and the metallic bonds are formed between Al and U.