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.

中文翻译：

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U ₃ Si ₂ -Al的稳定性和电子结构的研究：第一性原理研究

这项工作从化学键重建的角度探讨了通过掺杂铝来改变燃料特性的途径。通过热力学和动力学分析，基于第一性原理，筛选出具有三个不同取代位的U ₃ Si ₂ -Al的稳定结构。然后分析电子结构，发现所有化合物本质上都是金属。电荷密度差和电子定位功能表明，Al和Si之间形成共价键，Al和U之间形成金属键。