Abstract A rational design strategy combining theory and experiment is highly desirable for the development of U-Zr based fuels that are resistant to lanthanide-induced fuel-cladding chemical interaction (FCCI). We performed… Click to show full abstract
Abstract A rational design strategy combining theory and experiment is highly desirable for the development of U-Zr based fuels that are resistant to lanthanide-induced fuel-cladding chemical interaction (FCCI). We performed rapid computational screening of FCCI-mitigating (via strong lanthanide-binding) elements across the periodic table by utilizing three simple criteria and density functional theory (DFT) calculated total energies of relevant elements and compounds retrieved from high-throughput DFT databases. In addition to successfully identifying previously demonstrated additives, our search leads to the discovery of Bi as a highly effective element among all 68 elements screened, and its effectiveness was experimentally confirmed in this study.
               
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