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DOE OSTI · 2510983

Efficient computational search for lanthanide-binding additive dopants for advanced U-Zr based fuels

Jiang, Chao·Xie, Yi·Benson, Michael T.
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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). Here, 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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11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS36 MATERIALS SCIENCEDensity functional theoryFuel additiveIntermetallic compoundsScanning electron microscopyThermodynamics

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Jiang, Chao, Xie, Yi, Benson, Michael T.. 2020-03-09. Efficient computational search for lanthanide-binding additive dopants for advanced U-Zr based fuels. https://doi.org/10.1016/j.mtla.2020.100653

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