Predictive Phase Stability of Actinide-Bearing Hollandite Waste Forms from First-Principles Calculations
Journal of Nuclear Materials(2024)
摘要
In this work, we investigated the stability trends of actinide-bearing hollandites using density functional theory calculations. Incorporating actinides generally decreased the stability of cesium end-members relative to their barium equivalents. Among the actinides, neptunium-containing structures were consistently the least stable. Curium was the most stable actinide in the +3 oxidation state, followed by americium, plutonium, uranium, and neptunium. Conversely, in the +4 state, uranium-bearing hollandites were the most stable. An inverse correlation between actinide content and stability was consistently observed.
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关键词
Hollandite,Tunnel Structure,Nuclear Waste Form,Density Functional Theory
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