Article
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Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O2
Version 1
: Received: 31 July 2024 / Approved: 31 July 2024 / Online: 2 August 2024 (11:58:38 CEST)
How to cite: Liu, T.; Yang, Z.; Yu, X.; Gao, T. Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O2. Preprints 2024, 2024072599. https://doi.org/10.20944/preprints202407.2599.v1 Liu, T.; Yang, Z.; Yu, X.; Gao, T. Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O2. Preprints 2024, 2024072599. https://doi.org/10.20944/preprints202407.2599.v1
Abstract
: We present first-principles DFT+U investigation of the bulk properties including structural, energetic and mechanical properties for uranium-americium mixed oxides (U, Am)O2. The various Am aggregation contents have been investigated to better understand the impact of Am in the nuclear fuel UO2. The supercell defect models at different scales were used to describe the solid solution (U, Am)O2. The obtained results show that different contents of Am has a significant impact on the volume and energy of the mixed oxides systems. The results on the electronic structure calculations exhibit a narrow band gap owing to the mixing of UO2 and AmO2. The mixing enthalpy of the Am aggregation systems are used to describe the phase stability for the solid solution. In particular, mixing enthalpy of the (U, Am)O2 significantly reduced as the Am content increases. The elastic properties of the (U, Am)O2 mixed oxides have also been compared as a function of Am content. Moreover, the impacts of the whole Pu aggregation content range on the bulk properties for the (U, Pu)O2 mixed oxides is also discussed.
Keywords
(U, Am)O2; structure; mixing enthalpy; elastic constant; density functional theory (DFT)
Subject
Physical Sciences, Condensed Matter Physics
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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