Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O<sub>2</sub> from First Principles
We present a first-principles density functional theory with the Coulomb interaction <i>U</i> (DFT + <i>U</i>) investigation of the bulk properties, including structural, energetic, electronic, and mechanical properties for uranium–americium mixed oxides (U, Am)O<sub>2&...
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MDPI AG
2024-11-01
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| author | Tao Liu Ziyi Yang Xiaoyan Yu Tao Gao |
| author_facet | Tao Liu Ziyi Yang Xiaoyan Yu Tao Gao |
| author_sort | Tao Liu |
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| description | We present a first-principles density functional theory with the Coulomb interaction <i>U</i> (DFT + <i>U</i>) investigation of the bulk properties, including structural, energetic, electronic, and mechanical properties for uranium–americium mixed oxides (U, Am)O<sub>2</sub>. The various Am aggregation contents were investigated to better understand the impact of Am on the nuclear fuel UO<sub>2</sub>. The supercell defect models at different scales were used to describe the solid solution (U, Am)O<sub>2</sub>. The obtained results show that different contents of Am aggregation have a significant impact on the volume and energy of the formation of mixed oxide systems. The results of the electronic structure calculations exhibit no bandgap owing to the mixing of UO<sub>2</sub> and AmO<sub>2</sub>. The mixing enthalpy of the Am aggregation systems is used to describe the phase stability of the solid solution. In particular, the mixing enthalpy of (U, Am)O<sub>2</sub> is significantly reduced as the Am content increases. The elastic properties of the (U, Am)O<sub>2</sub> mixed oxides have also been compared as a function of the Am content. Moreover, the impacts of the whole Pu aggregation content range on the bulk properties for the (U, Pu)O<sub>2</sub> mixed oxides are also discussed. |
| format | Article |
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| institution | OA Journals |
| issn | 2624-8174 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | MDPI AG |
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| spelling | doaj-art-0a0e6f7d532842efbe6cb43dc96498592025-08-20T02:01:20ZengMDPI AGPhysics2624-81742024-11-01641240125010.3390/physics6040076Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O<sub>2</sub> from First PrinciplesTao Liu0Ziyi Yang1Xiaoyan Yu2Tao Gao3College of Science, Guiyang University, Guiyang 550005, ChinaCollege of Science, Guiyang University, Guiyang 550005, ChinaCollege of Science, Guiyang University, Guiyang 550005, ChinaInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, ChinaWe present a first-principles density functional theory with the Coulomb interaction <i>U</i> (DFT + <i>U</i>) investigation of the bulk properties, including structural, energetic, electronic, and mechanical properties for uranium–americium mixed oxides (U, Am)O<sub>2</sub>. The various Am aggregation contents were investigated to better understand the impact of Am on the nuclear fuel UO<sub>2</sub>. The supercell defect models at different scales were used to describe the solid solution (U, Am)O<sub>2</sub>. The obtained results show that different contents of Am aggregation have a significant impact on the volume and energy of the formation of mixed oxide systems. The results of the electronic structure calculations exhibit no bandgap owing to the mixing of UO<sub>2</sub> and AmO<sub>2</sub>. The mixing enthalpy of the Am aggregation systems is used to describe the phase stability of the solid solution. In particular, the mixing enthalpy of (U, Am)O<sub>2</sub> is significantly reduced as the Am content increases. The elastic properties of the (U, Am)O<sub>2</sub> mixed oxides have also been compared as a function of the Am content. Moreover, the impacts of the whole Pu aggregation content range on the bulk properties for the (U, Pu)O<sub>2</sub> mixed oxides are also discussed.https://www.mdpi.com/2624-8174/6/4/76(U, Am)O<sub>2</sub>structure of actinide compound oxidemixing enthalpyelastic constantdensity functional theory (DFT) |
| spellingShingle | Tao Liu Ziyi Yang Xiaoyan Yu Tao Gao Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O<sub>2</sub> from First Principles Physics (U, Am)O<sub>2</sub> structure of actinide compound oxide mixing enthalpy elastic constant density functional theory (DFT) |
| title | Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O<sub>2</sub> from First Principles |
| title_full | Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O<sub>2</sub> from First Principles |
| title_fullStr | Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O<sub>2</sub> from First Principles |
| title_full_unstemmed | Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O<sub>2</sub> from First Principles |
| title_short | Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O<sub>2</sub> from First Principles |
| title_sort | impacts of am aggregation on the bulk properties of mixed oxides u am o sub 2 sub from first principles |
| topic | (U, Am)O<sub>2</sub> structure of actinide compound oxide mixing enthalpy elastic constant density functional theory (DFT) |
| url | https://www.mdpi.com/2624-8174/6/4/76 |
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