| 引用本文格式: Liu Tao,Yang Zi-Yi,Yu Xiao-Yan,Gao Tao. Effects of different Pu or Am contents on structure, energy and mechanical properties of Uranium-based mixed oxides [J]. J. At. Mol. Phys., 2024, 41(2): 026004 (in Chinese) [刘涛,杨子义,于晓燕,高涛. Pu或Am含量对铀基混合氧化物的结构和能量及力学性质的影响 [J]. 原子与分子物理学报, 2024, 41(2): 026004] |
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| Pu或Am含量对铀基混合氧化物的结构和能量及力学性质的影响 |
| Effects of different Pu or Am contents on structure, energy and mechanical properties of Uranium-based mixed oxides |
| 摘要点击 222 全文点击 57 投稿时间：2022-10-13 修订日期：2022-11-03 |
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| DOI编号
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| 中文关键词
(U, Pu)O2 (U, Am)O2 结构 弹性 密度泛函理论 |
| 英文关键词
(U, Pu)O2 (U, Am)O2 structure elasticity density functional theory |
| 基金项目
贵阳学院博士科研启动项目（项目编号：GYU-KYGYU-KY-〔2022〕） |
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| 中文摘要
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| U-Pu和U-Am混合氧化物中的Pu或Am含量对核反应堆燃料的高效循环利用至关重要。研究铀基混合氧化物中不同Pu或Am的含量对其结构、力学和能量的影响有助于理解和预测提高反应堆中燃料的行为以及与包层的化学或力学相互作用。本文通过DFT + U方法首先探索UO2﹑PuO2和AmO2的结构和能量随U的变化关系，然后研究UO2结构中不同Pu或Am含量对其结构和力学以及能量的影响。结果表明在UO2结构中掺入不同Pu或Am的含量均使得体系晶格参数收缩，且与实验观测(U, Pu)O2中Pu的含量结论是一致的。从能量角度观察，UO2结构中掺入不同Pu或Am的含量使得体系形成能随掺入量的变化趋势明显不同。结果显示当UO2结构中掺入Pu为25%时，U-Pu混合氧化物体系的形成能最低，而当UO2结构中掺入Am为75%时，U-Am混合氧化物体系的形成能最低。此外，我们也探讨和分析了在UO2结构中掺入不同Pu或Am含量的弹性参量的变化和差异。 |
| 英文摘要
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| The Pu or Am content in U-Pu and U-Am mixed oxides is crucial for the efficient recycling of nuclear reactor fuel. The effects of different Pu or Am contents in uranium-based mixed oxides on their structure, mechanics, and energy can help to understand and predict the behavior of fuel in boost reactors and the chemical or mechanical interactions with the cladding. Therefore, the DFT + U method based on density functional theory in this work firstly explores the relationship between the structure and energy of UO2, PuO2 and AmO2 with U, and then studies the effect of different Pu or Am contents in the UO2 structure on its structure, mechanics and energy. The results show that the incorporation of Pu or Am into the UO2 structure reduces the lattice parameters, and both are between UO2 and PuO2 or AmO2. From the energy point of view, the content of different Pu or Am doped into the UO2 structure makes the variation trend of the formation energy with the doping amount significantly different. The results show that the formation energy of the U-Pu mixed oxide system is the lowest when the UO2 structure is doped with 25% Pu, and the U-Am mixed oxide system has the lowest formation energy when the UO2 structure is doped with 75% Am. In addition, we also discussed and analyzed the variation and difference of elastic parameters with different Pu or Am contents incorporated into the UO2 structure. |
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