The thermal and elastic properties of U3Si5 and their variations induced by incorporated aluminum
文献类型：期刊论文
| 作者 | Zha, Xian-Hu; Fu, Chen; Bai, Xiaojing; Lang, Jiajian; Luo, Jing-Ting; Zhang, Yaqing; Luo, Kan; Qin, Yanqing; Huang, Qing; Zhang, Rui-Qin |
| 刊名 | JOURNAL OF NUCLEAR MATERIALS
 |
| 出版日期 | 2022 |
| 卷号 | 558 |
| 关键词 | TOTAL-ENERGY CALCULATIONS THERMOPHYSICAL PROPERTIES 1ST-PRINCIPLES INVESTIGATIONS ELECTRONIC-STRUCTURES POWDER-METALLURGY FUEL ACCIDENT BEHAVIOR PERFORMANCE FABRICATION |
| 英文摘要 | Uranium silicide compounds have attracted intensive attention as candidate alternative fuels in commercial light water reactors (LWRs). In this work, the electronic, thermal, mechanical and elastic properties of U3Si5 are comprehensively investigated based on first-principles density functional calculations and semi-classical Boltzmann transport theory. U3Si5 is determined to be a brittle and magnetic metal, and thermal conductivity is dominated by its electronic contribution at high temperature. The ratio between the bulk and shear moduli is 1.205. In addition, the elastic ideal strength is strongly anisotropic, with the minimum value only 6.831 GPa at a uniaxial tensile strain of 0.07. This low strength is mainly caused by an emerged structural transition forming silicon-silicon bonds to absorb strain energy. Moreover, the influences of aluminum incorporation on the structural and elastic properties, and thermal conductivities of U3Si5 are further studied. The aluminum atom prefers to replace the silicon atom at the vertex shared by the silicon triangles and pentagons. The incorporated atom impedes the structural transition, and enhances the toughness of U3Si5. The results from this work may provide useful clue for the improvement in the application of U3Si5. (C) 2021 Elsevier B.V. All rights reserved. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/21249]  |
| 专题 | 2021专题_期刊论文 2022专题_期刊论文 |
| 作者单位 | 1.Fu, C (corresponding author), Shenzhen Univ, Coll Phys & Optoelect Engn, Key Lab Optoelect Devices & Syst, Minist Educ & Guangdong Prov, Shenzhen 518060, Peoples R China. 2.Du, SY (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Adv Energy Mat, Ningbo 315201, Zhejiang, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Zha, Xian-Hu,Fu, Chen,Bai, Xiaojing,et al. The thermal and elastic properties of U3Si5 and their variations induced by incorporated aluminum[J]. JOURNAL OF NUCLEAR MATERIALS,2022,558. |
| APA | Zha, Xian-Hu.,Fu, Chen.,Bai, Xiaojing.,Lang, Jiajian.,Luo, Jing-Ting.,...&Du, Shiyu.(2022).The thermal and elastic properties of U3Si5 and their variations induced by incorporated aluminum.JOURNAL OF NUCLEAR MATERIALS,558. |
| MLA | Zha, Xian-Hu,et al."The thermal and elastic properties of U3Si5 and their variations induced by incorporated aluminum".JOURNAL OF NUCLEAR MATERIALS 558(2022). |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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