First-principles investigations on the electronic structures of U3Si2
文献类型：期刊论文
| 作者 | Zha, Xianhu6; Wang, Tong5; Qiu, Nianxiang6; Wen, Xiaodong2,3; Tian, Yonghui4; He, Jian1; Luo, Kan6; Zhou, Yuhong6; Huang, Qing6; Lang, Jiajian6 |
| 刊名 | JOURNAL OF NUCLEAR MATERIALS
 |
| 出版日期 | 2016-02-01 |
| 卷号 | 469页码:194-199 |
| ISSN号 | 0022-3115 |
| DOI | 10.1016/j.jnucmat.2015.11.060 |
| 文献子类 | Article |
| 英文摘要 | U3Si2 has been widely utilized as a high-power uranium fuel for research reactors due to its high density of uranium. However, theoretical investigations on this material are still scarce up to now. For this reason, the computational study via density functional theory (DFT) is performed on the U3Si2 compound in this work. The properties of U3Si2, such as stable crystalline structures, density of states, charge distributions, formation energy of defects, as well as the mechanical properties are explored. The calculation results show that the U3Si2 material is metallic and brittle, which is in good agreement with the previous experimental observations. The formation energy of uranium vacancy defect is predicted to be the lowest, similar with that of UN. The theoretical investigation of this work is expected to provide new insight of uranium silicide fuels. (C) 2015 Elsevier B.V. All rights reserved. |
| WOS关键词 | U-SI SYSTEM ; URANIUM ; STABILITY ; ENERGY ; FUEL |
| WOS研究方向 | Materials Science ; Nuclear Science & Technology ; Mining & Mineral Processing |
| 语种 | 英语 |
| WOS记录号 | WOS:000370105200025 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/171210]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Lang, Jiajian; Du, Shiyu |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Translat Med, Dept Biotechnol, Dalian 116023, Liaoning, Peoples R China 2.Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, POB 165, Taiyuan 030001, Shanxi, Peoples R China 3.Synfuels China, Shanghai 100195, Peoples R China 4.Sichuan Univ, Coll Life Sci, Chengdu 610064, Peoples R China 5.Harbin Engn Univ, Coll Informat & Commun, Harbin 150001, Peoples R China 6.Chinese Acad Sci, Engn Lab Specialty Fibers & Nucl Energy Mat, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zha, Xianhu,Wang, Tong,Qiu, Nianxiang,et al. First-principles investigations on the electronic structures of U3Si2[J]. JOURNAL OF NUCLEAR MATERIALS,2016,469:194-199. |
| APA | Zha, Xianhu.,Wang, Tong.,Qiu, Nianxiang.,Wen, Xiaodong.,Tian, Yonghui.,...&Du, Shiyu.(2016).First-principles investigations on the electronic structures of U3Si2.JOURNAL OF NUCLEAR MATERIALS,469,194-199. |
| MLA | Zha, Xianhu,et al."First-principles investigations on the electronic structures of U3Si2".JOURNAL OF NUCLEAR MATERIALS 469(2016):194-199. |
入库方式： OAI收割
来源：大连化学物理研究所
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