Investigations of the stability and electronic structures of U3Si2-Al: A first-principles study
文献类型：期刊论文
| 作者 | Chen, Xinyu; Qin, Yanqing; Shi, Diwei; Guo, Yaolin; Song, Jiexi; Bu, Moran; Zhang, Yiming; Huang, Qing; Liu, Guoquan; Chai, Zhifang |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2021 |
| 卷号 | 543 |
| 关键词 | TERNARY-SYSTEM |
| 英文摘要 | This work explores the pathway of changing fuel properties through doping aluminum from the perspective of chemical bonding reconstruction. The stable structures of U3Si2-Al with three different substitution sites are screened out by thermodynamic and dynamics analysis based on first principle calculations. The electronic structures are analyzed after that, and it is found that all of the compounds are metallics in nature. The charge density difference and electron localization function show that the covalent bonds are formed between Al and Si, and the metallic bonds are formed between Al and U. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/22124]  |
| 专题 | 中国科学院宁波材料技术与工程研究所 2021专题_期刊论文 |
| 作者单位 | 1.Du, SY (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Adv Energy Mat, Ningbo 315201, Peoples R China. 2.Zhang, YM 3.Liu, GQ (corresponding author), Hebei Univ Sci & Technol, Sch Sci, Shijiazhuang 050018, Hebei, Peoples R China. 4.Du, SY (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, 1219 Zhongguan West Rd, Ningbo 31520, Zhejiang, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Chen, Xinyu,Qin, Yanqing,Shi, Diwei,et al. Investigations of the stability and electronic structures of U3Si2-Al: A first-principles study[J]. CHEMICAL PHYSICS,2021,543. |
| APA | Chen, Xinyu.,Qin, Yanqing.,Shi, Diwei.,Guo, Yaolin.,Song, Jiexi.,...&Du, Shiyu.(2021).Investigations of the stability and electronic structures of U3Si2-Al: A first-principles study.CHEMICAL PHYSICS,543. |
| MLA | Chen, Xinyu,et al."Investigations of the stability and electronic structures of U3Si2-Al: A first-principles study".CHEMICAL PHYSICS 543(2021). |
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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