| Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study | |
| Shi, Yongpeng1,2; Liu, Mingfeng1,2; Wang, Jiantao1,2; Ma, Hui1; Li, Ronghan1; Chen, Yun1; Mo, Wenlin3; Li, Dianzhong1; Bai, Bin3; Wang, Xiaolin3; Fa, Tao3; Chen, Xing-Qiu1 | |
| Corresponding Author | Fa, Tao(tao_fa@qq.com) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn) |
| 2021-03-01 | |
| Source Publication | NUCLEAR MATERIALS AND ENERGY
 |
| Volume | 26Pages:8 |
| Abstract | By means of ab initio molecular dynamics (AIMD), we have evidenced the formation of the localized Nb clusters in the U-Nb liquid alloys even with the very low Nb concentrations. These localized Nb clusters are characterized, qualitatively and quantitatively, in terms of the pair correlation function, structure factor, coordination number and chemical short-range order parameters. The existence of the first highest peaks of the partial Nb-Nb pairs in both their pair correlation functions and structure factors reveals that the Nb atoms prefer to accumulate themselves together to form various localized clusters with three typical Nb networks of Nb-2 dimers, opening chains (Nb-3 or Nb-4 chains) and closed triangles (Nb-3 triangles) in the U-Nb liquid alloys. These Nb-Nb affinitive facts are further supported by the derived negative Nb-Nb chemical short-range order parameters. In contrast, both U-U and U-Nb interactions in these liquid alloys are further revealed to have the nearly zero, or positive, chemical short-range order parameters, corresponding to a relatively weak U-U, or repulsive U-Nb, interactions in the U-Nb liquid alloys. |
| Keyword | U-Nb liquid alloys at high temperatures Localized Nb clusters Ab initio molecular dynamics |
| Funding Organization | Science Challenging Project ; National Science Foundation of China ; Natural Science Foundation of Liaoning province ; Shenyang National Laboratory for Materials Science |
| DOI | 10.1016/j.nme.2021.100915 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | Science Challenging Project[TZ2016004] ; National Science Foundation of China[51701193] ; Natural Science Foundation of Liaoning province[2020-BS-001] ; Shenyang National Laboratory for Materials Science[L2019F34] ; Shenyang National Laboratory for Materials Science[L2019F07] |
| WOS Research Area | Nuclear Science & Technology |
| WOS Subject | Nuclear Science & Technology |
| WOS ID | WOS:000628782500040 |
| Publisher | ELSEVIER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/161991 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Fa, Tao; Chen, Xing-Qiu |
| Affiliation | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China 3.China Acad Engn Phys, Inst Mat, Jiangyou 621907, Sichuan, Peoples R China |
| Recommended Citation GB/T 7714 | Shi, Yongpeng,Liu, Mingfeng,Wang, Jiantao,et al. Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study[J]. NUCLEAR MATERIALS AND ENERGY,2021,26:8. |
| APA | Shi, Yongpeng.,Liu, Mingfeng.,Wang, Jiantao.,Ma, Hui.,Li, Ronghan.,...&Chen, Xing-Qiu.(2021).Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study.NUCLEAR MATERIALS AND ENERGY,26,8. |
| MLA | Shi, Yongpeng,et al."Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study".NUCLEAR MATERIALS AND ENERGY 26(2021):8. |
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