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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 AuthorFa, Tao(tao_fa@qq.com) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
2021-03-01
Source PublicationNUCLEAR MATERIALS AND ENERGY
Volume26Pages:8
AbstractBy 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.
KeywordU-Nb liquid alloys at high temperatures Localized Nb clusters Ab initio molecular dynamics
Funding OrganizationScience Challenging Project ; National Science Foundation of China ; Natural Science Foundation of Liaoning province ; Shenyang National Laboratory for Materials Science
DOI10.1016/j.nme.2021.100915
Indexed BySCI
Language英语
Funding ProjectScience 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 AreaNuclear Science & Technology
WOS SubjectNuclear Science & Technology
WOS IDWOS:000628782500040
PublisherELSEVIER
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/161992
Collection中国科学院金属研究所
Corresponding AuthorFa, Tao; Chen, Xing-Qiu
Affiliation1.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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