Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study

doi:10.1016/j.nme.2021.100915

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	Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study
	Shi, Yongpeng 1,2; Liu, Mingfeng 1,2; Wang, Jiantao 1,2; Ma, Hui 1; Li, Ronghan 1; Chen, Yun 1; Mo, Wenlin 3; Li, Dianzhong 1; Bai, Bin 3; Wang, Xiaolin 3
刊名	NUCLEAR MATERIALS AND ENERGY
	2021-03-01
卷号	26 页码:8
关键词	U-Nb liquid alloys at high temperatures Localized Nb clusters Ab initio molecular dynamics
DOI	10.1016/j.nme.2021.100915
通讯作者	Fa, Tao(tao_fa@qq.com) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
英文摘要	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.
资助项目	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研究方向	Nuclear Science & Technology
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000628782500040
资助机构	Science Challenging Project ; National Science Foundation of China ; Natural Science Foundation of Liaoning province ; Shenyang National Laboratory for Materials Science
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/161990]
专题	金属研究所_中国科学院金属研究所
通讯作者	Fa, Tao; Chen, Xing-Qiu
作者单位	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
推荐引用方式 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.