Implications for the Nb aggregation inherited from melt to gamma phase of U-Nb alloy

doi:10.1016/j.jallcom.2021.160537

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	Implications for the Nb aggregation inherited from melt to gamma phase of U-Nb alloy
	Shi, Yongpeng 1,2; Zhu, Heyu 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	JOURNAL OF ALLOYS AND COMPOUNDS
	2021-12-10
卷号	885 页码:13
关键词	U-Nb alloy Nb aggregation Uniform distribution Mechanical property Hydrogen diffusion behavior
ISSN号	0925-8388
DOI	10.1016/j.jallcom.2021.160537
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) simulations, Nudged Elastic Band (NEB) method and cluster expansion (CE) combined with the Monte Carlo (MC) techniques, we have investigated that the elemental interactions and local structural dynamics in the melt and gamma phase of U-Nb alloy and hydrogen diffusion behavior in gamma-U-Nb alloy. It has been found that the aggregation of Nb atoms inherited from melt to gamma phase plays a significant role in improving mechanical property and protecting gamma-U-Nb alloy from hydrogen damage. The analyses of chemical short-range order parameters attest that there exists the similarity of element interactions between the melt and gamma phase of U-Nb alloy. The U-Nb pairs in both melt and gamma phase exhibit the repulsive interactions, whereas the attractive U-U and Nb-Nb interactions exits. These results demonstrate that the U and Nb atoms prefer to stay in their own shells to form the localized clusters in both melt and gamma phase of U-Nb alloy. Furthermore, the analyses of hydrogen diffusion behavior in gamma-U-Nb alloy, our NEB calculations have further proved that the hydrogen atoms prefer to be trapped by Nb atoms and, this trend is further reinforced by the aggregation of Nb atoms. It implies that, once Nb is added into U alloys, the Nb addition plays an important role in slowing down the diffusion of hydrogen atoms in gamma U-Nb alloy. The uniform distribution of Nb clusters helps to avoid the occurrence of excessive local hydrogen concentration. (c) 2021 Published by Elsevier B.V.
资助项目	Science Challenging Project[TZ2016004] ; National Science Foundation of China[51701193] ; Natural Science Foundation of Liaoning Province[2020-BS-001] ; Young Scholars Program of Shenyang National Laboratory for Materials Science[L2019F34] ; Young Scholars Program of Shenyang National Laboratory for Materials Science[L2019F07]
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
出版者	ELSEVIER SCIENCE SA
WOS记录号	WOS:000692230000002
资助机构	Science Challenging Project ; National Science Foundation of China ; Natural Science Foundation of Liaoning Province ; Young Scholars Program of Shenyang National Laboratory for Materials Science
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/166875]
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,Zhu, Heyu,Wang, Jiantao,et al. Implications for the Nb aggregation inherited from melt to gamma phase of U-Nb alloy[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2021,885:13.
APA	Shi, Yongpeng.,Zhu, Heyu.,Wang, Jiantao.,Ma, Hui.,Li, Ronghan.,...&Chen, Xing-Qiu.(2021).Implications for the Nb aggregation inherited from melt to gamma phase of U-Nb alloy.JOURNAL OF ALLOYS AND COMPOUNDS,885,13.
MLA	Shi, Yongpeng,et al."Implications for the Nb aggregation inherited from melt to gamma phase of U-Nb alloy".JOURNAL OF ALLOYS AND COMPOUNDS 885(2021):13.