| Implications for the Nb aggregation inherited from melt to gamma phase of U-Nb alloy | |
| Shi, Yongpeng1,2; Zhu, Heyu1,2; 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) |
| 2021-12-10 | |
| Source Publication | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| ISSN | 0925-8388 |
| Volume | 885Pages:13 |
| Abstract | 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. |
| Keyword | U-Nb alloy Nb aggregation Uniform distribution Mechanical property Hydrogen diffusion behavior |
| Funding Organization | Science Challenging Project ; National Science Foundation of China ; Natural Science Foundation of Liaoning Province ; Young Scholars Program of Shenyang National Laboratory for Materials Science |
| DOI | 10.1016/j.jallcom.2021.160537 |
| 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] ; Young Scholars Program of Shenyang National Laboratory for Materials Science[L2019F34] ; Young Scholars Program of Shenyang National Laboratory for Materials Science[L2019F07] |
| WOS Research Area | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000692230000002 |
| Publisher | ELSEVIER SCIENCE SA |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/166876 |
| 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,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. |
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