First-principles study of He retention and clustering in Al-Ga alloy
文献类型：期刊论文
| 作者 | Wei, Liuming1,2; Li, Jingyu1; Li, Yonggang1,2 ; Ye, Xiaoqiu3; Niu, Caoping1,2; Zheng, Qirong1,2; Cheng, Fan1,2; Zhang, Chuanguo1; Zeng, Zhi1,2
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| 刊名 | INTERNATIONAL JOURNAL OF MODERN PHYSICS C
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| 出版日期 | 2022-11-18 |
| ISSN号 | 0129-1831 |
| 关键词 | He ion-irradiation Al-Ga alloy first-principles He clusters |
| DOI | 10.1142/S0129183123500717 |
| 通讯作者 | Li, Yonggang(ygli@theory.issp.ac.cn) ; Zeng, Zhi(zzeng@theory.issp.ac.cn) |
| 英文摘要 | Understanding the effect of alloying elements on the retention and clustering behavior of Helium (He) in Aluminum (Al) is a great help to study the radiation damage process of Al-based nuclear structure materials under He irradiation. Based on the first-principles calculations, we investigated the influence of Gallium (Ga) dopant on the formation of He-n and HenV clusters in Al and Al-0.9 at% Ga (Al-Ga) alloy. We found that Ga dopant could influence the formation and growth of He clusters. In addition, the presence of Ga reduces the binding energy of both He n and HenV clusters, resulting in He dissociation from the clusters more easily. Moreover, Ga could serve as a trapping center by reducing the charge density in its vicinity to induce He nucleation in Al-Ga alloy compared to that in pure Al. Furthermore, the binding energy of He to vacancy around Ga is weaker than that around Al, suggesting that Ga will decrease the trapping capability of vacancy to He. We thus propose that Ga plays a key role in He clustering behavior. Our results are significant to understand the effect of dopant on He bubbling behavior and the distribution of damages in Al-Ga alloy under He irradiation. |
| WOS关键词 | HELIUM-VACANCY CLUSTERS ; AB-INITIO ; FE |
| 资助项目 | National Natural Science Foundation of China[11975018] ; National MCF Energy RD Program[2018YEF0308100] ; Youth Innovation Promotion Association CAS[Y202087] ; GHfund A[20220201] ; GHfund A[2711] ; CASHIPS ; Science and Technology on Surface Physics and Chemistry Laboratory[WDZC202103] ; Science and Technology on Surface Physics and Chemistry Laboratory[6142A02200206] ; Tianhe-2JK computing time award of the Beijing Computational Science Research Center (CSRC) |
| WOS研究方向 | Computer Science ; Physics |
| 语种 | 英语 |
| 出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
| WOS记录号 | WOS:000885198500004 |
| 资助机构 | National Natural Science Foundation of China ; National MCF Energy RD Program ; Youth Innovation Promotion Association CAS ; GHfund A ; CASHIPS ; Science and Technology on Surface Physics and Chemistry Laboratory ; Tianhe-2JK computing time award of the Beijing Computational Science Research Center (CSRC) |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/130391]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Li, Yonggang; Zeng, Zhi |
| 作者单位 | 1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Peoples R China 3.Sci & Technol Surface Phys & Chem Lab, Mianyang 621907, Sichuan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wei, Liuming,Li, Jingyu,Li, Yonggang,et al. First-principles study of He retention and clustering in Al-Ga alloy[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS C,2022. |
| APA | Wei, Liuming.,Li, Jingyu.,Li, Yonggang.,Ye, Xiaoqiu.,Niu, Caoping.,...&Zeng, Zhi.(2022).First-principles study of He retention and clustering in Al-Ga alloy.INTERNATIONAL JOURNAL OF MODERN PHYSICS C. |
| MLA | Wei, Liuming,et al."First-principles study of He retention and clustering in Al-Ga alloy".INTERNATIONAL JOURNAL OF MODERN PHYSICS C (2022). |
入库方式： OAI收割
来源：合肥物质科学研究院
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