First-principles study of He retention and clustering in Al-Ga alloy

doi:10.1142/S0129183123500717

	First-principles study of He retention and clustering in Al-Ga alloy
	Wei, Liuming 2,3; Li, Jingyu 2; Li, Yonggang 2,3; Ye, Xiaoqiu 1; Niu, Caoping 2,3; Zheng, Qirong 2,3; Cheng, Fan 2,3; Zhang, Chuanguo 2; Zeng, Zhi 2,3
刊名	INTERNATIONAL JOURNAL OF MODERN PHYSICS C
	2022-11-18
关键词	He ion-irradiation Al-Ga alloy first-principles He clusters
ISSN号	0129-1831
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.
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关键词	HELIUM-VACANCY CLUSTERS ; AB-INITIO ; FE
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)
内容类型	期刊论文
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.Sci & Technol Surface Phys & Chem Lab, Mianyang 621907, Sichuan, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China 3.Univ Sci & Technol China, Hefei 230026, 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).