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

Liuming Wei, Jingyu Li, Yonggang Li, Xiaoqiu Ye, Caoping Niu, Qirong Zheng, Fan Cheng, Chuanguo Zhang and Zhi Zeng
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Liuming Wei: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, People’s Republic of China†University of Science and Technology of China, Hefei 230026, People’s Republic of China
Jingyu Li: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, People’s Republic of China
Yonggang Li: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, People’s Republic of China†University of Science and Technology of China, Hefei 230026, People’s Republic of China
Xiaoqiu Ye: ��Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang 621907, People’s Republic of China
Caoping Niu: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, People’s Republic of China†University of Science and Technology of China, Hefei 230026, People’s Republic of China
Qirong Zheng: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, People’s Republic of China†University of Science and Technology of China, Hefei 230026, People’s Republic of China
Fan Cheng: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, People’s Republic of China†University of Science and Technology of China, Hefei 230026, People’s Republic of China
Chuanguo Zhang: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, People’s Republic of China
Zhi Zeng: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, People’s Republic of China†University of Science and Technology of China, Hefei 230026, People’s Republic of China

International Journal of Modern Physics C (IJMPC), 2023, vol. 34, issue 06, 1-8

Abstract: 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 Hen and HenV clusters in Al and Al-0.9at% 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 Hen 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.

Keywords: He ion-irradiation; Al-Ga alloy; first-principles; He clusters (search for similar items in EconPapers)
Date: 2023
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DOI: 10.1142/S0129183123500717

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