First principles study of behavior of helium at Fe(110)-graphene interface

doi:10.1088/1674-1056/abd46d

中国物理B ›› 2021, Vol. 30 ›› Issue (4): 46802-.doi: 10.1088/1674-1056/abd46d

收稿日期:2020-08-18 修回日期:2020-12-11 接受日期:2020-12-17 出版日期:2021-03-16 发布日期:2021-03-24

First principles study of behavior of helium at Fe(110)-graphene interface

Yan-Mei Jing(荆艳梅) and Shao-Song Huang(黄绍松)^†

1 Key Laboratory of Material Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China

Received:2020-08-18 Revised:2020-12-11 Accepted:2020-12-17 Online:2021-03-16 Published:2021-03-24
Contact: ^†Corresponding author. E-mail: huangss@dlut.edu.cn
Supported by:
Project supported by the Nuclear Power Technology Innovation Center Program, National Defense Science & Technology Industry, China (Grant No. HDLCXZX-2019-ZH-028).

摘要/Abstract

Abstract: Recently, metal-graphene nanocomposite system has aroused much interest due to its radiation tolerance behavior. However, the related atomic mechanism for the metal-graphene interface is still unknown. Further, stainless steels with Fe as main matrix are widely used in nuclear systems. Therefore, in this study, the atomic behaviors of point defects and helium (He) atoms at the Fe(110)-graphene interface are investigated systematically by first principles calculations. The results indicate that graphene interacts strongly with the Fe(110) substrate. In comparison with those of the original graphene and bulk Fe, the formation energy values of C vacancies and Fe point defects decrease significantly for Fe(110)-graphene. However, as He atoms have a high migration barrier and large binding energy at the interface, they are trapped at the interface once they enter into it. These theoretical results suggest that the Fe(110)-graphene interface acts as a strong sink that traps defects, suggesting the potential usage of steel-graphene with multiply interface structures for tolerating the radiation damage.

Key words: Fe(110)-graphene, helium, interface, first principles calculations

中图分类号: (Defects and impurities: doping, implantation, distribution, concentration, etc.)

68.55.Ln

68.65.Pq (Graphene films)

. [J]. 中国物理B, 2021, 30(4): 46802-.

Yan-Mei Jing(荆艳梅) and Shao-Song Huang(黄绍松). First principles study of behavior of helium at Fe(110)-graphene interface[J]. Chin. Phys. B, 2021, 30(4): 46802-.

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First principles study of behavior of helium at Fe(110)-graphene interface

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