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

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.

Automated summary

The study systematically investigated the atomic behaviors of point defects and helium atoms at the Fe(110)-graphene interface through first principles calculations, revealing a strong interaction between graphene and the Fe substrate. The Fe(110)-graphene interface was found to act as a strong sink for trapping defects, suggesting potential applications in tolerating radiation damage.