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

作　　者：Yan-Mei Jing Shao-Song Huang 荆艳梅;黄绍松(Key Laboratory of Material Modification by Laser,Ion and Electron Beams(Dalian University of Technology),Ministry of Education,Dalian 116024,China)

机构地区：[1]Key Laboratory of Material Modification by Laser,Ion and Electron Beams(Dalian University of Technology),Ministry of Education,Dalian 116024,China

出　　处：《Chinese Physics B》2021年第4期432-437,共6页中国物理B（英文版）

基　　金：Project supported by the Nuclear Power Technology Innovation Center Program;National Defense Science&Technology Industry,China(Grant No.HDLCXZX-2019-ZH-028)。

摘　　要：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.

关 键 词：Fe(110)-graphene HELIUM INTERFACE first principles calculations 

分 类 号：TL341[核科学技术—核技术及应用] TB333[一般工业技术—材料科学与工程]