Atomic study of hydrogen behaviors at∑3(111)grain boundary in equiatomic CoCrNi and CoCrNiFe alloys

作     者：Hua-Qing Guan Yan-Mei Jing Shao-Song Huang 

作者机构：Key Laboratory of Material Modification by LaserIon and Electron Beams(Dalian University of Technology)Ministry of EducationDalian116024China 

出 版 物：《Tungsten》 (钨科技（英文）)

年 卷 期：2022年第4卷第3期

页      面：239-247页

核心收录：

学科分类：08[工学] 082701[工学-核能科学与工程] 080502[工学-材料学] 0827[工学-核科学与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：This research was supported by the National Natural Science Foundation of China under the number of 12075044 

主　　题：Hydrogen embrittlement Grain boundary DFT High-entropy alloy 

摘      要：High-entropy alloys are potential advanced structural materials for applications in nuclear energy due to their proved high irradiation ***,exposing components made of structure materials to service conditions under certain nuclear environments may induce hydrogen embrittlement(HE)as one of the typical failure *** this work,we performed density functional theory(DFT)calculations to examine the role of specific element species in HE mechanism in CoCrNi and CoCrNiFe *** solution energy,binding energy and diffusion barrier of H atoms at∑3 GBs(GBs is short for grain boundaries)are *** on the DFT data,we found that Cr limits the H atom to a specific potential position,thus suppresses H *** dipole moment interaction between H and Fe atoms weakens the binding of H *** lattice distortion effect-induced trapping for H provides higher H diffusion barriers at∑3 GBs than that in pure Ni.