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Atomistic study of hydrogen behavior around dislocations in alpha iron

文献类型：期刊论文

作者Lu, Tao1,2,3; Xu, Yu-Ping3; Pan, Xin-Dong3; Zhou, Hai-Shan3; Ding, Fang3; Yang, Zhongshi3; Niu, Guo-Jian3; Luo, Guang-Nan2,3; Li, Xiao-Chun3; Gao, Fei1
刊名JOURNAL OF NUCLEAR MATERIALS
出版日期2018-11-01
卷号510页码:219-228
关键词Molecular dynamics Hydrogen Iron Dislocation Diffusion
ISSN号0022-3115
DOI10.1016/j.jnucmat.2018.08.018
通讯作者Li, Xiao-Chun(xcli@ipp.ac.cn) ; Gao, Fei(gaofeium@umich.edu)
英文摘要Atomic-level studies have been performed to investigate the hydrogen behavior near a 1/2 < 111 >{110} edge dislocation and a 1/2 < 111 > screw dislocation in a iron. Molecular statics analysis has been carried out to determine the stress distributions and hydrogen binding energy around the dislocation cores. The results reveal that the hydrogen binding is more sensitive to the hydrostatics stress than the shear stress around the edge dislocation, while the shear stress plays a leading role on the hydrogen binding around the screw dislocation. In addition, nudged elastic band (NEB) calculations have been applied to explore different migration paths and the corresponding migration energy barriers of a single hydrogen atom at the dislocation cores. It is of interest to note that both edge and screw dislocations are not able to offer fast pipe diffusion of hydrogen atoms along the dislocation line, as normally considered. Instead, hydrogen atoms prefer to diffuse slowly along oblique paths crossing the edge dislocation line on the slip plane and spiral paths surrounding the screw dislocation line. Furthermore, molecular dynamics simulations have been performed to study the diffusion behavior of hydrogen at the dislocation cores, which verifies the results of NEB calculations. (C) 2018 Elsevier B.V. All rights reserved.
WOS关键词MOLECULAR-DYNAMICS ; INTERATOMIC POTENTIALS ; BCC-FE ; DIFFUSION ; HELIUM ; TUNGSTEN ; SYSTEM ; 1ST-PRINCIPLES ; IRRADIATION ; PERMEATION
资助项目National Natural Science Foundation of China[11505232] ; National Natural Science Foundation of China[11405201] ; National Magnetic Confinement Fusion Science Program of China[2015GB109001] ; China Scholarship Council
WOS研究方向Materials Science ; Nuclear Science & Technology
语种英语
WOS记录号WOS:000446065100025
出版者ELSEVIER SCIENCE BV
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; National Magnetic Confinement Fusion Science Program of China ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/39528]  
专题中国科学院合肥物质科学研究院
通讯作者Li, Xiao-Chun; Gao, Fei
作者单位1.Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA
2.Univ Sci & Technol China, Sch Phys Sci, Dept Engn & Appl Phys, Hefei 230026, Anhui, Peoples R China
3.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Anhui, Peoples R China
推荐引用方式
GB/T 7714		 Lu, Tao,Xu, Yu-Ping,Pan, Xin-Dong,et al. Atomistic study of hydrogen behavior around dislocations in alpha iron[J]. JOURNAL OF NUCLEAR MATERIALS,2018,510:219-228.
APA Lu, Tao.,Xu, Yu-Ping.,Pan, Xin-Dong.,Zhou, Hai-Shan.,Ding, Fang.,...&Gao, Fei.(2018).Atomistic study of hydrogen behavior around dislocations in alpha iron.JOURNAL OF NUCLEAR MATERIALS,510,219-228.
MLA Lu, Tao,et al."Atomistic study of hydrogen behavior around dislocations in alpha iron".JOURNAL OF NUCLEAR MATERIALS 510(2018):219-228.

入库方式： OAI收割

来源：合肥物质科学研究院

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