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Molecular dynamics study on the diffusion behavior of Li in the grain boundaries of alpha-Fe
Yu, Xingang1; Liu, Chengrui2; Han, Tiansi3; Gan, Xianglai4
2016-11-01
Source PublicationFUSION ENGINEERING AND DESIGN
ISSN0920-3796
Volume109Pages:678-683
AbstractLiquid lithium has been considered as a candidate material for several components of future fusion devices. Since the containment materials are usually ferrous alloys, molecular dynamics simulations were performed to study the diffusion behavior of lithium atoms along < 110 > tilt grain boundaries (GB) including Sigma 9{114}, Sigma 11{113}, Sigma 3 {112} and Sigma 11 {332} in alpha-Fe. The binding energies of a Li interstitial to the GBs were calculated. The results suggest that all the GBs have strong binding effect on the Li atom. The critical temperatures for the Li atom to diffuse were determined. The diffusion process of a Li interstitial in the GBs was systematically analyzed. It turns out that the diffusion mechanism depends on the GB structures. For Sigma 11{113} and GB Sigma 9{114}, the Li atom was trapped by the Frenkel defect around the GBs at 300 K and 400 K respectively and therefore the diffusion was slowed down rapidly. For Sigma 3{112}, no defects were formed around GB and the Li atom diffused into Fe bulk at 700 K and above. For Sigma 3{112}, the diffusion process is driven by the movement of the GB. Finally, the diffusion coefficient, as well as the activation energy, was evaluated. (C) 2016 Elsevier B.V. All rights reserved.
KeywordLiquid lithium Bcc iron Grain boundary Diffusion Molecular dynamics
DOI10.1016/j.fusengdes.2016.02.019
Language英语
WOS Research AreaNuclear Science & Technology
WOS SubjectNuclear Science & Technology
WOS IDWOS:000382421900118
PublisherELSEVIER SCIENCE SA
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Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.amss.ac.cn/handle/2S8OKBNM/23401
Collection中国科学院数学与系统科学研究院
Affiliation1.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China
2.Beijing Inst Control Engn, Beijing 100190, Peoples R China
3.Chinese Acad Sci, Acad Math & Syst Sci, Beijing 100190, Peoples R China
4.Hunan Univ, Coll Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China
Recommended Citation
GB/T 7714
Yu, Xingang,Liu, Chengrui,Han, Tiansi,et al. Molecular dynamics study on the diffusion behavior of Li in the grain boundaries of alpha-Fe[J]. FUSION ENGINEERING AND DESIGN,2016,109:678-683.
APA Yu, Xingang,Liu, Chengrui,Han, Tiansi,&Gan, Xianglai.(2016).Molecular dynamics study on the diffusion behavior of Li in the grain boundaries of alpha-Fe.FUSION ENGINEERING AND DESIGN,109,678-683.
MLA Yu, Xingang,et al."Molecular dynamics study on the diffusion behavior of Li in the grain boundaries of alpha-Fe".FUSION ENGINEERING AND DESIGN 109(2016):678-683.
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