Molecular dynamics study on the diffusion behavior of Li in the grain boundaries of alpha-Fe

doi:10.1016/j.fusengdes.2016.02.019

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	Molecular dynamics study on the diffusion behavior of Li in the grain boundaries of alpha-Fe
	Yu, Xingang 1; Liu, Chengrui 2; Han, Tiansi 3; Gan, Xianglai 4
	2016-11-01
发表期刊	FUSION ENGINEERING AND DESIGN
ISSN	0920-3796
卷号	109 页码:678-683
摘要	Liquid 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.
关键词	Liquid lithium Bcc iron Grain boundary Diffusion Molecular dynamics
DOI	10.1016/j.fusengdes.2016.02.019
语种	英语
WOS研究方向	Nuclear Science & Technology
WOS类目	Nuclear Science & Technology
WOS记录号	WOS:000382421900118
出版者	ELSEVIER SCIENCE SA
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/23401
专题	中国科学院数学与系统科学研究院
通讯作者	Yu, Xingang
作者单位	1.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
推荐引用方式 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.