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

doi:10.1016/j.commatsci.2015.04.051

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	Molecular dynamics study on diffusion behavior of Li in alpha-Fe
	Yu Xingang 1; Gan Xianglai 2; Han Tiansi 3; Tian Xia 4
	2015-09-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	107 页码:42-47
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 in bcc iron lattices. The stable interstitial sites for lithium atoms and the diffusion mechanism, as well as the diffusion barrier, were computed by using nudged elastic band method. The influence of vacancies was analyzed. The results suggest a strong binding effect. Through abundant simulations, the interaction between lithium atoms inside iron lattices was investigated, which interprets the forming process of lithium clusters. The temperature effect on the diffusion behavior of lithium atoms was discussed for all the cases including in the system with pure iron atoms, vacancies and interstitial lithium atoms. In addition, the diffusion coefficient of Li atoms in bcc Fe crystal was evaluated and analyzed. (C) 2015 Elsevier B.V. All rights reserved.
关键词	Liquid lithium Bcc iron Diffusion Vacancy Molecular dynamics
DOI	10.1016/j.commatsci.2015.04.051
语种	英语
资助项目	National Natural Science Foundation of China[11472273] ; ITER Program of China[2013GB114001B]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000356964900006
出版者	ELSEVIER SCIENCE BV
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/20145
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 Phys Sci, Beijing 100049, Peoples R China 2.Hunan Univ, Coll Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China 3.Chinese Acad Sci, Acad Math & Syst Sci, Beijing 100190, Peoples R China 4.HoHai Univ, Coll Mech & Mat, Nanjing 210098, Jiangsu, Peoples R China
推荐引用方式 GB/T 7714	Yu Xingang,Gan Xianglai,Han Tiansi,et al. Molecular dynamics study on diffusion behavior of Li in alpha-Fe[J]. COMPUTATIONAL MATERIALS SCIENCE,2015,107:42-47.
APA	Yu Xingang,Gan Xianglai,Han Tiansi,&Tian Xia.(2015).Molecular dynamics study on diffusion behavior of Li in alpha-Fe.COMPUTATIONAL MATERIALS SCIENCE,107,42-47.
MLA	Yu Xingang,et al."Molecular dynamics study on diffusion behavior of Li in alpha-Fe".COMPUTATIONAL MATERIALS SCIENCE 107(2015):42-47.