KMS Of Academy of mathematics and systems sciences, CAS
| 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 Publication | FUSION ENGINEERING AND DESIGN
 |
| ISSN | 0920-3796 |
| Volume | 109Pages:678-683 |
| Abstract | 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. |
| Keyword | Liquid lithium Bcc iron Grain boundary Diffusion Molecular dynamics |
| DOI | 10.1016/j.fusengdes.2016.02.019 |
| Language | 英语 |
| WOS Research Area | Nuclear Science & Technology |
| WOS Subject | Nuclear Science & Technology |
| WOS ID | WOS:000382421900118 |
| Publisher | ELSEVIER SCIENCE SA |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.amss.ac.cn/handle/2S8OKBNM/23401 |
| Collection | 中国科学院数学与系统科学研究院 |
| Affiliation | 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 |
| 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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