Molecular dynamics study on the diffusion behavior of Li in the grain boundaries of alpha-Fe
文献类型：期刊论文
| 作者 | Yu, Xingang1; Liu, Chengrui2; Han, Tiansi3; Gan, Xianglai4 |
| 刊名 | FUSION ENGINEERING AND DESIGN
 |
| 出版日期 | 2016-11-01 |
| 卷号 | 109页码:678-683 |
| 关键词 | Liquid lithium Bcc iron Grain boundary Diffusion Molecular dynamics |
| ISSN号 | 0920-3796 |
| DOI | 10.1016/j.fusengdes.2016.02.019 |
| 英文摘要 | 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. |
| WOS研究方向 | Nuclear Science & Technology |
| 语种 | 英语 |
| WOS记录号 | WOS:000382421900118 |
| 出版者 | ELSEVIER SCIENCE SA |
| 源URL | [http://ir.amss.ac.cn/handle/2S8OKBNM/23400]  |
| 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. |
入库方式： OAI收割
来源：数学与系统科学研究院
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。