Molecular dynamics study on diffusion behavior of Li in alpha-Fe
文献类型：期刊论文
| 作者 | Yu Xingang1; Gan Xianglai2; Han Tiansi3; Tian Xia4 |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2015-09-01 |
| 卷号 | 107页码:42-47 |
| 关键词 | Liquid lithium Bcc iron Diffusion Vacancy Molecular dynamics |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2015.04.051 |
| 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 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. |
| 资助项目 | National Natural Science Foundation of China[11472273] ; ITER Program of China[2013GB114001B] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000356964900006 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.amss.ac.cn/handle/2S8OKBNM/20144]  |
| 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. |
入库方式： OAI收割
来源：数学与系统科学研究院
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