Ab initio investigation of the surface properties of Cu(111) and Li diffusion in Cu thin film
文献类型：期刊论文
| 作者 | Xiong, ZH ; Shi, SQ ; Ouyang, CY ; Lei, MS ; Hu, LY ; Ji, YH ; Wang, ZX ; Chen, LQ |
| 刊名 | PHYSICS LETTERS A
 |
| 出版日期 | 2005 |
| 卷号 | 337期号:3页码:247 |
| 关键词 | VACANCY-FORMATION ENERGIES WAVE BASIS-SET MOLECULAR-DYNAMICS ALL-ELECTRON METALS TRANSITION ENERGETICS ALUMINUM |
| ISSN号 | 0375-9601 |
| 通讯作者 | Lei, MS: Chinese Acad Sci, Inst Phys, Lab Solid State Ion, POB 603, Beijing 100080, Peoples R China. |
| 中文摘要 | Ab initio density-functional calculations have been performed to investigate the surface properties of Cu(111) and lithium diffusion in copper thin film. The calculation results including lattice constant, cohesive energy, work function and surface energy are in fair agreement with that derived from Corresponding experiments. The various diffusion pathways, such as diffusion of lithium as a substitution atom and various mechanisms are investigated with ab initio molecular dynamics. The energy barrier has been calculated corresponding to each possible pathway. Theoretically, we have identified that lithium can diffuse through copper thin film by successive nearest neighbor vacancy-atom exchanges, therefore, the nearest neighbor vacancy assisted jumping is deduced to be. the most probable by comparing the different mechanisms. It is found that more free diffusion may be observed by increasing the number of copper vacancies in the thin film. It is also confirmed that the diffusion is more obvious as temperature is increased. (c) 2005 Elsevier B. V. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/33377]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Xiong, ZH,Shi, SQ,Ouyang, CY,et al. Ab initio investigation of the surface properties of Cu(111) and Li diffusion in Cu thin film[J]. PHYSICS LETTERS A,2005,337(3):247. |
| APA | Xiong, ZH.,Shi, SQ.,Ouyang, CY.,Lei, MS.,Hu, LY.,...&Chen, LQ.(2005).Ab initio investigation of the surface properties of Cu(111) and Li diffusion in Cu thin film.PHYSICS LETTERS A,337(3),247. |
| MLA | Xiong, ZH,et al."Ab initio investigation of the surface properties of Cu(111) and Li diffusion in Cu thin film".PHYSICS LETTERS A 337.3(2005):247. |
入库方式： OAI收割
来源：物理研究所
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