中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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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