Ab initio investigation of the surface properties of Cu(111) and Li diffusion in Cu thin film

Physics Letters, Section A: General, Atomic and Solid State Physics

Volumn 337, Issue 3, 2005, Pages 247-255

  Xiong, Zhihua ^a,b,c   Shi, Siqi ^a   Ouyang, Chuying ^a,b   Lei, Minsheng ^b   Hu, Liyun ^a,b   Ji, Yinghua ^a,b   Wang, Zhaoxiang ^a   Chen, Liquan ^a  

^a INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

^b JIANGXI NORMAL UNIVERSITY   (China)

^c JIANGXI SCIENCE AND TECHNOLOGY NORMAL UNIVERSITY   (China)

Author keywords

Diffusion; First principles calculations; Selective molecular dynamics; Thin film

Indexed keywords

CALCULATIONS; COPPER; DIFFUSION; LITHIUM; MOLECULAR DYNAMICS; SURFACE PROPERTIES;

AB INITIO INVESTIGATION; AB INITIO MOLECULAR DYNAMICS; CALCULATION RESULTS; COHESIVE ENERGIES; DIFFERENT MECHANISMS; DIFFUSION PATHWAYS; FIRST-PRINCIPLES CALCULATION; LITHIUM DIFFUSION;

THIN FILMS;

COPPER; LITHIUM;

AB INITIO CALCULATION; ARTICLE; ATOM; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIFFUSION; ENERGY; FILM; JUMPING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; OBSERVATION; PROBABILITY; SUBSTITUTION REACTION; SURFACE PROPERTY; WORK;

EID: 14644387470     PISSN: 03759601     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physleta.2005.01.041     Document Type: Article

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