中国物理B ›› 2005, Vol. 14 ›› Issue (6): 1199-1204.doi: 10.1088/1009-1963/14/6/024

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First-principle study of Li ion diffusion in copper thin film

雷敏生1, 熊志华2   

  1. (1)Department of Physics & Optic-Electronic Key lab, Jiangxi Normal University, Nanchang 330027, China; (2)Department of Physics & Optic-Electronic Key lab, Jiangxi Normal University, Nanchang 330027, China；Department of Applied Physics, Jiangxi Science & Technology Normal University, Nanchang 330013, China
  • 收稿日期:2004-10-15 修回日期:2005-01-20 出版日期:2005-05-27 发布日期:2005-05-27
  • 基金资助:
    Project supported by the Natural Science Foundation of Jiangxi Province, China (Grant No. 0212018) and the Opening Foundation of Key Laboratory of Optic-Electronic & Telecommunication of Jiangxi Province (No.2004008)

First-principle study of Li ion diffusion in copper thin film

Xiong Zhi-Hua (熊志华)ab, Lei Min-Sheng (雷敏生)a   

  1. a Department of Physics & Optic-Electronic Key lab, Jiangxi Normal University, Nanchang 330027, China; b Department of Physics & Optic-Electronic Key lab, Jiangxi Normal University, Nanchang 330027, China；Department of Applied Physics, Jiangxi Science & Technology Normal University, Nanchang 330013, China
  • Received:2004-10-15 Revised:2005-01-20 Online:2005-05-27 Published:2005-05-27
  • Supported by:
    Project supported by the Natural Science Foundation of Jiangxi Province, China (Grant No. 0212018) and the Opening Foundation of Key Laboratory of Optic-Electronic & Telecommunication of Jiangxi Province (No.2004008)

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摘要： The diffusion mechanism of Li ion in a copper thin film is investigated from first-principle calculations. The energy barriers for possible spatial hopping pathways are calculated with the adiabatic trajectory method. Theoretically, we have identified that lithium can diffuse through a copper thin film by successive nearest neighbor vacancy-atom exchanges at room temperature. It is found by comparing the different mechanisms that the nearest neighbor vacancy assisted jumping is highly probable. It is also confirmed that more free diffusion may be observed by increasing the number of copper vacancies in the thin film.

关键词: diffusion barrier, lithium, copper thin film, Li-ion battery

Abstract: The diffusion mechanism of Li ion in a copper thin film is investigated from first-principle calculations. The energy barriers for possible spatial hopping pathways are calculated with the adiabatic trajectory method. Theoretically, we have identified that lithium can diffuse through a copper thin film by successive nearest neighbor vacancy-atom exchanges at room temperature. It is found by comparing the different mechanisms that the nearest neighbor vacancy assisted jumping is highly probable. It is also confirmed that more free diffusion may be observed by increasing the number of copper vacancies in the thin film.

Key words: diffusion barrier, lithium, copper thin film, Li-ion battery

中图分类号:  (Theory of diffusion and ionic conduction in solids)

  • 66.30.Dn
68.55.Ln (Defects and impurities: doping, implantation, distribution, concentration, etc.) 61.72.J- (Point defects and defect clusters)