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
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
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.
Received: 15 October 2004
Revised: 20 January 2005
Accepted manuscript online:
PACS:
66.30.Dn
(Theory of diffusion and ionic conduction in solids)
Fund: 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)
Cite this article:
Xiong Zhi-Hua (熊志华), Lei Min-Sheng (雷敏生) First-principle study of Li ion diffusion in copper thin film 2005 Chinese Physics 14 1199
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
