%0 Journal Article
%T First-principle study of Li ion diffusion in copper thin film<br>铜膜中锂离子扩散的第一性原理研究
%A Xiong Zhi-Hua
%A Lei Min-Sheng
%A <br>熊志华
%A 雷敏生
%J 中国物理 B
%D 2005
%I 
%X 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.
%K diffusion barrier
%K lithium
%K copper thin film
%K Li-ion battery<br>扩散势垒
%K 锂离子
%K 铜膜
%K 锂离子电池
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=CD8D6A6897B9334F09D8D1648C376FB4&aid=8767A3E8EBE617B143B339784F0EACFE&yid=2DD7160C83D0ACED&vid=F3583C8E78166B9E&iid=B31275AF3241DB2D&sid=EB3DE2AA673AE431&eid=FE01B30EDB347E58&journal_id=1009-1963&journal_name=中国物理&referenced_num=0&reference_num=34