| 铜膜中锂离子扩散的第一性原理研究 |
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| 引用本文： | 熊志华,雷敏生.铜膜中锂离子扩散的第一性原理研究[J].中国物理 B,2005,14(6):1199-1204. |
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| 作者姓名： | 熊志华 雷敏生 |
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| 作者单位： | 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;Department of Physics & Optic-Electronic Key lab, Jiangxi Normal University, Nanchang 330027, China |
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| 基金项目： | 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： | 基于第一性原理，采用“adiabatic trajectory”方法计算了锂离子在铜膜中的扩散势垒。通过比较可能的扩散机制，理论上证实了室温下锂离子可以最近邻空位扩散机制穿过铜膜。同时，解释了随着铜膜中空位数量的增加，锂离子的扩散势垒减小，从而更易在铜膜中扩散的物理现象。
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| 关 键 词： | 扩散势垒 锂离子 铜膜 锂离子电池 |
| 收稿时间： | 2004-10-15 |
First-principle study of Li ion diffusion in copper thin film |
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| Xiong Zhi-Hua and Lei Min-Sheng.First-principle study of Li ion diffusion in copper thin film[J].Chinese Physics B,2005,14(6):1199-1204. |
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| Authors: | Xiong Zhi-Hua and Lei Min-Sheng |
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| Institution: | Department of Physics & Optic-Electronic Key lab, Jiangxi Normal University, Nanchang 330027, China; 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 |
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| 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. |
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| Keywords: | diffusion barrier lithium copper thin film Li-ion battery |
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