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

• 来源期刊: 中国物理(英文版)
• 关键词: diffusion barrier lithium copper thin film Li-ion battery
• 年，卷（期）: 2005,（6）
• 页码范围: 1199-1204
• 页数: 6页
• 语种: 英文

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 Li-ions can diffuse through a copper thin film by successive nearest neighbour vacancy-atom exchanges at room temperature. It is found by comparing the different mechanisms that the nearest neighbour 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.