Molecular Dynamics Study on Ion Diffusion in LiFePO4 Olivine Materials

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• 作者：Peixin Zhang ; Yanpeng Wu ; Dongyun Zhang ; Qiming Xu ; Jianhong Liu ; Xiangzhong Ren ; Zhongkuan Luo ; Mingliang Wang ; Weiliang Hong
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：June 19, 2008
• 年：2008
• 卷：112
• 期：24
• 页码：5406 - 5410
• 全文大小：703K
• 年卷期：v.112,no.24(June 19, 2008)
• ISSN：1520-5215

文摘

Molecular dynamics (MD) simulations have been employed to investigate the ionic diffusion and the structure of LiFePO₄ cathode material. The results correspond well with the published experimental observations. The simulation results indicated that the diffusion of lithium ions was thermally activated and more significant than those of other ions. Compared with other cathode materials, the shifts of ions were less significant in LiFePO₄. This suggested that LiFePO₄ was more thermally stable. The snapshots of the positions of lithium atoms over a range of the steps provided a microscopic picture and the picture showed the lithium ions migrated through one-dimension channels.