title: Molecular dynamics study on ion diffusion in LiFePO4 olivine materials.
abstract: Molecular dynamics (MD) simulations have been employed to investigate the ionic diffusion and the structure of LiFePO 4 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 LiFePO 4. This suggested that LiFePO 4 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.
authors.affiliation: School of Chemistry and Chemical Engineering, Shenzhen University, Shenzhen 518060, P.R. China. pxzhang96@yahoo.com
authors.forename: Peixin
authors.initials: P
authors.lastname: Zhang
authors.forename: Yanpeng
authors.initials: Y
authors.lastname: Wu
authors.forename: Dongyun
authors.initials: D
authors.lastname: Zhang
authors.forename: Qiming
authors.initials: Q
authors.lastname: Xu
authors.forename: Jianhong
authors.initials: J
authors.lastname: Liu
authors.forename: Xiangzhong
authors.initials: X
authors.lastname: Ren
authors.forename: Zhongkuan
authors.initials: Z
authors.lastname: Luo
authors.forename: Mingliang
authors.initials: M
authors.lastname: Wang
authors.forename: Weiliang
authors.initials: W
authors.lastname: Hong