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Hiroki Moriwake, Akihide Kuwabara, Craig A. J. Fisher, Rong Huang, Taro Hitosugi, Yumi H. Ikuhara, Hideki Oki and Yuichi Ikuhara First-Principles Calculations of Lithium-Ion Migration at a Coherent Grain Boundary in a Cathode Material, LiCoO2 Advanced Materials 25

Version of Record online: 2 NOV 2012 | DOI: 10.1002/adma.201202805

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Results of theoretical calculations are reported, examining the effect of a coherent twin boundary on the electrical properties of LiCoO2. This study suggests that internal interfaces in LiCoO2 strongly affect the battery voltage, battery capacity, and power density of this material, which is of particular concern if it is used in all-solid-state Li-ion batteries.

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