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Advanced Materials

First-Principles Calculations of Lithium-Ion Migration at a Coherent Grain Boundary in a Cathode Material, LiCoO2

Authors

  • Hiroki Moriwake,

    Corresponding author
    1. Nanostructures Research Laboratory, Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya, 456-8587, Japan
    • Nanostructures Research Laboratory, Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya, 456-8587, Japan.
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  • Akihide Kuwabara,

    1. Nanostructures Research Laboratory, Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya, 456-8587, Japan
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  • Craig A. J. Fisher,

    1. Nanostructures Research Laboratory, Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya, 456-8587, Japan
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  • Rong Huang,

    1. Nanostructures Research Laboratory, Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya, 456-8587, Japan
    2. Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai 200062, China
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  • Taro Hitosugi,

    1. WPI Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai 980-8577, Japan
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  • Yumi H. Ikuhara,

    1. Nanostructures Research Laboratory, Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya, 456-8587, Japan
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  • Hideki Oki,

    1. Toyota Motor Corporation, Susono, Shizuoka, 410-1193, Japan
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  • Yuichi Ikuhara

    1. Nanostructures Research Laboratory, Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya, 456-8587, Japan
    2. WPI Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai 980-8577, Japan
    3. Institute of Engineering Innovation, The University of Tokyo, Bunkyo, Tokyo, 113-8656, Japan
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Abstract

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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