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

Moriwake H; Kuwabara A; Fisher CAJ; Huang R; Hitosugi T; Ikuhara YH; Oki H; Ikuhara Y

Advanced Materials, Vol.25, No.4, 618-622, 2013

DOI10.1002/adma.201202805 Export Citation

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

Moriwake H, Kuwabara A, Fisher CAJ, Huang R, Hitosugi T, Ikuhara YH, Oki H, Ikuhara Y

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.

Keywords:lithium-ion batteries;lithium cobaltite;scanning transmission electron microscopy;twin boundaries;first-principles calculations