First-principles calculations of lithium-ion migration at a coherent grain boundary in a cathode material, LiCoO2

Hiroki Moriwake; Akihide Kuwabara; Craig A.J. Fisher; Rong Huang; Taro Hitosugi; Yumi H. Ikuhara; Hideki Oki; Yuichi Ikuhara

doi:10.1002/adma.201202805

First-principles calculations of lithium-ion migration at a coherent grain boundary in a cathode material, LiCoO₂

Hiroki Moriwake^*, Akihide Kuwabara, Craig A.J. Fisher, Rong Huang, Taro Hitosugi, Yumi H. Ikuhara, Hideki Oki, Yuichi Ikuhara

^*Corresponding author for this work

School of Physics and Electronic Science

Research output: Contribution to journal › Article › peer-review

166 Scopus citations

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.

Original language	English
Pages (from-to)	618-622
Number of pages	5
Journal	Advanced Materials
Volume	25
Issue number	4
DOIs	https://doi.org/10.1002/adma.201202805
State	Published - 25 Jan 2013

Keywords

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

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This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1002/adma.201202805

Cite this

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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.",

keywords = "first-principles calculations, lithium cobaltite, lithium-ion batteries, scanning transmission electron microscopy, twin boundaries",

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AU - Moriwake, Hiroki

AU - Kuwabara, Akihide

AU - Fisher, Craig A.J.

AU - Huang, Rong

AU - Hitosugi, Taro

AU - Ikuhara, Yumi H.

AU - Oki, Hideki

AU - Ikuhara, Yuichi

PY - 2013/1/25

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N2 - 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.

AB - 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.

KW - first-principles calculations

KW - lithium cobaltite

KW - lithium-ion batteries

KW - scanning transmission electron microscopy

KW - twin boundaries

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