High-coincidence twin boundary in lithium battery material LiCoO 2

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

doi:10.1166/nnl.2012.1301

High-coincidence twin boundary in lithium battery material LiCoO ₂

Craig A.J. Fisher^*
, Rong Huang
, Taro Hitosugi
, Hiroki Moriwake
, Akihide Kuwabara
, 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

14 Scopus citations

Abstract

High-coincidence twin boundary observed by scanning transmission electron microscopy in a thin film of LiCoO ₂ and characterized using atomistic simulation techniques is reported. The boundary can be described in coincidence site lattice theory as a near-Σ2 (11̄104̄)/(44̄01̄) θ =180° twist boundary. Using a two-body potential model the grain boundary excess energy was calculated to be very low (0.09 Jm ^-2), indicating high stability. Together with the surface energy of a (11̄04̄) terminated crystal, this gives a work of cohesion of 1.75 Jm ^-2, also consistent with a strongly bound interface. Although the layered structure is not drastically perturbed within the vicinity of the symmetrical grain boundary, small changes in the d-spacing within 4 to 5 planes (~0.6 nm) of the interface are associated with large changes in the Li ion migration energies.

Original language	English
Pages (from-to)	165-168
Number of pages	4
Journal	Nanoscience and Nanotechnology Letters
Volume	4
Issue number	2
DOIs	https://doi.org/10.1166/nnl.2012.1301
State	Published - 2012

Keywords

Atomistic simulation
Lithium cobaltite
Lithium ion battery
Scanning transmission electron microscopy

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Access to Document

10.1166/nnl.2012.1301

Cite this

@article{0324d6b4800543398d1bc5b1e99e1309,

title = "High-coincidence twin boundary in lithium battery material LiCoO 2 ",

abstract = "High-coincidence twin boundary observed by scanning transmission electron microscopy in a thin film of LiCoO 2 and characterized using atomistic simulation techniques is reported. The boundary can be described in coincidence site lattice theory as a near-Σ2 (1{\=1}10{\=4})/(4{\=4}0{\=1}) θ =180° twist boundary. Using a two-body potential model the grain boundary excess energy was calculated to be very low (0.09 Jm -2), indicating high stability. Together with the surface energy of a (1{\=1}0{\=4}) terminated crystal, this gives a work of cohesion of 1.75 Jm -2, also consistent with a strongly bound interface. Although the layered structure is not drastically perturbed within the vicinity of the symmetrical grain boundary, small changes in the d-spacing within 4 to 5 planes (\textasciitilde{}0.6 nm) of the interface are associated with large changes in the Li ion migration energies.",

keywords = "Atomistic simulation, Lithium cobaltite, Lithium ion battery, Scanning transmission electron microscopy",

author = "Fisher, \{Craig A.J.\} and Rong Huang and Taro Hitosugi and Hiroki Moriwake and Akihide Kuwabara and Ikuhara, \{Yumi H.\} and Hideki Oki and Yuichi Ikuhara",

year = "2012",

doi = "10.1166/nnl.2012.1301",

language = "英语",

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journal = "Nanoscience and Nanotechnology Letters",

issn = "1941-4900",

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TY - JOUR

T1 - High-coincidence twin boundary in lithium battery material LiCoO 2

AU - Fisher, Craig A.J.

AU - Huang, Rong

AU - Hitosugi, Taro

AU - Moriwake, Hiroki

AU - Kuwabara, Akihide

AU - Ikuhara, Yumi H.

AU - Oki, Hideki

AU - Ikuhara, Yuichi

PY - 2012

Y1 - 2012

N2 - High-coincidence twin boundary observed by scanning transmission electron microscopy in a thin film of LiCoO 2 and characterized using atomistic simulation techniques is reported. The boundary can be described in coincidence site lattice theory as a near-Σ2 (11̄104̄)/(44̄01̄) θ =180° twist boundary. Using a two-body potential model the grain boundary excess energy was calculated to be very low (0.09 Jm -2), indicating high stability. Together with the surface energy of a (11̄04̄) terminated crystal, this gives a work of cohesion of 1.75 Jm -2, also consistent with a strongly bound interface. Although the layered structure is not drastically perturbed within the vicinity of the symmetrical grain boundary, small changes in the d-spacing within 4 to 5 planes (~0.6 nm) of the interface are associated with large changes in the Li ion migration energies.

AB - High-coincidence twin boundary observed by scanning transmission electron microscopy in a thin film of LiCoO 2 and characterized using atomistic simulation techniques is reported. The boundary can be described in coincidence site lattice theory as a near-Σ2 (11̄104̄)/(44̄01̄) θ =180° twist boundary. Using a two-body potential model the grain boundary excess energy was calculated to be very low (0.09 Jm -2), indicating high stability. Together with the surface energy of a (11̄04̄) terminated crystal, this gives a work of cohesion of 1.75 Jm -2, also consistent with a strongly bound interface. Although the layered structure is not drastically perturbed within the vicinity of the symmetrical grain boundary, small changes in the d-spacing within 4 to 5 planes (~0.6 nm) of the interface are associated with large changes in the Li ion migration energies.

KW - Atomistic simulation

KW - Lithium cobaltite

KW - Lithium ion battery

KW - Scanning transmission electron microscopy

UR - https://www.scopus.com/pages/publications/84862134301

U2 - 10.1166/nnl.2012.1301

DO - 10.1166/nnl.2012.1301

M3 - 文章

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SN - 1941-4900

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SP - 165

EP - 168

JO - Nanoscience and Nanotechnology Letters

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ER -