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Title: Experimental Visualization of Interstitialcy Diffusion of Li Ion in β-Li₂TiO₃
Authors: Mukai, Keisuke
Yashima, Masatomo
Hibino, Keisuke
Terai, Takayuki
Author's alias: 向井, 啓祐
Keywords: lithium-ion battery
nuclear fusion
diffusion mechanism
neutron diffraction
DFT calculations
Issue Date: 26-Aug-2019
Publisher: American Chemical Society (ACS)
Journal title: ACS Applied Energy Materials
Volume: 2
Issue: 8
Start page: 5481
End page: 5489
Abstract: Monoclinic lithium metatitanate, β-Li₂TiO₃, is a member of the Li₂TiO₃ (M = Ti, Mn, Sn, Ru, and/or Ir) series and an important cation conductor for various energy applications such as Li-ion batteries and nuclear fusion reactors. Comprehensive knowledge of the crystal structure is vital to understand the Li-ion diffusion mechanism, and several possibilities were proposed previously. However, the exact crystal structure and Li-ion diffusion paths of β-Li₂TiO₃ are still unclear. Here, the results of a neutron diffraction study of high-purity ⁷Li-enriched β-Li₂TiO₃ are reported. The occupancy factor 0.033(3) and the atomic coordinates of the interstitial Li ion in the Li–O layer are successfully refined by Rietveld analysis of the time-of-flight neutron diffraction data. The three-dimensional network of Li-ion diffusion pathways is visualized by a combined technique of high-temperature neutron-diffraction and maximum-entropy methods. An interstitialcy diffusion mechanism, in which a lithium ion migrates through both the interstitial tetrahedral and lattice octahedral sites, is proposed for the Li₂TiO₃ series.
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in 'ACS Applied Energy Materials', copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acsaem.9b00639.
The full-text file will be made open to the public on 18 July 2020 in accordance with publisher's 'Terms and Conditions for Self-Archiving'.
This is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。
URI: http://hdl.handle.net/2433/243875
DOI(Published Version): 10.1021/acsaem.9b00639
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