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Main Title: Unravelling ultraslow lithium-ion diffusion in γ-LiAlO2
Subtitle: experiments with tracers, neutrons, and charge carriers
Author(s): Wiedemann, Dennis
Nakhal, Suliman
Rahn, Johanna
Witt, Elena
Islam, Mazharul M.
Zander, Stefan
Heitjans, Paul
Schmidt, Harald
Bredow, Thomas
Wilkening, Martin
Lerch, Martin
Type: Article
Language Code: en
Abstract: Lithium aluminum oxide (γ-LiAlO2) has been discussed and used for various applications, e.g., as electrode coating, membrane, or tritium breeder material. Although lithium-ion diffusion in this solid is essential for these purposes, it is still not sufficiently understood on the microscopic scale. Herein, we not only summarize and assess the available studies on diffusion in different crystalline forms of γ-LiAlO2, but also complement them with tracer-diffusion experiments on (001)- and conductivity spectroscopy on (100)-oriented single crystals, yielding activation energies of 1.20(5) and 1.12(1) eV, respectively. Scrutinous crystal-chemical considerations, Voronoi–Dirichlet partitioning, and Hirshfeld surface analysis are employed to identify possible diffusion pathways. The one-particle potential, as derived from high-temperature powder neutron diffraction data presented as well, reveals the major path to be strongly curved and to run between adjacent lithium positions with a migration barrier of 0.72(5) eV. This finding is substantiated by comparison with recently published computational results. For the first time, a complete model for lithium-ion diffusion in γ-LiAlO2, consistent with all available data, is presented.
Issue Date: 2016
Date Available: 17-Jan-2017
DDC Class: 540 Chemie und zugeordnete Wissenschaften
Subject(s): LiAlO2 single-crystals
powder diffraction
cathode material
Sponsor/Funder: DFG, FOR 1277, Mobilität von Lithiumionen in Festkörpern (molife)
Journal Title: Chemistry of materials
Publisher: American Chemical Society
Publisher Place: Washington, DC
Volume: 28
Issue: 3
Publisher DOI: 10.1021/acs.chemmater.5b04608
Page Start: 915
Page End: 924
EISSN: 1520-5002
ISSN: 0897-4756
Appears in Collections:FG Anorganische Chemie - Festkörper- und Materialchemie » Publications

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