Unravelling Ultraslow Lithium-Ion Diffusion in γ‑LiAlO2: Experiments with Tracers, Neutrons, and Charge Carriers
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Posted on 2017-01-08 - 14:14
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.
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Wiedemann, Dennis; Nakhal, Suliman; Rahn, Johanna; Witt, Elena; Islam, Mazharul M.; Zander, Stefan; et al. (2016). Unravelling Ultraslow Lithium-Ion Diffusion in γ‑LiAlO2: Experiments with Tracers, Neutrons, and Charge Carriers. ACS Publications. Collection. https://doi.org/10.1021/acs.chemmater.5b04608