jp8b06275_si_001.pdf (3.12 MB)
Molecular Dynamics Studies on the Lithium Ion Conduction Behaviors Depending on Tilted Grain Boundaries with Various Symmetries in Garnet-Type Li7La3Zr2O12
journal contribution
posted on 2018-08-23, 00:00 authored by Hiromasa Shiiba, Nobuyuki Zettsu, Miho Yamashita, Hitoshi Onodera, Randy Jalem, Masanobu Nakayama, Katsuya TeshimaGrain
boundary (GB) structure is a critical parameter that significantly
affects the macroscopic properties of materials; however, the evaluation
of GB characteristics by modern analytical methods remains an extremely
challenging task. In this work, Li+ conductivity degradation
at the GBs of cubic Li7La3Zr2O12 (LLZO) with a garnet framework (which represents the most
promising candidate material for solid electrolytes utilized in all-solid-state
batteries) has been investigated by various molecular dynamics approaches
combined with newly developed analytical techniques. It was found
that the transboundary diffusion of Li ions was generally slower than
their diffusion in the bulk regardless of the GB symmetry; however,
this effect strongly depended on the concentration of Li-deficient
sites (trapping Li vacancies) in the GB layer. Furthermore, the compactness
and density of the combined GB regions represent the key parameters
affecting the overall Li+ conductivity of polycrystalline
LLZO films.
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candidate materialLithium Ion Conduction Behaviorsall-solid-state batteriesTilted Grain BoundariesMolecular Dynamics StudiesGB characteristicsGB regionsGB symmetryGB layerLi ionsGarnet-Type Li 7 La 3 Zr 2 O 12 Grain boundaryconductivity degradationLi 7 La 3 Zr 2 O 12dynamics approachesLi-deficient sitesVarious SymmetriesLLZO filmsLi vacanciestransboundary diffusiongarnet frameworkmacroscopic properties
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