Molecular Dynamics Studies on the Lithium Ion Conduction
Behaviors Depending on Tilted Grain Boundaries with Various Symmetries
in Garnet-Type Li7La3Zr2O12
Version 2 2018-09-14, 12:52
Version 1 2018-09-14, 12:49
Posted on 2018-09-14 - 12:52
Grain
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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Shiiba, Hiromasa; Zettsu, Nobuyuki; Yamashita, Miho; Onodera, Hitoshi; Jalem, Randy; Nakayama, Masanobu; et al. (2018). Molecular Dynamics Studies on the Lithium Ion Conduction
Behaviors Depending on Tilted Grain Boundaries with Various Symmetries
in Garnet-Type Li7La3Zr2O12. ACS Publications. Collection. https://doi.org/10.1021/acs.jpcc.8b06275
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AUTHORS (7)
HS
Hiromasa Shiiba
NZ
Nobuyuki Zettsu
MY
Miho Yamashita
HO
Hitoshi Onodera
RJ
Randy Jalem
MN
Masanobu Nakayama
KT
Katsuya Teshima
KEYWORDS
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