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• W972855970 abstract "Recently it was found that nanoporous β-Li3PS4 (Liu et al., 2013), has an ionic conductivity three orders of magnitude higher than the two known crystalline phases. The exciting discovery has raised the optimism that this material may be a suitable candidate as solid state electrolyte. Here the lithium transport mechanisms in nanoporous and the crystalline phases were investigated with first-principles molecular dynamics calculations. The theoretical results reproduced the experimental trend. In all three systems the lithium migrations are found to be the similar through site-to-site hopping rather than free diffusion. The presence of vacant Li sites combined with the large surface area may be one of the reasons for the fast ionic conductivity in the nanoporous phase." @default.
• W972855970 created "2016-06-24" @default.
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• W972855970 date "2015-09-01" @default.
• W972855970 modified "2023-10-05" @default.
• W972855970 title "First-principles molecular simulations of Li diffusion in solid electrolytes Li3PS4" @default.
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• W972855970 doi "https://doi.org/10.1016/j.commatsci.2015.05.022" @default.
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