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• W2040365234 startingPage "6084" @default.
• W2040365234 abstract "Lithium ion dynamics in Li4+xTi5O12 spinel are investigated from first principles calculations. The diffusion pathways are optimized and the energy barriers of lithium migration under four types of dilute defect extremes: Li4+δTi5O12, Li4−δTi5O12, Li7+δTi5O12 and Li7−δTi5O12 (δ ≪ 1) are calculated with the nudged elastic band method. Results show that lithium diffusion in the charged state (energy barriers are 1.0 and 0.7 eV for interstitial Li and Li vacancy diffusion, respectively) is much slower than in the discharged state (energy barriers are 0.13 and 0.35 eV for interstitial Li and Li vacancy diffusion, respectively). The diffusion coefficients are evaluated based on lattice gas model and hopping mechanism. The obtained results are compared with available experimental data within a two-phase co-existence framework." @default.
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• W2040365234 date "2011-07-01" @default.
• W2040365234 modified "2023-09-26" @default.
• W2040365234 title "Lithium ion diffusion in Li4+xTi5O12: From ab initio studies" @default.
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• W2040365234 doi "https://doi.org/10.1016/j.electacta.2011.04.077" @default.
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