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• W3215677938 startingPage "115004" @default.
• W3215677938 abstract "Abstract We study the Li diffusion in Li x V 2 O 5 ( <?CDATA $0 lt x leqslant 1$?> <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML overflow=scroll> <mml:mrow> <mml:mn>0</mml:mn> <mml:mtext> <</mml:mtext> <mml:mi>x</mml:mi> <mml:mo>⩽</mml:mo> <mml:mn>1</mml:mn> </mml:mrow> </mml:math> )—a potential cathode material for Lithium ion batteries. Different diffusion pathways in this material with dependence on the Li ion concentration are investigated by applying first-principles calculations. The results are used to obtain the corresponding diffusion coefficients by employing two complementary methodologies: Kinetic Monte Carlo (KMC) simulations and a statistical thermodynamics approach. The KMC simulations for two different crystal planes give new evidence that the diffusion occurs mainly along the [010] direction, while the corresponding diffusion coefficients show a temperature dependence obeying Arrhenius’ Law. The necessity of the consideration of concentration-dependent barrier heights in the KMC simulations are demonstrated by looking at the significant changes of the concentration-dependence of the diffusion coefficients. The simulated diffusion coefficients of the combined approach show a good quantitative agreement with experimental data reported previously." @default.
• W3215677938 created "2021-12-06" @default.
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• W3215677938 date "2021-12-15" @default.
• W3215677938 modified "2023-09-26" @default.
• W3215677938 title "Study on Li ion diffusion in Li_xV₂O₅ using first principle calculations and kinetic Monte Carlo simulations" @default.
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• W3215677938 doi "https://doi.org/10.1088/1361-6463/ac3f0f" @default.
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