Modeling of Li diffusion in nanocrystalline Li-Si anode material

To quantify the Li diffusion behavior in nanocrystalline anode materials for lithium-ion batteries (LIBs), a hybrid model of the first principles calculation and diffusion kinetics was developed. The dependence of the Li diffusion on the electronic structure, solute concentration, grain size and tem...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2018, Vol.2 (1), p.7132-7139
Hauptverfasser:	Tang, F. W, Song, X. Y, Hou, C, Liu, X. M, Wang, H. B, Nie, Z. R
Format:	Artikel
Sprache:	eng
Schlagworte:	Amorphization Anodes Coarsening Diffusion barriers Diffusion coefficient Electrode materials Electronic structure First principles Grain size Lithium-ion batteries Nanocrystals Rechargeable batteries
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