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Modeling of Li diffusion in nanocrystalline Li-Si anode material

Abstract

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 electronic structure, solute concentration, grain size and temperature was described for the nanocrystalline Li-Si system. In contrast to conventional polycrystalline materials in which the activation barrier for Li diffusion decreases with the increase of concentration before amorphization, there exists a coordination effect of solute concentration and grain size on Li diffusion in nanocrystalline materials. A maximum diffusion coefficient can be obtained in the nanocrystalline Li-Si by combination of concentration and grain size, which is increased by two orders of magnitude from that in the coarse-grained counterpart. The present work advanced understanding of Li diffusion mechanisms during lithiation/delithiation of LIBs, and may facilitate the development of nanocrystalline anode materials.

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Publication details

The article was received on 26 Aug 2017, accepted on 06 Feb 2018 and first published on 09 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP05836E
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Modeling of Li diffusion in nanocrystalline Li-Si anode material

    F. Tang, X. Song, C. Hou, X. Liu, H. Wang and Z. Nie, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP05836E

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