Interfacial Reactions in the Li/Si diffusion couples: Origin of Anisotropic Lithiation of Crystalline Si in Li-Si batteries

Scientific Reports
Yong-Seok ChoiJae-Chul Lee

Abstract

As opposed to the common understanding that diffusion into a cubic-structured single crystal is independent of its crystalline orientation, the diffusion of Li to crystalline Si (c-Si) is anisotropic, which acts as the major cause for the fracture of Si anodes in Li-ion batteries. Here, by conducting comprehensive/multi-scale simulation studies based on molecular dynamics and density functional theory, we elucidate how and why Li diffusion in c-Si is anisotropic. We found that Li ions diffuse to c-Si by following a particular atomic-scale space corresponding to the lowest value of the valence orbital in c-Si, causing Li ions to take a tortuous diffusion pathway. The degree of the tortuosity of the pathway differs depending on the crystallographic orientation of Si, and it acts as the major cause for anisotropic lithiation. We also develop a structural parameter that can quantitatively evaluate the orientation dependency of the lithiation of c-Si.

References

Jan 15, 1991·Physical Review. B, Condensed Matter·N Troullier, J L Martins
May 5, 2005·Proceedings of the National Academy of Sciences of the United States of America·Richard A Friesner
Jul 21, 2006·The Journal of Physical Chemistry. B·Hiroto Tachikawa, Akira Shimizu
Mar 17, 2010·Nature Materials·A MagasinskiG Yushin
Jun 29, 2011·Nano Letters·Xiao Hua LiuJian Yu Huang
Mar 1, 2012·Proceedings of the National Academy of Sciences of the United States of America·Seok Woo LeeYi Cui
Oct 9, 2012·Nature Nanotechnology·Xiao Hua LiuJian Yu Huang
Nov 8, 2016·Physical Chemistry Chemical Physics : PCCP·Hyun JungSang Soo Han

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Citations

Dec 13, 2017·ACS Applied Materials & Interfaces·Yong-Seok ChoiJae-Chul Lee
Nov 2, 2018·ACS Applied Materials & Interfaces·Young-Woon ByeonJae-Chul Lee

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