Diffusion of Lithium in Bulk Amorphous Silicon: A Theoretical Study
By G. Tritsaris, K. Zhao, O. Okeke, Efthimios Kaxiras. 2012
177 citations recorded by the source corpus.
The rate performance of lithium-ion secondary batteries depends critically on the kinetic transport of Li within the anode material. Here we use first-principles theoretical calculations to study the diffusion of Li in the low-concentration limit, using model electrodes of crystalline and four-fold coordinated bulk amorphous silicon. We identify Li diffusion pathways that have relatively low energy barriers ( 1 nm) distances depends on the atomic-scale features of the silicon host. We find that both the energy barriers for diffusion and the topology of the atomic structure control the diffusion. We estimate the diffusion rate in amorphous Si anode to be comparable to the rate in crystalline Si anodes. These findings shed light on the wide range of reported experimental results for Li diffusion in Si anodes.
Subfields: Automotive Engineering, Electrical and Electronic Engineering
View Paper: https://www.semanticscholar.org/paper/30b1556aa87ccbaf0c33836ba7a247143b1786d8
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In Automotive Engineering
In Electrical and Electronic Engineering
- A. Bower
- Pradeep R. Guduru
- V. Sethuraman
- Siva P. V. Nadimpalli
- Giovanna Bucci
- L. Anand
- Sulin Zhang
- Elisha Rejovitzky
Citations in the corpus
- Measurement and modeling of the mechanical and electrochemical response of amorphous Si thin film electrodes during cyclic lithiation (2013, background): “Atomic-scale models report values of Li diffusivity of order of 12 2 1 10 cm s − − for a-Si models [28].”