Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session J45: Emerging Trends in Molecular Dynamics Simulations and Machine Learning I
2:30 PM–5:30 PM,
Tuesday, March 3, 2020
Sponsoring Units: DCOMP GDS DSOFT DPOLY
Chair: Priya Vashishta, University of Southern California
Abstract: J45.00008 : Study of the microstructure of amorphous silicon and its effect on Li transportation with neural network potential*
View Presentation Abstract
The structure and property of the experimental a-Si sample are significantly affected by the experimental fabrication method. In this work, the NN potential was used to generate a series of atomic structures of a-Si with different degrees of disorder. By systematically comparing various structural and vibrational properties with experiments, we can determine the corresponding theoretical model for experimental samples prepared with a certain method.
The kinetics of Li diffusion in a-Si is one of the most important issues for its performance as the anode of lithium-ion battery. The effect of structural order on Li diffusion behavior is investigated with NN potential. We found that Li transportation needs higher activation energy in the highly disordered a-Si matrix. The result can be explained with the “trap” mechanism.
 W. Li and Y. Ando, J. Chem. Phys. 151, 114101 (2019).
*Our works presented in this talk were supported by a project (No. P16010) commissioned by the New Energy and Industrial Technology Development Organization (NEDO).
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