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MM: Fachverband Metall- und Materialphysik
MM 5: Materials in Energy Conversion: Mechanical Properties and Solid State Batteries
MM 5.1: Vortrag
Montag, 27. März 2023, 10:15–10:30, SCH A 215
Interplay between mechanics and electrochemistry in Li-Si anodes by atomistic simulation — •Daniel Mutter1, Manisha Poudel1,2, Daniel Pfalzgraf1, and Leonhard Mayrhofer1 — 1Fraunhofer IWM, 79108 Freiburg — 2Institute of Physics, University of Freiburg, 79104 Freiburg
Silicon is a promising anode material for Li-ion batteries due to its high capacity, which considerably exceeds that of commonly used graphite. Its direct applicability however is hampered by the huge volume change the material undergoes during loading and unloading with Li, concomitant with mechanical stresses arising in the microstructure. In this work, we provide a deeper understanding on the interplay of mechanics and electrochemistry by analyzing the effect of deformation on the electrochemical potential. Using atomistic first principles calculations, we studied crystalline as well as amorphous Li-Si phases with different Li concentrations. We present results of elastic moduli, and the change of voltage during charging and discharging cycles under various characteristic mechanical loading scenarios. The results are essential input for continuum models acting on the nanoparticle scale to correctly describe the microstructural evolution.