Simulating dendrite formation on Lithium metal anode

SARAVIA, PAULA V.; PEÑARANDA, GUADALUPE; CALDERÓN, C. ANDREA; LEIVA, EZEQUIEL P. M.; PAZ, S. ALEXIS

Simposio; VIII Symposium on Hydrogen, Fuel Cells and Advanced Batteries; 2022

We developed a Molecular Dynamics model to simulate dendrite growth on a planar Li metal anode. We correlate more dendrite formation with an increase in the electrodeposition probability p value, which is related to the applied cell overpotential, like in previous results. We analyzed the physical meaning of the simulated particle reservoir and its position as the distance from the electrode surface.With the definition of a density control volume in the electrolyte, we demonstrate that any reservoir defined within a fixed distance to the electrode will eventually influence the dendrite formation in the system. The reservoir position should be considered as a relevant parameter of the simulation, that will be associated with the SEI thickness in real systems. We have analyzed the impact of this variable in the dendrite formation process.Rather than being only a modelling trick to keep the system in a grand canonical ensemble, we found that the reservoir position plays a crucial role in the dendrite growth and can be related to the position of the SEI-electrolyte interface in the real system.