In this study, a one-dimensional transport model is developed and analyzed to predict the inverse overpotential signature observed during lithium metal electrodeposition. This simple approach predicts inverse signatures stemming from the competing interplay between moving boundary rates and mass transfer limitations. The numerical scheme used for the present model simulations is presented in detail which has been further used to study the effect of design parameters on the prevalence and strength of inverse signatures. It was found that the proposed model and the analysis is more pertinent to thick lithium symmetric cells, commonly used for in-depth fundamental studies.
Electrochemical models at different scales and varying levels of complexity have been used in the literature to study the evolution of the anode surface in lithium metal batteries. This includes continuum, mesoscale (phase-field approaches), and multiscale models. In this paper, using a motivating example of a moving boundary model in one dimension, we show how battery models need proper formulation for mass conservation, especially when simulated over multiple charge and discharge cycles. The article concludes with some thoughts on mass conservation and proper formulation for multiscale models.
In this study, a numerical modeling framework is developed to model and predict the morphological evolution in lithium metal batteries. A two-dimensional moving boundary model is used to simulate the dendritic growth from a nucleated lithium metal protrusion at the surface of the negative electrode. Depending on the geometric, kinetic, and transport parameters, the growth rate and shape of the lithium seed varies and in turn, affects the cyclability and capacity loss of the battery. Compared to conventional approaches, the proposed approach enables simulation of 100 cycles of charge-discharge in less than 1 minute. This robust model and algorithm for predicting metal deposition and stripping in lithium metal batteries brings together the mesoscale and electrochemical models and can pave the path towards specifically tailored dendrite-free morphological evolution to make lithium metal anodes viable in commercial systems. .
Electrochemical models at different scales and varying levels of complexity have been used to study the evolution of the anode surface in lithium metal batteries. This includes continuum, mesoscale (phase-field approaches), and multiscale models. Thermodynamics-based equations have been used to study phase changes in lithium batteries using phase-field approaches. However, grid convergence studies and the effect of additional parameters needed to simulate these models are not well-documented in the literature. In this paper, using a motivating example of a moving boundary model in one- and two-dimensions, we show how one can formulate phase-field models, implement algorithms for the same and analyze the results. An open-access code with no restrictions is provided as well. The article concludes with some thoughts on the computational efficiency of phase-field models for simulating dendritic growth.
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