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Modeling and simulation of chemo-mechanical behavior in electrochemical cells

Taghikhani, Kasra
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Advisor
Berger, John R.
Kee, R. J.
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Date
Date Issued
2021
Date Submitted
Keywords
anisotropic materials
 chemo-mechanical behavior
 electrochemical cells
 finite element analysis
 Li-ion batteries
 proton conducting ceramics
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2021 - Mines Theses & Dissertations
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https://hdl.handle.net/11124/14253
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Abstract
This thesis develops continuum models that predict transient and coupled multiphysics responses of various electrochemical cell components during operation. The general framework and fundamental governing equations developed in this work are applicable to different electrochemical cells such as Li ion batteries, fuel cells, electrolyzes, and even solid-state batteries that are not modeled in this work. The models simulate transport mechanisms and mechanical responses by coupling local stress gradients and chemical flux. The developed models also incorporate the effect of anisotropy in the structure of battery electrodes. Results include local species concentrations, deformations, and stress predictions. The study also considers possible damage to the electrode structure and solid-electrolyte interface (SEI) stability due to anisotropic deformations and high stress. The electrochemical performance of cell components is evaluated for a variety of conditions including imposed current densities, particle sizes, and changing material properties. The thesis is generally formatted to (1) report an extended Nernst--Planck computational study that couples charged-defect transport and stress in a tubular electrochemical cell with a ceramic proton-conducting membrane, (2) present a continuum study that predicts mechanical response of polycrystalline graphite anode particles during charging of a Li-ion battery. This model is particularly concerned with the extreme anisotropy associated with the graphite crystal structure, and (3) model and simulate the performance of a single NMC811 cathode secondary particle. In this work, weak Van der Waals bonding between primary particles is modeled empirically using a spring analogy. The spring methodology enables local primary-particle separations (disintegration) and subsequent reattachments.
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