Mesoscale Phase-Field Modeling of Charge Transport in Nanocomposite Electrodes for Lithium-Ion Batteries

Abstract

A phase-field model is developed to investigate the influence of microstructure, thermodynamic and kinetic properties, and charging conditions on charged particle transport in nanocomposite electrodes. Two sets of field variables are used to describe the microstructure. One is comprised of the order parameters describing size, orientation, and spatial distributions of nanoparticles, and the other is comprised of the concentrations of mobile species. A porous nanoparticle microstructure filled with electrolyte is taken as a model system to test the phase-field model. Inhomogeneous and anisotropic dielectric constants and mobilities of charged particles, and stresses associated with lattice deformation due to Li-ion insertion/extraction, are considered in the model. Iteration methods are used to find the elastic and electric fields in an elastically and electrically inhomogeneous medium. The results demonstrate that the model is capable of predicting charge separation associated with the formation of a double layer at the electrochemical interface between solid and electrolyte, and the effect of microstructure, inhomogeneous and anisotropic thermodynamic and kinetic properties, charge rates, and stresses on voltage versus current density and capacity during charging and discharging.

Diffuse-Interface Modeling and Multiscale-Relay Simulation of Metal Oxidation Kinetics—With Revisit on Wagner’s Theory

“…The diffuse-interface method (also known as phase-field method) has demonstrated a powerful capability in simulating multiphysical processes of materials with complex moving boundaries and/or evolving microstructures. − In a recent work, a phase-field model was proposed to simulate the dual-oxidant oxidation kinetics without explicitly considering the charge interaction . In this work, the thermal growth of an oxide film is modeled via the diffuse-interface method.…”

Multiphysics Simulations of Lithiation-Induced Stress in Li1+xTi2O4 Electrode Particles

“…Similarly, Kao et al found via experiment and phase field modeling that the phase transition pathway depends on the overpotential in the lithium ion phosphate battery. Furthermore, lithium intercalation into nanometer-sized electrode particles, charge transport in TiO 2 , and large mechanical stress due to phase segregation in Li x Mn 2 O 4 have also been modeled using the phase field method.…”

Investigation of the Holding Capability of the Dielectrophoretic Gate and Sorter System for Biodetection

“…The 3D electric field was solved, and the DEP force was calculated by using the commercial software CFD-ACE + (ESI-CFD, Inc.). As an advanced technology, electric and electromagnetic simulation has been widely used in different research fields [30][31][32]. Figure 2(a) shows the 3D distribution of the z-component DEP force with the parameters α = 3, β = 0.5, and d1 = h = 40 µm.…”