Phase Separation Dynamics in Isotropic Ion-Intercalation Particles

Lithium-ion batteries exhibit complex nonlinear dynamics, resulting from diffusion and phase transformations coupled to ion intercalation reactions. Using the recently developed Cahn-Hilliard reaction (CHR) theory, we investigate a simple mathematical model of ion intercalation in a spherical solid nanoparticle, which predicts transitions from solid-solution radial diffusion to two-phase shrinking-core dynamics. This general approach extends previous Li-ion battery models, which either neglect phase separation or postulate a spherical shrinking-core phase boundary, by predicting phase separation only under appropriate circumstances. The effect of the applied current is captured by generalized Butler-Volmer kinetics, formulated in terms of diffusional chemical potentials, and the model consistently links the evolving concentration profile to the battery voltage. We examine sources of charge/discharge asymmetry, such as asymmetric charge transfer and surface "wetting" by ions within the solid, which can lead to three distinct phase regions. In order to solve the fourth-order nonlinear CHR initial-boundary-value problem, a control-volume discretization is developed in spherical coordinates. The basic physics are illustrated by simulating many representative cases, including a simple model of the popular cathode material, lithium iron phosphate (neglecting crystal anisotropy and coherency strain). Analytical approximations are also derived for the voltage plateau as a function of the applied current

The dune-subgrid module and some applications

We present an extension module for the Dune system. This module, called dune-subgrid, allows to mark elements of another Dune hierarchical grid. The set of marked elements can then be accessed as a Dune grid in its own right. dune-subgrid is free software and is available for download (External Dune Modules: www.​dune-project.​org/​downloadext.​html). We describe the functionality and use of dune-subgrid, comment on its implementation, and give two example applications. First, we show how dune-subgrid can be used for micro-FE simulations of trabecular bone. Then we present an algorithm that allows to use exact residuals for the adaptive solution of the spatial problems of time-discretized evolution equations

Schnelle Löser für Partielle Differentialgleichungen

This workshop was well attended by 52 participants with broad geographic representation from 11 countries and 3 continents. It was a nice blend of researchers with various backgrounds

An adaptive finite element method based on Superconvergent Cluster Recovery for the Cahn-Hilliard equation

In this study, we construct an error estimate for a fully discrete finite element scheme that satisfies the criteria of unconditional energy stability, as suggested in [1]. Our theoretical findings, in more detail, demonstrate that this system has second-order accuracy in both space and time. Additionally, we offer a powerful space and time adaptable approach for solving the Cahn-Hilliard problem numerically based on the posterior error estimation. The major goal of this technique is to successfully lower the calculated cost by controlling the mesh size using a Superconvergent Cluster Recovery (SCR) approach in accordance with the error estimation. To demonstrate the effectiveness and stability of the suggested SCR-based algorithm, numerical results are provided