|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Meso/Macroscale Simulations
||A Chemo-mechanical Phase-field Model for Phase Separation of a Li-ion Battery Electrode Particle to Study Influence of Surface Irregularities during Intercalation
||Jaykumar Santoki, Daniel Schneider, Marc Kamlah, Britta Nestler
|On-Site Speaker (Planned)
Lithium is a promising choice for batteries as it is the third lightest element and smallest ionic metal. The electrodes host Li-ions in the lithium-ion battery during intercalation. A smoothed boundary phase-field model is developed to couple mechanical stresses with the Cahn-Hilliard equation. The model works on the principle to minimize the combined chemo-mechanical free energy functional. Under certain conditions, phase separation is energetically more favorable to the homogeneous states during intercalation. We apply the phase-field model to predict the intercalation pathways for investigating the characteristics of homogeneous distribution, nucleation, and spinodal decomposition. We consider the mesoscopic effect of curvature on a particle surface with an irregular shape. In the vicinity of the sharp bend inside the particle, we find more sites available that are accountable for the applied flux, compared to the lithium hosting sites. As a consequence, Li-ions build up followed by phase separation at high curvature regions.
||Planned: Supplemental Proceedings volume