|About this Abstract
||7th World Congress on Integrated Computational Materials Engineering (ICME 2023)
||A Quantitative Phase Field Tool for Lithium-metal Battery Design
||Jin Zhang, Alexander F. Chadwick, Peter W. Voorhees
|On-Site Speaker (Planned)
Dendrite formation remains a critical safety issue for the success of next-generation lithium-metal-anode batteries. Quantitative computational tools can enable the design of new materials and structures to suppress dendrites. We employ a fully variational and thermodynamically-consistent phase field model to quantitatively model dendrite growth on lithium metal anodes during charging. The model can consider general nonlinear reaction kinetics and correctly captures the capillary effects. We use materials parameters calculated from first-principles simulations, including the temperature-dependent anisotropic interfacial energy and the temperature- and concentration-dependent diffusivity. Moreover, we developed a method to increase the computational grid spacing and time step by two to three orders of magnitude to enable efficient and quantitative simulations with realistic system properties. We study the effects of various factors such as applied voltage and current, nucleation density, and electrode structure and propose strategies to suppress dendrite formation.