Protocol for phase-field simulations of lithium dendrite growth with MOOSE framework

Area of Science:

• Computational materials science
• Electrochemical engineering
• Materials modeling

Background:

• Lithium metal batteries are crucial for next-generation energy storage.
• Dendrite formation during lithium electrodeposition poses a significant safety risk.
• Understanding the physics and kinetics of dendrite growth is essential for battery development.

Purpose of the Study:

• To provide a detailed protocol for phase-field simulation of lithium metal electrodeposition.
• To outline the numerical solution of phase-field equations using the MOOSE framework.
• To enable the investigation of key physical characteristics influencing dendrite formation.

Main Methods:

• Numerical solution of phase-field equations.
• Utilizing the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework.
• Spatiotemporal analysis of phase-field, ion concentration, overpotential, and driving force.

Main Results:

• The protocol allows for obtaining the spatiotemporal distribution of critical electrochemical variables.
• Simulation results can reveal underlying physics and kinetics of lithium dendrite growth.
• The approach facilitates the identification of design principles for dendrite suppression.

Conclusions:

• Phase-field simulation offers a powerful computational approach to study lithium electrodeposition.
• This protocol provides a framework for detailed analysis of dendrite formation mechanisms.
• The findings can guide the development of safer and more efficient lithium metal batteries.