Electrochemical Modeling Applied to Intercalation Phenomena Using Lattice Kinetic Monte Carlo Simulations:...

Area of Science:

• Computational Materials Science
• Electrochemistry
• Battery Technology

Background:

• Intercalation materials are crucial for alkali-ion batteries.
• Constant-current chrono-potentiometric measurements are standard in R&D.
• Bridging continuum and atomistic scales is essential for battery simulation.

Purpose of the Study:

• To develop a novel kinetic Monte Carlo (kMC) algorithm for simulating galvanostatic conditions.
• To apply atomistic simulations to study intercalation materials in alkali-ion batteries.
• To link electrochemical theory with discrete simulation events.

Main Methods:

• Utilized the lattice-gas model for intercalation material theory.
• Developed and explained a novel galvanostatic kMC algorithm.
• Performed validation tests on the proposed kMC algorithm.

Main Results:

• Demonstrated the applicability of kMC simulations for galvanostatic battery studies.
• Provided a detailed explanation of the novel galvanostatic kMC algorithm.
• Validated the simulation framework through rigorous testing.

Conclusions:

• The proposed kMC framework enables atomistic simulations of intercalation materials under galvanostatic conditions.
• This approach extends the applicability of simulations beyond the continuum scale.
• The work serves as a foundation for future kMC implementations in battery research.