Phase-field modeling of solute precipitation and dissolution

Area of Science:

• Materials Science
• Chemical Engineering
• Computational Physics

Background:

• Modeling liquid-solid interfaces is crucial for understanding precipitation and dissolution processes.
• Existing models often face challenges in accurately representing the discontinuous nature of solute concentration at interfaces.

Purpose of the Study:

• To present a phase-field approach for simulating liquid-solid interface dynamics driven by precipitation/dissolution.
• To validate the phase-field model against analytical solutions and demonstrate its convergence to sharp-interface limits.

Main Methods:

• Phase-field simulations were performed using first-order reaction kinetics for dissolution/precipitation.
• Sharp-interface asymptotic analysis was adapted from solidification models to analyze precipitation/dissolution.
• The mathematical model was validated using a one-dimensional precipitation/dissolution problem with a known analytical solution.

Main Results:

• The phase-field model successfully simulates interface evolution during precipitation and dissolution.
• The study demonstrates that the phase-field equations converge to the correct sharp-interface limit for these processes.
• Validation against the analytical solution confirmed the model's accuracy.

Conclusions:

• The developed phase-field approach provides a robust framework for studying precipitation and dissolution dynamics.
• This method accurately captures the discontinuous solute concentration at solid-liquid interfaces.
• The validated model can be applied to complex interfacial phenomena in materials science and engineering.