Parametric links among Monte Carlo, phase-field, and sharp-interface models of interfacial motion

Area of Science:

• Computational Materials Science
• Thermodynamics
• Statistical Mechanics

Background:

• Mesoscale simulation methods like phase-field, sharp-interface, and Monte Carlo are crucial for materials science.
• Establishing parametric links between these methods is essential for model validation and cross-comparison.

Purpose of the Study:

• To establish parametric relationships among phase-field, sharp-interface, and Monte Carlo simulation methods.
• To enable accurate comparison and transferability of results between different mesoscale simulation paradigms.

Main Methods:

• Utilized a 2D square lattice 1/2 Ising model for Monte Carlo simulations with known interfacial free energy.
• Calibrated Monte Carlo mobility using Glauber kinetics as a function of temperature.
• Employed asymptotic analysis to relate phase-field and sharp-interface parameters, subsequently linking them to Monte Carlo parameters.

Main Results:

• Developed parametric links between phase-field, sharp-interface, and Monte Carlo simulation methods.
• Validated these links through simulations incorporating bulk driving forces.
• Quantified the accuracy domain of the derived parametric relationships via error analysis.

Conclusions:

• The established parametric links provide a robust framework for inter-method validation in mesoscale simulations.
• Accurate parameterization enhances the predictive power and reliability of computational materials science models.
• This work facilitates the integration of diverse simulation techniques for comprehensive materials behavior analysis.