Grand-potential-based phase-field model for multiple phases, grains, and chemical components

Area of Science:

• Materials Science
• Computational Physics
• Chemical Engineering

Background:

• Phase-field modeling is crucial for simulating materials microstructure evolution.
• Existing models often face challenges in parameterization and computational cost.
• Accurate simulation of multi-component, multi-phase systems remains a significant challenge.

Purpose of the Study:

• To develop a novel grand-potential-based phase-field model.
• To simplify the modeling of interfacial energy and improve computational efficiency.
• To enable stable simulation of multi-phase systems and phase separation.

Main Methods:

• Derivation of a phase-field model from a grand-potential functional.
• Formulation of evolution equations in variational form.
• Analysis of interfacial energy contributions and phase stability.

Main Results:

• The grand-potential formulation simplifies interfacial energy calculations by excluding chemical energy contributions.
• Interface thickness can be decoupled from interfacial energy, allowing for increased thickness and improved computational efficiency.
• The model ensures stability of two-phase interfaces against the formation of additional phases.
• Demonstrated capability of the model to simulate phase separation under specific conditions.

Conclusions:

• The developed grand-potential phase-field model offers a computationally efficient and robust approach for simulating multi-phase materials.
• This framework simplifies model parametrization and enhances stability for complex systems.
• The model provides a pathway for more accurate and efficient simulations of materials behavior, including phase separation.