Predicting Solid-Liquid Interfacial Free Energy with Realistic Interfacial Density Wave Amplitudes

Area of Science:

• Materials Science
• Computational Physics
• Chemical Engineering

Background:

• Predicting solid-liquid interfacial free energy (γ) is crucial for understanding material properties.
• Existing models like Ginzburg-Landau (GL) and phase-field crystal models have limitations in accuracy and efficiency.
• Atomistic simulation data can refine theoretical models for improved predictions.

Purpose of the Study:

• To develop and validate a theoretical framework for predicting the solid-liquid interfacial free energy (γ) of FCC systems.
• To enhance the accuracy and reliability of interfacial free energy predictions using a refined two-mode GL model.
• To provide insights into factors governing interfacial free energy and guide property tuning.

Main Methods:

• Utilized the two-mode Ginzburg-Landau (GL) model, incorporating atomistic simulation data.
• Focused on Lennard-Jones (LJ) systems at the p-T two-phase coexistence boundary.
• Employed equilibrium molecular dynamics simulations and analytical minimization to obtain interfacial density wave amplitude profiles.

Main Results:

• The refined two-mode GL model accurately predicted γ and its anisotropy for FCC solid-liquid interfaces (SLIs).
• Predictions showed strong agreement with benchmark computational studies, exceeding the accuracy of prior GL and phase-field crystal models.
• The model demonstrated computational efficiency and quantitative reliability.

Conclusions:

• The refined two-mode GL model is a computationally efficient and quantitatively reliable tool for predicting solid-liquid interfacial free energy (γ).
• The model offers valuable insights into interfacial properties and can guide material design.
• Future work includes refining variational procedures and exploring GL model extensions for enhanced predictive accuracy.