Phase-field simulations at the atomic scale in comparison to molecular dynamics

Area of Science:

• Materials Science
• Computational Materials Science
• Solidification Science

Background:

• Understanding early solidification is crucial for controlling material properties.
• Predicting nanoscale solidification behavior requires advanced simulation techniques.
• Molecular dynamics (MD) and phase-field (PF) methods offer different approaches to simulating material evolution.

Purpose of the Study:

• To evaluate the capability of the mesoscopic phase-field (PF) method for predicting growth velocity at the nanoscale.
• To compare PF predictions with molecular dynamics (MD) simulations for early solidification.
• To investigate the isothermal growth of a spherical crystalline Nickel (Ni) cluster in a melt.

Main Methods:

• Employed two distinct simulation techniques: molecular dynamics (MD) and phase-field (PF).
• Utilized the embedded atom method (EAM) for modeling Nickel (Ni) at the atomic scale.
• Obtained bulk and interfacial properties from MD simulations for input into the PF model.

Main Results:

• Successfully used MD-derived data as input for PF simulations.
• Presented results on the evolution of cluster volume under high and moderate undercooling conditions.
• Demonstrated the application of PF for nanoscale solidification studies.

Conclusions:

• The phase-field method is a viable tool for predicting nanoscale solidification phenomena.
• Integration of MD data enhances the accuracy and applicability of PF simulations.
• Further research can leverage these methods to explore complex solidification pathways.