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Updated: Feb 18, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD

L A Zepeda-Ruiz1, B Sadigh1, A A Chernov1

  • 1Lawrence Livermore National Laboratory, Livermore, California 94551, USA.

The Journal of Chemical Physics
|November 23, 2017
PubMed
Summary

This study determined the effective solid-liquid interfacial free energy for copper crystals using molecular dynamics simulations. The calculated value of ~177 erg/cm² is crucial for understanding solidification kinetics.

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