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Updated: Sep 9, 2025
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
A quantitative theory and atomistic simulation study on the soft-sphere crystal-melt interfacial properties. II.
Ya-Shen Wang1, Zun Liang1, Brian B Laird2
1State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University, Shanghai 200241, China.
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This study proposes a new method for predicting the crystal-melt interfacial free energy (γ) using the Ginzburg-Landau (GL) model, enhanced by atomistic simulation data for more accurate density wave profiles. The analysis focuses on the soft-sphere system governed by an inverse power potential that stabilizes both BCC and FCC phases. Equilibrium molecular-dynamics simulations are used to obtain density-wave amplitude distributions, which serve as inputs for the GL model to predict γ and its anisotropy. The predicted γ values exhibit strong agreement with prior benchmark simulation experimental studies, particularly for FCC crystal-melt interfaces (CMIs). The GL models for the CMI γ are proved to be both computationally efficient and reasonable, offering quantitative predictions of γ while providing insights into the factors controlling its magnitude and anisotropy. Key improvement is suggested for the variational procedure used in the two-mode CMI free energy functionals, and potential upgrades to the GL model are also proposed to further enhance predictive accuracy.
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