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From Classical to Diffuse Interface Nucleation Theory: Molecular Dynamics and Experimental Studies of Supercooled Cu₄₇Zr₄₇Al₆ and Al20Ni60Zr20 Metallic Liquids
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DOI：10.1016/j.actamat.2026.122316.png)
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Abstract
En 中文
While classical nucleation theory (CNT) is a foundational framework commonly used in nucleation studies, it often fails to predict the correct thermodynamic and kinetic behavior of the nucleation of complex metallic liquids. In this study, experimental results for nucleation are compared with molecular dynamics (MD) simulations to investigate the nucleation behavior of the Cu47Zr47Al6 liquid. The seeding method is used to determine the critical cluster sizes at various temperatures. The simulations reveal a diffuse solid–liquid interface, inconsistent with the sharp interface assumed in CNT. As a result, key nucleation parameters predicted by CNT—such as the interfacial free energy, work of critical cluster formation, and nucleation rate—deviate significantly from experimental results. In contrast, an analysis based on the diffuse interface theory (DIT), yields more physically consistent values. A reanalysis of previous similar MD work on Al20Ni60Zr20 also demonstrates the advantage of using DIT in interpreting the results. These findings, combining experimental results and computational simulations, reveal the limitations of the CNT for describing nucleation in complex metallic liquids and demonstrate the importance of using nonclassical nucleation approaches like DIT for a more accurate description.
Keywords:
Classical nucleation theory
Diffuse interface theory
Molecular dynamics simulations
Metallic liquids
Nucleation kinetics
Journal
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9.3
Papers:
2.0W
Citations:
12.9W
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Cited Papers