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Meeting 2026 TMS Annual Meeting & Exhibition
Symposium Thermodynamics and Kinetics of Alloys IV
Presentation Title From Classical to Diffuse Interface Nucleation Theory: Molecular Dynamics and Experimental Studies of Supercooled Cu47Zr47Al6 Metallic Liquids
Author(s) Yelin Sheng, Fangzheng Chen, Ken Kelton
On-Site Speaker (Planned) Yelin Sheng
Abstract Scope While classical nucleation theory (CNT) is commonly used in nucleation studies, it often fails to predict the correct thermodynamic and kinetic behavior of nucleation in complex metallic liquids. In this study, molecular dynamics (MD) simulations are made of nucleation in the Cu47Zr47Al6 liquid. The seeding method is used to determine the critical cluster size as a function of temperature. The simulations show a diffuse cluster/liquid interface, inconsistent with the sharp interface assumed in CNT. Consequently, CNT predictions for the interfacial free energy, work of formation, and nucleation rate deviate significantly from experimental results. In contrast, an analysis based on the diffuse interface theory (DIT), yields more accurate values. These findings reveal the limitations of the CNT and demonstrate the importance of using nonclassical nucleation frameworks like DIT for accurately describing the crystallization behavior in complex metallic liquids.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation, Solidification,

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