Bridging the gap between atomistic and macroscopic models of homogeneous nucleation

Abstract

Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms, by capturing the microscopic configurations of all the atoms. In this letter, we introduce a thermodynamic model that links macroscopic theories and atomic-scale simulations and thus provide a simple and elegant framework for testing the limits of classical nucleation theory.

References in corpus (7)

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• Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
• Metadynamics with adaptive Gaussians
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• Crystal-liquid interfacial free energy via thermodynamic integration
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Cited by in corpus (8)

• Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics
• Crystalline clusters in mW water: stability, growth, and grain boundaries
• The Gibbs free energy of homogeneous nucleation: from atomistic nuclei to the planar limit
• Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
• Computing the Tolman length for solid-liquid interfaces
• Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification
• Nucleation rates from small scale atomistic simulations and transition state theory
• Crystal nucleation rates in one-component Yukawa systems