Classical Nucleation theory predicts the shape of the nucleus in homogeneous solidification

Bingqing Cheng, Michele Ceriotti, Gareth Tribello

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Abstract

Macroscopic models of nucleation provide powerful tools for understanding activated phase transition processes. These models do not provide atomistic insights and can thus sometime lack material-specific descriptions. Here we provide a comprehensive framework for constructing a continuum picture from an atomistic simulation of homogeneous nucleation. We use this framework to determine the shape of the equilibrium solid nucleus that forms inside bulk liquid for a Lennard-Jones potential. From this shape, we then extract the anisotropy of the solid-liquid interfacial free energy, by performing a reverse Wulff construction in the space of spherical harmonic expansions. We find that the shape of the nucleus is nearly spherical and that its anisotropy can be perfectly described using classical models.
Original languageEnglish
Article number044103
JournalJournal of Chemical Physics
Volume152
Issue number4
Early online date23 Jan 2020
DOIs
Publication statusPublished - 31 Jan 2020

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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