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• W3003055882 abstract "Macroscopic models of nucleation provide powerful tools for understanding activated phase transition processes. These models do not provide atomistic insights and can thus sometimes 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 equilibrium shape of the 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." @default.
• W3003055882 created "2020-01-30" @default.
• W3003055882 creator A5007941510 @default.
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• W3003055882 date "2020-01-23" @default.
• W3003055882 modified "2023-10-15" @default.
• W3003055882 title "Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification" @default.
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• W3003055882 doi "https://doi.org/10.1063/1.5134461" @default.
• W3003055882 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32007057" @default.
• W3003055882 hasPublicationYear "2020" @default.
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