Bridging the gap between atomistic and macroscopic models of homogeneous nucleation

BQ Cheng and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 146, 034106 (2017).

DOI: 10.1063/1.4973883

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 paper, we introduce a thermodynamic model that links macroscopic theories and atomicscale simulations and thus provide a simple and elegant framework for testing the limits of classical nucleation theory. Published by AIP Publishing.

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