Nucleation near the eutectic point in a Potts-lattice gas model

Vishal Agarwal, Baron Peters

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Abstract

We use the Potts-lattice gas model to study nucleation at and near the eutectic composition. We use rare-event methods to compute the free energy landscape for the competing nucleation products, and short trajectories at the barrier top to obtain prefactors. We introduce a procedure to tune the frequency of semigrand Monte Carlo moves so that the dynamics of a small closed system roughly resemble those of an infinite system. The non-dimensionalized nucleation rates follow trends as predicted by the classical nucleation theory. Finally, we develop corrections that convert free energy surfaces from closed (canonical) simulations into free energy surfaces from open (semigrand) simulations. The new corrections extend earlier corrections to now address situations like nucleation at the eutectic point where two products nucleate competitively.

Original languageEnglish (US)
Article number084111
JournalJournal of Chemical Physics
Volume140
Issue number8
DOIs
StatePublished - Jan 1 2014
Externally publishedYes

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ASJC Scopus subject areas

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

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