期刊
JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4865338
关键词
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资金
- MRSEC of the National Science Foundation [DMR1121053]
- National Science Foundation CAREER [CHE0955502]
- Center for Scientific Computing from the CNSI
- NSF [CNS-0960316]
- Hewlett Packard
- MRL: an NSF MRSEC [DMR-1121053]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0955502] Funding Source: National Science Foundation
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. (C) 2014 AIP Publishing LLC.
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