Physical review. B, Condensed matter · 1994 · 549 citations · 13 references
Natural SciencesMaterials SciencePhysicsComputational Materials ScienceCondensed Matter PhysicsSolid State PhysicsCondensed Matter SimulationsPhase DiagramsPhase EquilibriaPhase EquilibriumPhase TransitionsThermodynamics Of Phase EquilibriaCoexistence AnalysisCoexistence LineComputational Phase Diagram PredictionPhase Diagram InterpretationPhase Equilibria SimulationPhase Equilibrium CalculationPhase Equilibrium ModelingSolid-solution Thermodynamics
We have performed simulations of coexisting liquid and solid phases of aluminum as an efficient way of mapping out the coexistence line. This technique is convenient, as it does not require complicated free-energy calculations for the different phases, but simply allows the system to equilibrate to a co-existence point. By altering the simulation volume and/or energy, a new coexistence point is found. The calculated method temperature is lower than previous results for the identical model; we suspect that this difference is due to the difficulty of calculating the free energy of the liquid phase, leading to inaccuracies in the previous work. A thorough examination of several different system sizes, from 1024 to 65 536 particles, indicates that the results are only weakly dependent upon the system size.
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