Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2002-01-25
A. van de Walle and M. Asta, Modelling Simul. Mater. Sci. Eng. 10, 521-538 (2002).
Physics
Condensed Matter
Statistical Mechanics
Scientific paper
10.1088/0965-0393/10/5/304
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the desired quantities. To address this problem, we have devised a variety of high-level algorithms that serve as an interface between the user and a traditional MC code. The user specifies the goals sought in a high-level form that our algorithms convert into elementary tasks to be performed by a standard MC code. For instance, our algorithms permit the determination of the free energy of an alloy phase over its entire region of stability within a specified accuracy, without requiring any user intervention during the calculations. Our algorithms also enable the direct determination of composition-temperature phase boundaries without requiring the calculation of the whole free energy surface of the alloy system.
Asta Mark
de Walle Axel van
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