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Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic

A. van de Walle·M. Asta
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Abstract

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.

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A. van de Walle, M. Asta. 2002-01-28. Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic. https://doi.org/10.1088/0965-0393%2F10%2F5%2F304

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