A van de Walle and M Asta 2002 Modelling Simul. Mater. Sci. Eng. 10 521 doi:10.1088/0965-0393/10/5/304
A van de Walle1 and M Asta1
Show affiliationsMonte 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.
02.70.Uu Applications of Monte Carlo methods
81.30.Bx Phase diagrams of metals and alloys
07.05.Kf Data analysis: algorithms and implementation; data management
Issue 5 (September 2002)
Received 10 June 2002
Published 25 July 2002
A van de Walle and M Asta 2002 Modelling Simul. Mater. Sci. Eng. 10 521
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