Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams

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 compositiontemperature phase boundaries without requiring the calculation of the whole free energy surface of the alloy system. Submitted to: Modelling Simul. Mater. Sci. Eng. PACS numbers: 61.50.Ah, 61.66.Dk, 64.60.Cn, 64.70.Kb, 64.10.+h Self-driven Monte Carlo simulations 2