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

By Axel van de Walle, Mark Asta. 2002

322 citations recorded by the source corpus.

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.

Subfields: Atomic and Molecular Physics, and Optics, Catalysis, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/e2c335278992be5632b7355d167a8ed49446ff46

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In Atomic and Molecular Physics, and Optics

In Catalysis

In Materials Chemistry

Citations in the corpus

The search for high entropy alloys: A high-throughput ab-initio approach (2017, methodology): “Test Monte Carlo simulations, performed using ATAT [26], predict Tc values similar to the method.”
The Alloy Theoretic Automated Toolkit: A User Guide (2002, methodology): “While a detailed description of the algorithm underlying this code can be found in [22], the current section focuses on the practical usage of the code.”
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit (2009, unknown): “As most of the features are similar to the previous binary version, emc2, described in [1, 3], we focus here on the differences.”