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arXiv · 2505.05393

BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques

Hubert J. Naguszewski·Livia B. Pártay·David Quigley·Christopher D. Woodgate
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Abstract

We present BraWl, a Fortran package implementing a range of conventional and enhanced sampling algorithms for exploration of the phase space of the Bragg-Williams model, facilitating study of diffusional solid-solid transformations in binary and multicomponent alloys. These sampling algorithms include Metropolis-Hastings Monte Carlo, Wang-Landau sampling, and Nested Sampling. We demonstrate the capabilities of the package by applying it to some prototypical binary and multicomponent alloys, including high-entropy alloys.

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Hubert J. Naguszewski, Livia B. Pártay, David Quigley, Christopher D. Woodgate. 2025-05-08. BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques. https://doi.org/10.21105/joss.08346

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