BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques
Computational Physics
2025-12-11 v2 Materials Science
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.
Cite
@article{arxiv.2505.05393,
title = {BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques},
author = {Hubert J. Naguszewski and Livia B. Pártay and David Quigley and Christopher D. Woodgate},
journal= {arXiv preprint arXiv:2505.05393},
year = {2025}
}
Comments
v1: 8 pages, 4 figures. v2: 10 pages, 4 figures