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

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.

v1: 8 pages, 4 figures. v2: 10 pages, 4 figures