BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques
BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques
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.
David Quigley、Christopher D. Woodgate、Livia B. Pártay、Hubert J. Naguszewski
物理学冶金技术
David Quigley,Christopher D. Woodgate,Livia B. Pártay,Hubert J. Naguszewski.BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques[EB/OL].(2025-05-08)[2025-06-17].https://arxiv.org/abs/2505.05393.点此复制
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