FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866917154555691008 |
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| author | Yang, Ray Chen, Junchi Thibodeaux, Douglas Wexler, Robert B. |
| author_facet | Yang, Ray Chen, Junchi Thibodeaux, Douglas Wexler, Robert B. |
| contents | We present FreeBird, an extensible Julia-based platform for computational studies of phase equilibria at generic interfaces. The package supports a range of system configurations, from atomistic solid surfaces to coarse-grained lattice$-$gas models, with energies evaluated using classical interatomic potentials or lattice Hamiltonians. Both atomistic and lattice systems accommodate single- or multi-component mixtures with flexibly definable surface and lattice geometries. Implemented sampling algorithms include nested sampling, Wang$-$Landau sampling, Metropolis Monte Carlo, and, for tractable lattice systems, exact enumeration. Leveraging Julia's type hierarchies and multiple dispatch, FreeBird provides a modular interface that allows seamless integration of system definitions, energy evaluators, and sampling schemes. Designed for flexibility, extensibility, and performance, FreeBird offers a versatile framework for exploring the thermodynamics of interfacial phenomena. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_10237 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria Yang, Ray Chen, Junchi Thibodeaux, Douglas Wexler, Robert B. Statistical Mechanics Materials Science Chemical Physics Computational Physics We present FreeBird, an extensible Julia-based platform for computational studies of phase equilibria at generic interfaces. The package supports a range of system configurations, from atomistic solid surfaces to coarse-grained lattice$-$gas models, with energies evaluated using classical interatomic potentials or lattice Hamiltonians. Both atomistic and lattice systems accommodate single- or multi-component mixtures with flexibly definable surface and lattice geometries. Implemented sampling algorithms include nested sampling, Wang$-$Landau sampling, Metropolis Monte Carlo, and, for tractable lattice systems, exact enumeration. Leveraging Julia's type hierarchies and multiple dispatch, FreeBird provides a modular interface that allows seamless integration of system definitions, energy evaluators, and sampling schemes. Designed for flexibility, extensibility, and performance, FreeBird offers a versatile framework for exploring the thermodynamics of interfacial phenomena. |
| title | FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria |
| topic | Statistical Mechanics Materials Science Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2508.10237 |