FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria
FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria
We present FreeBird.jl, 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.jl provides a modular interface that allows seamless integration of system definitions, energy evaluators, and sampling schemes. Designed for flexibility, extensibility, and performance, FreeBird.jl offers a versatile framework for exploring the thermodynamics of interfacial phenomena.
Ray Yang、Junchi Chen、Douglas Thibodeaux、Robert B. Wexler
计算技术、计算机技术化学物理学
Ray Yang,Junchi Chen,Douglas Thibodeaux,Robert B. Wexler.FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria[EB/OL].(2025-08-13)[2025-08-24].https://arxiv.org/abs/2508.10237.点此复制
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