2025/08/13 by Yang, Ray, Chen, Junchi, Thibodeaux, Douglas +1
#Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Statistical Mechanics (cond-mat.stat-mech)
paper · doi:10.48550/arxiv.2508.10237
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.