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oai:docta.ucm.es:20.500.14352/450392023-08-28T13:10:42Zcom_20.500.14352_14col_20.500.14352_15

Fernández Pérez, Luis Antonio Martín Mayor, Víctor Seoane Bartolomé, Beatriz Verrocchio, P. 2023-06-20T04:12:17Z 2023-06-20T04:12:17Z 2012-04-16 0031-9007 10.1103/PhysRevLett.108.165701 https://hdl.handle.net/20.500.14352/45039 http://doi.org/10.1103/PhysRevLett.108.165701 http://journals.aps.org/ We present a tethered Monte Carlo simulation of the crystallization of hard spheres. Our method boosts the traditional umbrella sampling to the point of making practical the study of constrained Gibbs’ free energies depending on several crystalline order parameters. We obtain high-accuracy estimates of the fluid-crystal coexistence pressure for up to 2916 particles (enough to accommodate fluid-solid interfaces). We are able to extrapolate to infinite volume the coexistence pressure [p_(co) = 11.5727(10)k_(B)T/σ^(3)] and the interfacial free energy [γ_({100}) = 0.636(11)k_(B)T/σ^(2)]. eng open access Equilibrium fluid-solid coexistence of hard spheres journal article