Equilibrium fluid-solid coexistence of hard spheres



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Fernández Pérez, Luis Antonio and Martín Mayor, Víctor and Seoane Bartolomé, Beatriz and Verrocchio, P. (2012) Equilibrium fluid-solid coexistence of hard spheres. Physical review letters, 108 (16). ISSN 0031-9007

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Official URL: http://doi.org/10.1103/PhysRevLett.108.165701


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)].

Item Type:Article
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© 2012 American Physical Society. We thank K. Binder, C. de Vega, L. G. MacDowell, B. Lucini, and D. Yllanes for enlightening discussions. Simulations were carried out at BIFI. We acknowledge support from MICINN, Spain, through research Contracts No. FIS2009-12648-C03, No. FIS2008 01323, and from UCM-Banco de Santander. B. S. was supported by the FPU program.

Uncontrolled Keywords:1st-order phase-transitions; Lennard-Jones system; Monte-Carlo; Free-energy; Colloidal spheres; Droplets; Simulations; Nucleation; Crystals; Entropy.
Subjects:Sciences > Physics
Sciences > Physics > Physics-Mathematical models
ID Code:37739
Deposited On:20 May 2016 08:49
Last Modified:20 May 2016 12:05

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