Equilibrium fluid-solid coexistence of hard spheres
arXiv:1103.2599 · doi:10.1103/PhysRevLett.108.165701
Abstract
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 Gibb's 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).
6 pages, 4 pdf figures. Version to be published in PRL. Appendices contain Supplemental Material
References in corpus (7)
- Phase diagram of patchy colloids: towards empty liquids
- Determination of phase diagrams via computer simulation: Methodology and applications to water, electrolytes and proteins
- Crystallization of hard-sphere glasses
- Monte Carlo Methods for Estimating Interfacial Free Energies and Line Tensions
- Microcanonical Approach to the Simulation of First-Order Phase Transitions
- Tethered Monte Carlo: computing the effective potential without critical slowing down
- Tethered Monte Carlo: Managing rugged free-energy landscapes with a Helmholtz-potential formalism
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