Equilibrium fluid-solid coexistence of hard spheres

Details Equilibrium fluid-solid coexistence of hard spheres Equilibrium fluid-solid coexistence of hard spheres

2011-03-14

arxiv.org/abs/1103.2599v3

Physics

Condensed Matter

Statistical Mechanics

6 pages, 4 pdf figures. Version to be published in PRL. Appendices contain Supplemental Material

Scientific paper

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/\sigma^3) and the interfacial free energy (\gamma_{100}=0.636(11) k_B T/\sigma^2).

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