RT Journal Article
T1 Equilibrium fluid-solid coexistence of hard spheres
A1 Fernández Pérez, Luis Antonio
A1 Martín Mayor, Víctor
A1 Seoane Bartolomé, Beatriz
A1 Verrocchio, P.
AB 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)].
PB American Physical Society
SN 0031-9007
YR 2012
FD 2012-04-16
LK https://hdl.handle.net/20.500.14352/45039
UL https://hdl.handle.net/20.500.14352/45039
LA eng
NO © 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.
NO Ministerio de Ciencia e Innovación (MICINN)
NO UCM-Banco de Santander
NO FPU program
DS Docta Complutense
RD 12 abr 2025