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Original Articles

Solid-Fluid Coexistence in Binary Hard Sphere Mixtures by Semigrand Monte Carlo Simulation

Pages 285-302 | Received 01 Dec 1990, Accepted 01 Feb 1991, Published online: 23 Sep 2006

References

  • Haymet , A. D.J. 1986 . Freezing and interfaces: Density functional theories in two and three dimensions . Prog. Sol. State Chem. , 17 : 1
  • Haymet , A. D.J. 1987 . Theory of the equilibrium liquid-solid transition . Ann. Rev. Phys. Chem. , 38 : 89
  • Baus , M . 1987 . Statistical mechanical theories of freezing: An overview . J. Stat. Phys. , 48 : 1129
  • Zeng , X. C. and Oxtoby , D. W. 1990 . Density functional theory for freezing of a binary hard sphere liquid . J. Chem. Phys. , 93 : 4357
  • Barrat , J. L. , Baus , M. and Hansen , J. P. 1986 . Density-functional theory of freezing of hard sphere-mixtures into substitutional solid solutions . Phys. Rev. Lett. , 56 : 1063
  • Barrat , J. L. , Baus , M. and Hansen , J. P. 1987 . Freezing of binary hard sphere mixtures into disordered crystals: a density functional approach . J. Phys. C.: Solid State Phys. , 20 : 1413
  • Xu , H. and Baus , M. 1987 . The partial freezing of hard sphere mixtures . J. Phys. C.: Solid State Phys. , 20 : L373
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  • Denton , A. R. and Ashcroft , N. W. 1990 . Weighted-density-functional theory of nonuniform fluid mixtures: Application to freezing of binary hard-sphere mixtures . preprint
  • Kranendonk , W. G.T. and Frenkel , D. 1989 . Computer simulation of solid-liquid coexistence in binary hard sphere mixtures . J. Phys.: Condens. Matter , 1 : 7735
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  • The algorithm for evaluating whether a sphere is within its WS cell is very simple: If Δx, Δy, and Δz, measure the displacement of the center of a sphere from the center of its fcc cell in the x,y, and z directions, respectively, then the center of the sphere is within the cell if all of the following conditions hold: |Δx| + |Δy| < D;|Δx| + |Δz| < D; and |Δy| + |Δz| < D; where D is √2 times one-half the nearest neighbor separation, and |…| indicates the absolute value.
  • Kolafa , J. 1986 . Autocorrelations and subseries averages in Monte Carlo simulations . Mol. Phys. , 59 : 1035
  • Mansoori , G. A. , Carnahan , N. F. , Starling , K. E. and Leland , T. W. Jr . 1971 . Equilibrium thermodynamic properties of the mixture of hard spheres . J. Chem. Phys. , 54 : 1523

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