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Article
Unbiased density functional solutions of freezing in binary mixtures of hard or soft spheres
The Journal of Chemical Physics (2001)
  • M. Valera, University of Cincinnati
  • R. F. Bielby, University of Cincinnati
  • F. J. Pinksi, University of Cincinnati
  • Duane D. Johnson, University of Illinois at Urbana-Champaign
Abstract
various size ratios, σ2/σ1, using density functional theory. The Grand Potential is minimized using an unbiased, discrete, real-space mesh that does not constrain the shape of the density, and, in many cases, leads to solutions qualitatively different from those using Gaussians and plane-waves. Besides the usual face-centered-cubic solid-solution phase for σ2/σ1≈1.0, we find a sublattice-melt phase for σ2/σ1=0.85–0.5 (where the small-sphere density is nonlocalized and multi-peaked) and the NaCl phase for σ2/σ1=0.45–0.35 (when the small-sphere density again sharpens). For a range of size ratios of soft sphere mixtures, we could not find stable nonuniform solutions. Preliminary calculations within a Modified-Weighted Density-Approximation suggest that such multiple-peaked solutions are not unique to a particular density functional theory.
Keywords
  • Density functional theory,
  • Solution processes
Publication Date
2001
Publisher Statement
The following article appeared in J. Chem. Phys. 115, 5213 (2001) and may be found at http://dx.doi.org/10.1063/1.1394213. Copyright 2001 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Citation Information
M. Valera, R. F. Bielby, F. J. Pinksi and Duane D. Johnson. "Unbiased density functional solutions of freezing in binary mixtures of hard or soft spheres" The Journal of Chemical Physics Vol. 115 Iss. 11 (2001)
Available at: http://works.bepress.com/duane_johnson/91/