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Unbiased Density Functional Solutions Of Freezing In Binary Mixtures Of Hard Or Soft Spheres, M. Valera, R. F. Bielby, F. J. Pinksi, Duane D. Johnson

#### Unbiased Density Functional Solutions Of Freezing In Binary Mixtures Of Hard Or Soft Spheres, M. Valera, R. F. Bielby, F. J. Pinksi, Duane D. Johnson

*Duane D. Johnson*

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 ...