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Unbiased density functional solutions of freezing in binary mixtures of hard or soft spheres
| Content Provider | Semantic Scholar |
|---|---|
| Author | Valera, Manuel Bielby, R. F. Pinski, F. J. Johnson, Duane D. |
| Copyright Year | 2001 |
| Abstract | We investigated the freezing of equi-concentration binary hard or soft sphere mixtures for 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. |
| Starting Page | 5213 |
| Ending Page | 5219 |
| Page Count | 7 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.1394213 |
| Volume Number | 115 |
| Alternate Webpage(s) | https://works.bepress.com/duane_johnson/91/download/ |
| Alternate Webpage(s) | https://doi.org/10.1063/1.1394213 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
