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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 sphere mixtures, we could not find stable nonuniform solutions. Preliminary calculations within a Modified-Weighted …
The Slater–Pauling Curve: First Principles Calculations Of The Moments Of Fe1 − C Ni C And V1 − C Fe C, Duane Johnson, F. Pinski, J. Staunton
The Slater–Pauling Curve: First Principles Calculations Of The Moments Of Fe1 − C Ni C And V1 − C Fe C, Duane Johnson, F. Pinski, J. Staunton
Duane D. Johnson
We have performed calculations of the electronic structure of the random substitutional alloys Fe1−c Ni c and V1−c Fe c using the spin‐polarized, self‐consistent Korringa–Kohn–Rostoker coherent‐potential approximation (KKR‐CPA) method. This is a first principles method based on spin density functionaltheory and a local spin density approximation for the exchange and correlation functional. For fcc Fe1−c Ni c , a range of volumes were considered for 0.25