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Full-Text Articles in Physics
Structural, Magnetic, And Defect Properties Of Co-Pt-Type Magnetic-Storage Alloys: Density-Functional Theory Study Of Thermal Processing Effects, Aftab Alam, Brent Kraczek, Duane D. Johnson
Structural, Magnetic, And Defect Properties Of Co-Pt-Type Magnetic-Storage Alloys: Density-Functional Theory Study Of Thermal Processing Effects, Aftab Alam, Brent Kraczek, Duane D. Johnson
Duane D. Johnson
Using an optimized-basis Korringa-Kohn-Rostoker-coherent-potential approximation method, we calculate formation enthalpies ΔEf, structural, and magnetic properties of paramagnetic (PM) and ferromagnetic, disordered A1 and ordered L10 CoPt, FePd, and FePt systems that are of interest for high-density magnetic-recording media. To address processing effects, we focus on the point defects that dictate thermal properties and planar defects (e.g., c domain and antiphase boundaries) which can serve as pinning centers for magnetic domains and affect storage properties. We determine bulk Curie (Tc) and order-disorder (To-d) transition temperatures within 4% of observed values, and estimates for nanoparticles. Planar-defect energies γhklx show that the favorable …
Interphase Energies Of Hcp Precipitates In Fcc Metals: A Density-Functional Theory Study In Al-Ag, Daniel Finkenstadt, Duane D. Johnson
Interphase Energies Of Hcp Precipitates In Fcc Metals: A Density-Functional Theory Study In Al-Ag, Daniel Finkenstadt, Duane D. Johnson
Duane D. Johnson
Density-functional theory (DFT) calculations of interphase boundary energies relevant to hexagonal-close-packed (hcp) γ-precipitate formation were performed within approximate unit cells that mirror the experimental conditions in face-centered-cubic (fcc) Al-Ag solid solutions. In Al-rich, fcc Al-Ag, γ precipitates are observed to form rapidly with large (300+) aspect ratios even though the Al stacking-fault energy is high (approximately 130 mJ/m2), which should suppress hcp ribbon formation according to standard arguments. Our DFT results show why high-aspect ratio plates occur and why previous estimates based on Wulff construction were orders of magnitude less than observed values. Using DFT, we obtain a Gibbs free-energy …
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 …
Experimental And Theoretical Investigations Of Order-Disorder In Cu2almn, Duane D. Johnson, M. Asta, J. J. Hoyt, B. C. Chakoumakos, S. T. Misture, J. D. Althoff, R. Mccormack
Experimental And Theoretical Investigations Of Order-Disorder In Cu2almn, Duane D. Johnson, M. Asta, J. J. Hoyt, B. C. Chakoumakos, S. T. Misture, J. D. Althoff, R. Mccormack
Duane D. Johnson
A combination of X-ray and neutron powder diffraction has been used to measure the two long range order parameters vs. temperature below the disorder-B2 transition in the ternary alloy Cu2 AlMn. The results indicate that at temperatures just below the critical point the Al + Mn sublattice is enriched in Al. First-principles calculations based on only the atomic numbers of Cu, Mn and Al support the experimentally-observed preference of Al for the Al + Mn sublattice, and reveal the interplay between the constituent binary systems that gives rise to this behavior.
Compositional Short-Range Ordering In Metallic Alloys: Band-Filling, Charge-Transfer, And Size Effects From A First-Principles All-Electron Landau-Type Theory, J. B. Staunton, Duane D. Johnson, F. J. Pinski
Compositional Short-Range Ordering In Metallic Alloys: Band-Filling, Charge-Transfer, And Size Effects From A First-Principles All-Electron Landau-Type Theory, J. B. Staunton, Duane D. Johnson, F. J. Pinski
Duane D. Johnson
Using a mean-field statistical description, we derive a general formalism to investigate atomic short-range order in alloys based on a density-functional description of the finite-temperature, grand potential of the random alloy. This ‘‘first-principles,’’ Landau-type approach attempts to treat several contributions (electronic structure, Fermi surface, electrostatics, magnetism, etc.) to the electronic energy on an equal footing. An important ingredient for the statistical averaging is the replacement of the molecular mean fields (Weiss fields) with Onsager cavity fields, which forces the diagonal part of the fluctuation-dissipation theorem to be obeyed. To show its general applicability and usefulness, we apply the theory to …
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
Theory Of Compositional And Magnetic Correlations In Alloys: Interpretation Of A Diffuse Neutron-Scattering Experiment On An Iron-Vanadium Single Crystal, J. B. Staunton, Duane D. Johnson, F. J. Pinski
Theory Of Compositional And Magnetic Correlations In Alloys: Interpretation Of A Diffuse Neutron-Scattering Experiment On An Iron-Vanadium Single Crystal, J. B. Staunton, Duane D. Johnson, F. J. Pinski
Duane D. Johnson
We describe a first-principles theory for compositional and magnetic correlations in alloys and compare the results of the theory with recent diffuse, unpolarized, neutron-scattering measurements on a single crystal of ferromagnetic Fe0.865V0.135. The nuclear cross section is described very well by the theory and we are able to connect the q-dependent structure to the underlying electronic structure of the alloy. The magnetocompositional and magnetic correlations also may be obtained for comparison to polarized measurements.
Theoretical Study Of The Hyperfine Fields Of Ni And Fe In Fcc Ni,Fe, Alloys, H. Ebert, H. Winter, B. L. Gyorffy, Duane D. Johnson, F. J. Pinski
Theoretical Study Of The Hyperfine Fields Of Ni And Fe In Fcc Ni,Fe, Alloys, H. Ebert, H. Winter, B. L. Gyorffy, Duane D. Johnson, F. J. Pinski
Duane D. Johnson
Using charge self-consistent cluster Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) band-structure calculations, the authors have studied the hyperfine fields on both Ni and Fe sites in the NixFe1-x alloys. To elucidate the influence of relativistic effects the hyperfine matrix elements have been calculated nonrelativistically as well as completely relativistically The dependence of the hyperfine fields on the environment of a given site has been studied by performing calculations for various atomic configurations around that site. The results of the work are compared with other theoretical data and with experiment.
Interaction Between Magnetic And Compositional Order In Ni‐Rich Ni C Fe1−C Alloys (Invited), J. B. Staunton, Duane D. Johnson, B. L. Gyorffy
Interaction Between Magnetic And Compositional Order In Ni‐Rich Ni C Fe1−C Alloys (Invited), J. B. Staunton, Duane D. Johnson, B. L. Gyorffy
Duane D. Johnson
We have developed a first‐principles electronic theory of concentration fluctuations in spin polarized binary alloys. It is a mean field theory of the state of compositional order and it is based on the local spin density (LSD) approximation for describing the electrons. The usual averages over the statistical mechanical ensemble are carried out with the aid of the self‐consistent Korringe–Kohn–Rostoker coherent‐potential approximation (SCF‐KKR‐CPA). To illustrate the main consequences of the theory we study the compositional short‐range order in the Ni c Fe1−c alloy system. We find that the ordering energy is almost entirely of magnetic origin.