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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 …