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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 …
First-Principles All-Electron Theory Of Atomic Short-Range Ordering In Metallic Alloys: D022- Versus L12-Like Correlations, Duane D. Johnson, J. B. Staunton, F. J. Pinski
First-Principles All-Electron Theory Of Atomic Short-Range Ordering In Metallic Alloys: D022- Versus L12-Like Correlations, Duane D. Johnson, J. B. Staunton, F. J. Pinski
Duane D. Johnson
We use a ‘‘first-principles’’ concentration-wave approach based on a finite-temperature, electronic density-functional, mean-field, grand potential of the random alloy to investigate the high-temperature atomic short-range order (ASRO) in Ni75V25 and Pd75V25 solid solutions. Experimentally, these similar alloys both develop D022-type long-range order at low temperatures but different ASRO at high temperatures. Our calculations describe the measured ASRO well. We compare these results with those found for a hypothetical Co75Ti25 solid solution. Since this alloy orders directly from the melt into the L12 phase, it should exhibit strong L12-like ASRO, as we find in our calculations. We analyze the features in …