First-Principles Calculation of Interaction Energies between Solutes and/or Vacancies for Predicting Atomistic Behaviors of Microalloying Elements in Aluminum Alloys
The atomistic behaviors of microalloying elements during phase decomposition of Al- Cu-Mg, Al-Zn-Mg and Al-Mg-Si alloys have been systematically predicted in terms of two-body interaction energies between solutes and/or vacancies. The utilized first-principles calculation based on generalized gradie...
Gespeichert in:
Veröffentlicht in: | Materials science forum 2007-10, Vol.561-565, p.283-286 |
---|---|
Hauptverfasser: | , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
Zusammenfassung: | The atomistic behaviors of microalloying elements during phase decomposition of Al-
Cu-Mg, Al-Zn-Mg and Al-Mg-Si alloys have been systematically predicted in terms of two-body
interaction energies between solutes and/or vacancies. The utilized first-principles calculation based
on generalized gradient approximation (GGA) and full-potential Korringa-Kohn-Rostoker (FPKKR)
Green’s function method accurately estimated such fundamental energies in good agreement
with experimentally reported behaviors: e.g. vacancy-trapping model, vacancy-sink model and
nanocluster assist processing. The proposed interaction energy maps (IE maps), in which the
estimated interaction energies are plotted along the rows of the periodic table, are quite useful for
designing new aluminum alloys with microalloying elements. |
---|---|
ISSN: | 0255-5476 1662-9752 1662-9752 |
DOI: | 10.4028/www.scientific.net/MSF.561-565.283 |