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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 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.
Sprache
Englisch
Identifikatoren
ISSN: 0255-5476, 1662-9752
eISSN: 1662-9752
DOI: 10.4028/www.scientific.net/MSF.561-565.283
Titel-ID: cdi_proquest_miscellaneous_31196067
Format
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