Effect of Alloying Elements and Impurities on Interface properties in Aluminum Alloys
2011 (English)In: Physics of the solid state, ISSN 1063-7834, E-ISSN 1090-6460, Vol. 53, no 11, 2189-2193 p.Article in journal (Refereed) Published
The segregation energies of B, Si, P, Cr, Ni, Zr, and Mg on the special grain boundary (GB) Σ5 (210) and on the open (210) surface of aluminum have been determined and the GB splitting energy has been calculated by the density functional theory methods. It has been shown that all elements listed above enrich the GB; for B, Si, P, Cr, Ni and Zr, Mg, interstitial and substitutional sites are preferred, respectively. The effect of alloying elements on the GB binding has been estimated using the parameter η equal to the change in the fracture work of the aluminum GB when adding alloying element atoms. From the viewpoint of strengthening the GB binding forces, Zr, Cr, Ni, and Mg are efficient, Si and B are neutral and phosphorus weakens GBs.
Place, publisher, year, edition, pages
2011. Vol. 53, no 11, 2189-2193 p.
first principles, aluminum, impurity segregation, ab initio, aluminum alloys
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-49618DOI: 10.1134/S1063783411110266ISI: 000297854200001ScopusID: 2-s2.0-80855141736OAI: oai:DiVA.org:kth-49618DiVA: diva2:459888
ProjectsThe Hero-m center (Hierarchic Engineering of Industrial Materials)
QC 201112012011-11-282011-11-282012-01-02Bibliographically approved