Effect of Alloying Elements and Impurities on Interface properties in Aluminum Alloys

• The segregation energies of B, Si, P, Cr, Ni, Zr, and Mg on the special grain boundary (GB) Σ5 (210)[100] 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.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

first principles

aluminum

impurity segregation

ab initio

aluminum alloys

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)