Defect structures and ternary lattice site preference of the B2 phase in the Al-Ni-Ru system Academic Article

abstract

• The energies for stoichiometric and defected binary and ternary B2 phases in the Al-Ni-Ru ternary system were calculated from first-principles. The dominant compositions-conserving constitutional defect structures for NiAl and RuAl have been determined as (Al, Ni)(Ni, Va) and (Ru, Al, Va)(Al), respectively. It was observed that Ru prefers the Ni-sublattice in NiAl, while Ni has a very strong preference for the Ru-sublattice in RuAl. Furthermore, the results indicate that a miscibility gap is likely to be stable at low temperatures in the NiAl-RuAl pseudobinary system. 2007 Acta Materialia Inc.

authors

• Arroyave, Raymundo

published proceedings

• ACTA MATERIALIA

author list (cited authors)

• Prins, S., Arroyave, R., & Liu, Z.

citation count

• 14

complete list of authors

• Prins, Sara||Arroyave, Raymundo||Liu, Zi-Kui

publication date

• January 2007

publisher

• Elsevier  Publisher

published in

• ACTA MATERIALIA  Journal

keywords

• B2
• First-principles Electron Theory
• Nickel Aluminides
• Point Defects

Digital Object Identifier (DOI)

• 10.1016/j.actamat.2007.04.048

start page

• 4781

end page

• 4787

volume

• 55

issue

• 14

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2Fj.actamat.2007.04.048