Site preference occupation of Ti, Ni, and Cr in Fe3Al compound

Simon Dorfman, David Fuks, Luiz A.C. Malbouisson, Kleber C. Mundim, Donald E. Ellis

Research output: Contribution to journalConference articlepeer-review

7 Scopus citations


Nonempirical study of the site preference occupation for Ni, Ti, and Cr substituting for Fe in Fe0.75-xMexAl0.25 has been carried out for a number of Me dopant concentrations in the framework of the coherent potential approximation. Obtained values of total energies confirmed experimental observations that Ni atoms occupy the sublattice Fe(1) (see Fig. 1), Ti atoms occupy the sublattice Fe(2), and Cr atoms do not show any preference in substitution of Fe in Fe0.75-xMexAl0.25. We demonstrated also that Ni addition to Fe0.75-xMexAl0.25 does not change the type of bonding in Fe0.75-xNixAl0.25, while Cr and Ti additions lead to sufficient hybridization of d-electrons.

Original languageEnglish
Pages (from-to)1478-1490
Number of pages13
JournalInternational Journal of Quantum Chemistry
Issue number4-5
StatePublished - 15 Nov 2002
EventProceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology - St. Augustine, FL, United States
Duration: 23 Feb 20021 Mar 2002


  • Alloying elements
  • Fe substitution
  • Ni, Ti, and Cr
  • Site preference occupation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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