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

*Corresponding author for this work

Research output: Contribution to journalConference article

6 Scopus citations

Abstract

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 (US)
Pages (from-to)1478-1490
Number of pages13
JournalInternational Journal of Quantum Chemistry
Volume90
Issue number4-5
DOIs
StatePublished - Nov 15 2002
EventProceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology - St. Augustine, FL, United States
Duration: Feb 23 2002Mar 1 2002

Keywords

  • 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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