Site preference occupation of Co and Mn in Fe3Al-based alloys

David Fuks, Simon Dorfman, Vlad Liubich, Larisa Kutsenko

Research output: Contribution to journalConference articlepeer-review


Nonempirical study of the site preference occupation for Co and Mn substituting for Fe in Fe3Al has been carried out for a number of Co and Mn concentrations in the framework of the coherent potential approximation. Obtained values of total energies show in a full agreement with experiments that Mn atoms in the equilibrium configuration occupy the same iron sublattice from 0.5% up to 5% of Mn in the Fe3Al-based alloy. Calculations of alloys with the Co-doped iron sublattices of the D03 phase show completely different character of bonding between different concentrations of Co alloying. These feature leads to the different tendencies in occupation of Fe sublattices.

Original languageEnglish
Pages (from-to)1697-1702
Number of pages6
JournalMaterials Science Forum
Issue number2
StatePublished - 1 Jan 2003
EventThermec 2003 Processing and Manufacturing of Advanced Materials - Madrid, Spain
Duration: 7 Jul 200311 Jul 2003


  • Alloying
  • CFA
  • Co
  • FeAl
  • Intermetallics
  • LMTO
  • Mn
  • Nonempirical calculations

ASJC Scopus subject areas

  • Materials Science (all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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