Site preference occupation of Ni and v in Fe3Al based alloys

David Fuks, Simon Dorfman, Vlad Liubich, Larisa Kutsenko, Helmut Mehrer

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review


Nonempirical study of the site preference occupation for Ni and V substituting in Fe3 Al has been carried out in the framework of the coherent potential approximation. Obtained values of total energies show in a full agreement with experiments that Ni atoms in the equilibrium configuration occupy the iron sub-lattice for alloying with 5 at % of Ni in the Fe 3Al-based alloy. Calculations of alloys with the V-doped iron aluminide in the DO3 phase show differences in bonding and site occupation preferences in comparison with Ni doping. V atoms occupy aluminum sublattice.

Original languageEnglish
Title of host publicationCross-Disciplinary Applied Research in Materials Science and Technology - Proceedings of the 1st International Meeting on Applied Physics, (APHYS-2003)
PublisherTrans Tech Publications Ltd
Number of pages8
ISBN (Print)0878499628, 9780878499625
StatePublished - 1 Jan 2005
Event1st International Meeting on Applied Physics, APHYS-2003 - Badajoz, Spain
Duration: 13 Oct 200318 Oct 2003

Publication series

NameMaterials Science Forum
ISSN (Print)0255-5476
ISSN (Electronic)1662-9752


Conference1st International Meeting on Applied Physics, APHYS-2003


  • Alloying
  • CPA
  • Intermetallics
  • LMTO
  • Ni
  • Nonempirical calculations
  • V

ASJC Scopus subject areas

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


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