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Site Preference Occupation of Ni and V in Fe3Al-Based Alloys

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Abstract:

Nonempirical study of the site preference occupation for Ni and V substituting in Fe3Al 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 Fe3Al-based alloy. Calculations of alloys with the V-doped iron aluminide in the D03 phase show differences in bonding and site occupation preferences in comparison with Ni doping. V atoms occupy aluminum sublattice.

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Periodical:

Materials Science Forum (Volumes 480-481)

Pages:

81-88

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.480-481.81

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Online since:

March 2005

Authors:

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

Keywords:

Alloying, CPA, Fe3Al, Intermetallic, LMTO, Nickel Ni, Nonempirical Calculations, V

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© 2005 Trans Tech Publications Ltd. All Rights Reserved

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