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


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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.



Materials Science Forum (Volumes 480-481)

Edited by:

A. Méndez-Vilas




D. Fuks et al., "Site Preference Occupation of Ni and V in Fe3Al-Based Alloys", Materials Science Forum, Vols. 480-481, pp. 81-88, 2005

Online since:

March 2005




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