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Predicting site occupation of Fe in B2 NiAl from ab initio computations
|Robert Sot 1,2, Maria Gokieli 2, Marek Muzyk 1, Krzysztof J. Kurzydlowski 1|
1. Warsaw University of Technology, Faculty of Materials Science and Engineering (InMat), Wołoska 141, Warszawa 02-507, Poland
This work reports the lattice site preference of Fe in B2 NiAl. Our computations show that, at T = 0 K, Fe always preferes the Ni sublattice in B2 NiAl, with such a preference being quite strong in Al-rich NiAl, but relatively weak in Ni-rich and stoichiometric NiAl. To predict the site occupation of Fe in B2 NiAl at finite temperature, a statistical-mechanical Wagner-Schottky model was used, with the formation enthalpies of point defects being determined from our present first-principles computations. We also report on the effect of the substitution of Fe on the elastic properties of the Ni(Al,Fe) and (Ni,Fe)Al.
Presentation: Poster at E-MRS Fall Meeting 2006, Symposium H, by Robert Sot
See On-line Journal of E-MRS Fall Meeting 2006
Submitted: 2006-05-17 13:21 Revised: 2009-06-07 00:44