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Predicting site occupation of Fe in B2 NiAl from ab initio computations

Robert Sot 1,2Maria Gokieli 2Marek Muzyk 1Krzysztof J. Kurzydlowski 1

1. Warsaw University of Technology, Faculty of Materials Science and Engineering (InMat), Wołoska 141, Warszawa 02-507, Poland
2. Warsaw University, Interdisciplinary Centre for Matematical and Computational Modeling (ICM UW), Pawinskiego 5,building D,floor 5, Warszawa 02-106, 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.


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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