Site preference of ternary additions in Ni3Al

M. Sluiter, M. Takahashi, Y. Kawazoe

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1 Citation (Scopus)


The site preference of a large number of alloying elements in Ni3Al (γ′) was studied in a systematic way by using electronic structure calculations based on the local density approximation. Alloying elements in this intermetallic may occupy exclusively the Ni or Al sublattices, or may exhibit no particular site preference. By performing the calculations both for spin-polarized and non-spin-polarized cases, it was found that magnetism strongly affects the computed site substitution behavior of Mn, Fe, and Co in Ni3Al. In the case of Fe, for example, a preference for the Ni sublattice is computed when magnetic effects are ignored, but when magnetic effects are accounted for it is found that Fe has no significant site preference, in much better agreement with a large number of experimental determinations. Some trends regarding the site preference across the periodic table are shown and discussed.

Original languageEnglish
Pages (from-to)327-332
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Issue number1
Publication statusPublished - 1995
EventProceedings of the 1994 MRS Fall Meeting - Boston, MA, USA
Duration: 1994 Nov 281994 Nov 30


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