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Site Preference of Ternary Additions in Ni3A1

Published online by Cambridge University Press:  22 February 2011

M. Sluiter ,
M. Takahashi  and
Y. Kawazoe
M. Sluiter
Affiliation:
Institute for Materials Research, Tohoku University, 980–77 Sendai, Japan
M. Takahashi
Affiliation:
Institute for Materials Research, Tohoku University, 980–77 Sendai, Japan
Y. Kawazoe
Affiliation:
Institute for Materials Research, Tohoku University, 980–77 Sendai, Japan
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Abstract

The site preference of a large number of alloying elements in Ni3AI (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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 364: Symposium L – High-Temperature Ordered Intermetallic Alloys–VI , 1994 , 327
Copyright
Copyright © Materials Research Society 1995

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