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A Comparative First Principles Study of Phase Stability in Ni-Ti and Ni-Al Alloys Around Equiatomic Composition

Published online by Cambridge University Press:  28 February 2011

P.E.A. Turchi
Lawrence Livermore National Laboratory, Chemistry and Materials Science Department, L-268, P.O. Box 808, Livermore, CA 94550
M. Sluiter
Lawrence Livermore National Laboratory, Chemistry and Materials Science Department, L-268, P.O. Box 808, Livermore, CA 94550
F.J. Pinski
University of Cincinnati, Physics Department, Cincinnati, OH 45221
D.D. Johnson
Sandia National Laboratory, 8341 East Ave., Livermore, CA 94550
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Electronic structure and phase stability properties of Ni-Ti and Ni-Al around equiatomic composition are investigated with a first principles approach. The study is based upon the generalized purturbation method applied to the Korringa-Kohn-Rostoker multiple scattering formulation of the coherent potential approximation. Within this framework, effective cluster interactions which build up the configuration-dependent part of the internal energy are calculated. The strength of ordering tendencies in both bcc-based substitutional alloys is compared and contrasted in terms of hybridisation effects, in relation with experimental evidences.

Research Article
Copyright © Materials Research Society 1991

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