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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
Abstract
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.
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- Copyright © Materials Research Society 1991
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