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Electronic Origins Of Ordering In Multicomponent Metallic Alloys: Application To The Cu-Ni-Zn System, J. D. Althoff, Duane D. Johnson, F. J. Pinski, J. B. Staunton

Duane D. Johnson

We investigate the ordering tendencies of the fcc Cu-Ni-Zn system using a recently developed first-principles, density-functional-based theory of atomic short-range order (ASRO) in disordered substitutional alloys of an arbitrary number of components. We find for the binary alloys a variety of effects which should lead to competition in the ternaries: commensurate ordering (Ni-Zn), long-period ordering (Cu-rich Cu-Zn), and clustering (Cu-Ni), in agreement with experiment. We calculate the ASRO of various disordered ternary alloys (as described by the Warren-Cowley pair-correlation function) and discuss its relationship to the electronic structure of the binary and ternary disordered alloys. We find [100]-type ASRO over …