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Quantum-Mechanical Origins Of complex Structures in Al-Transition Metal Compounds

Published online by Cambridge University Press:  28 February 2011

A. E. Carlsson
A. E. Carlsson*
Affiliation:
Department of Physics, Washington University St. Louis, Missouri 63130
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Abstract

The energetic factors leading to the stability of complex structures in Al-rich transition-metal compounds are analyzed via ab-initio band-theoretic total-energy calculations comparing the Al12W and Cu3Au structures. For nearly half-filled d-bands, the Al12W structure is preferred by 1 eV per transition-metal atom or more. The preference for complex structures results from effects related to the shape of the d-projected electronic density of states, which are found to be more important than atomic-size effects, and are directly related to the complexity of the structure.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 186: Symposium I – Alloy Phase Stability and Design , 1990 , 53
Copyright
Copyright © Materials Research Society 1991

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