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A Tight-Binding-Bond Approach to Interatomic Forces in Disordered Transition Metal Alloys

Published online by Cambridge University Press:  01 January 1992

A. Pasturel
A. Pasturel*
Affiliation:
Laboratoire de Thermodynamique et Physico-Chimie Métallurgiques, ENSEEG BP75, 38402 Saint Martin d' Hères, France
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Abstract

A tight-binding-bond approach to interatomic forces in disordered transition metal-Aluminium alloys is presented. The bond-order is calculated on a Bethe lattice reference system, well adapted to topologically disordered alloy. It is shown that the bond-order depends strongly on the strength of the pd hybridization in the AB alloy, leading to non additive potentials with a strong preference for the formation of pair of unlike atoms and short bond-distances in the A-B pairs. This is illustrated by studying the structural properties of liquid Al80Ni20 and Al80Mn20 alloys using molecular dynamics simulations and by comparing our results with the available experimental ones.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 159
Copyright
Copyright © Materials Research Society 1993

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References

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