Departmental Papers (MSE)

Document Type

Journal Article

Date of this Version

5-15-1990

Publication Source

Phyiscal Review B

Volume

41

Issue

15

Start Page

10324

Last Page

10333

DOI

10.1103/PhysRevB.41.10324

Abstract

We derive empirical many-body potentials for noble-metal alloy systems in the framework of the Finnis-Sinclair model [Philos. Mag. A 50, 45 (1984)] which is based on a second-moment approximation to the tight-binding density of states for transition metals [F. Cyrot, J. Phys. Chem. Solids 29, 1235 (1968)]. The most important extension of the model is a simple incorporation of interspecies interactions which involves fitting the alloying energies. The importance of properly accounting for the local atomic relaxations when constructing the potentials is emphasized. The observed principal features of the phase diagrams of the alloys are all well reproduced by this scheme. Furthermore, reasonable concentration dependences of the alloy lattice parameter and elastic constants are obtained. This leads us to suggest that fine details of the electronic structure may be less important in determining atomic structures than are more global parameters such as atomic sizes and binding energies.

Copyright/Permission Statement

©1990 American Physical Society. All rights reserved.

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Date Posted: 25 May 2016

This document has been peer reviewed.