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1990

Metallurgy

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Many-Body Potentials And Atomic-Scale Relaxations In Noble-Metal Alloys, Graeme J. Ackland, Vaclav Vitek May 1990

Many-Body Potentials And Atomic-Scale Relaxations In Noble-Metal Alloys, Graeme J. Ackland, Vaclav Vitek

Departmental Papers (MSE)

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 ...