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Article Dans Une Revue Journal of Chemical Physics Année : 2012

Local order and dynamic properties of liquid AuxSi1-x alloys by molecular dynamics simulations.

Résumé

Molecular dynamics simulations are performed to examine structural and dynamic properties of liquid Au-Si alloys around the eutectic composition, with interactions described via a modified embedded-atom model suitable for the liquid properties. The local structure as defined by the partial pair-correlation functions, coordination numbers, and partial structure factors is found to display a strong evolution with composition. In addition, a structural study using a three-dimensional pair-analysis technique evidences a strong evolution of the icosahedral short-range order over the range of concentrations, 0 < x(Si) < 0.5. In examining the dynamic properties of these alloys, we show a strong interplay between the structural changes and the evolution of the self-diffusion coefficients as a function of composition.

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Matériaux
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Dates et versions

hal-00781299 , version 1 (25-01-2013)

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N. Jakse, T.L.T. Nguyen, A. Pasturel. Local order and dynamic properties of liquid AuxSi1-x alloys by molecular dynamics simulations.. Journal of Chemical Physics, 2012, 137 (20), ⟨10.1063/1.4767777⟩. ⟨hal-00781299⟩
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