title: Local order and dynamic properties of liquid Au(x)Si(1-x) alloys by molecular dynamics simulations.
abstract: 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.
authors.affiliation: Sciences et Ingénierie des Matériaux et Procédés (SIMAP), Grenoble INP, UJF-CNRS 1130, rue de la Piscine, BP 75, 38402 Saint-Martin d'Hères Cedex, France.
authors.forename: N
authors.initials: N
authors.lastname: Jakse
authors.forename: T L T
authors.initials: TL
authors.lastname: Nguyen
authors.forename: A
authors.initials: A
authors.lastname: Pasturel