Local order and dynamic properties of liquid AuxSi1-x alloys by molecular dynamics simulations
N Jakse and TLT Nguyen and A Pasturel, JOURNAL OF CHEMICAL PHYSICS, 137, 204504 (2012).
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. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4767777
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