Abstract
Using ab initio molecular dynamics simulations, we study structural and dynamic properties of liquid Al-Ni alloys at T = 1795 K as a function of concentration. From partial pair-correlation functions and Bhatia-Thornton structure factors, we show a non-linear composition dependence of chemical short-range order. Additional analysis based on three-dimensional pair-analysis techniques evidences a strong interplay between icosahedral short-range order and chemical short-range order in the Ni-rich range. In examining transport properties like self-diffusion and inter-diffusion coefficients, we demonstrate a close relationship between the structural changes and the non-linear evolution of dynamic properties as a function of composition.
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