Jakse N, Pasturel A
Sciences et Ingénierie des Matériaux et Procédés, UMR CNRS 5266, Grenoble, Université Alpes, BP 75, 38402 Saint-Martin d'Hères Cedex, France.
J Chem Phys. 2015 Aug 28;143(8):084504. doi: 10.1063/1.4928975.
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.
