Regensburg 2004 – scientific programme

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DF: Dielektrische Festkörper

DF 3: Gl
äser I (gemeinsam FV DF/DY)

DF 3.5: Talk

Tuesday, March 9, 2004, 11:00–11:15, H23

Structure and dynamics of Al–Ni melts: Computer simulations studies — •Jürgen Horbach, Subir Kumar Das, and Kurt Binder — Institut für Physik, Johannes Gutenberg-Universität, Staudingerweg 7, D-55099 Mainz

A combination of Monte Carlo (MC) and Molecular Dynamics (MD) computer simulation techniques is used to study the structure and dynamics of Al–Ni melts. As a model to describe the interactions between the atoms we use an embedded atom potential that was recently proposed by Mishin et al. [Phys. Rev. B 65, 224114 (2002)]. Monte Carlo simulations in the semigrandcanonical ensemble yield well–equilibrated configurations that are used in MD runs to study structural and dynamic properties. For the case of Al₄Ni we demonstrate that our simulation is in very good agreement with the static structure factor and the diffusion constants as measured recently with neutron scattering by Meyer et al. We give an interpretation of the prepeak that appears in the total static structure factor of Al rich melts around 1.3 Å⁻¹. Furthermore we analyze the dynamics of Al₄Ni by means of mode coupling theory and we discuss the possibility of a fluid–fluid phase separation in Al–Ni mixtures.