title: Molecular dynamics simulations of supercooled and amorphous Co(100-x)Zr(x): atomic mobilities and structural properties
abstract: Molecular dynamics simulations are reported on Co(100-x)Zrx in the complete range of compositions. The simulations are based on Hausleitner-Hafner potentials. For the glassy states of the alloys, a comparison of simulated pair-correlation functions with experimental data is presented. Diffusivities were evaluated for the liquid and supercooled melt from isothermal simulation runs. Therefrom a strong dependency on alloy composition is found for the critical temperature T(c)(x) of the mode-coupling theory. Lines of constant averaged diffusivity in the supercooled melts scale closely with this temperature. The ratio of the component diffusivities shows a more involved variation with temperature and composition. These variations reflect differences in the amorphous structure of the alloys, which are quantified in terms of the chemical short-range-order at the level of tetrahedral clusters.
authors.affiliation: Institut fur Materialphysik der Universitat Gottingen and SFB 345, Hospitalstrasse 3/5, D-37073 Gottingen, Germany.
authors.initials: UK
authors.lastname: Rossler
authors.initials: H
authors.lastname: Teichler