MODE-COUPLING THEORY AND THE GLASS-TRANSITION IN MOLECULAR-DYNAMICS SIMULATED NIZR

Molecular dynamics (MD) simulations for a NiZr model adapted to Hausle itner-Hafner interatomic potentials are analyzed within the mode coupl ing theory (MCT). Fitting numerical solutions of the (modified) schema tic MCT equation with the self-intermediate scattering function of the MD system demonstrates unambiguously the transition scenario from liq uidlike to nearly arrested behavior predicted by the MCT as precursor of the glass transition (around 1120 K for the present NiZr model).