Determining Critical TemperatureTcin a Molecular Dynamics-Simulated Glass Forming Ni0.8Zr0.2-System

摘要

In this paper molecular dynamics computer simulations is used to investigate a critical temperature Tc for a dynamical glass transition as proposed by the mode-coupling theory (MCT) of dense liquids in a glass forming Ni0.8Zr0.2-system. The critical temperature Tc are analyzed from different quantities and checked the consistency of the estimated values, i.e. from (i) the non-vanishing nonergodicity parameters as asymptotic solutions of the MCT equations in the arrested state, (ii) the gm-parameters describing the approach of the melt towards the arrested state on the ergodic side, (iii) the diffusion coefficients in the melt. The resulting Tc values are found to agree within about 10-15 %.