Molecular Dynamics Simulation on a Metallic Glass Ni$_{0.2}$Zr$_{0.8}$-System: Non-Ergodicity Parameter

TL;DR

This study uses molecular dynamics simulations to analyze the non-ergodicity parameter in a Ni-Zr metallic glass system, validating mode-coupling theory predictions about the glass transition and critical temperature.

Contribution

It provides a computational approach to determine the critical temperature and non-ergodicity parameter in metallic glasses, confirming theoretical predictions with simulation data.

Findings

Critical temperature $T_c$ matches theoretical predictions.

Diffusion coefficients agree with mode-coupling theory.

Non-ergodicity parameter is consistent with structure factor analysis.

Abstract

At the present paper we have computed non-ergodicity paramater from Molecular Dynamics (MD) Simulation data after the mode-coupling theory (MCT) for a glass transition. MCT of dense liquids marks the dynamic glass-transition through a critical temperature $T_c$ that is reflected in the temperature-dependence of various physical quantities. Here, molecular dynamics simulations data of a model adapted to Ni$_{0.2}$Zr$_{0.8}$ are analyzed to deduce $T_c$ from the temperature-dependence of corresponding quantities and to check the consistency of the statements. Analyzed is the diffusion coefficients. The resulting values agree well with the critical temperature of the non-vanisihing non-ergodicity parameter determined from the structure factors in the asymptotic solution of the mode-coupling theory with memory-kernels in ``One-Loop'' approximation.