Efficient sampling method for multi-component ZrCu(Al) metallic glasses

TL;DR

This paper introduces a hybrid MD and Variance-Constrained Semi-Grand Canonical method to generate realistic multi-component metallic glass samples at supercooled states, aligning well with experimental data.

Contribution

The paper presents a novel hybrid simulation approach that enables realistic modeling of complex metallic glasses at supercooled states, surpassing limitations of conventional MD.

Findings

Enhanced relaxation in metallic glasses using the hybrid method

Good agreement with experimental properties of ZrCuAl and ZrCu glasses

Framework applicable to other complex metallic glass systems

Abstract

We investigate multi-component metallic glass systems using a hybrid Molecular Dynamics (MD) and Variance-Constrained Semi-Grand Canonical approach. This method enables us to generate samples with properties consistent with experimental observations, at deeply supercooled states that are typically inaccessible with conventional MD simulations. Using a realistic interatomic potential, we investigate the dynamics, kinetic stability, and rheology of a ZrCuAl metallic glass, together with the widely studied ZrCu system, in the low-temperature glassy regime, specifically, for ZrCu below its experimental glass-transition temperature. Our results demonstrate how the hybrid method enhances relaxation and provides a generic framework for modeling realistic complex metallic glasses in close agreement with experimental observations.