Abstract
We develop a generic strategy and simple numerical models for multicomponent metallic glasses for which the swap MonteCarlo algorithm can produce highly stable equilibrium configurations equivalent to experimental systems cooled more than 10^{7} times slower than in conventional simulations. This paves the way for a deeper understanding of the thermodynamic, dynamic, and mechanical properties of metallic glasses. As first applications, we considerably extend configurational entropy measurements down to the experimental glass temperature, and demonstrate a qualitative change of the mechanical response of metallic glasses of increasing stability toward brittleness.
Highlights
Glasses are obtained by cooling liquids into amorphous solids [1]. This process involves a rapidly growing relaxation time, making it difficult to investigate the nature of the glass transition in equilibrium [2, 3]
Model metallic glasses are widely used because they are simpler than molecular liquids to understand the basic mechanisms of the glass transition and accompany practical applications
The swap Monte Carlo algorithm has enabled the production of highly stable configurations for models of continuously polydisperse soft and hard spheres [6, 7]
Summary
Perspectives–The multi-component models for metallic glasses developed here can be efficiently thermalised via swap Monte Carlo simulations down to temperatures that are not currently accessible to conventional simulation techniques and are comparable to the experimental glass transition. These models fill the gap between experimental and numerical works. Immediate applications concern further analysis of thermodynamic, dynamical, and mechanical properties of the stable configurations obtained here, to address questions regarding the Kauzmann temperature, the validity of the Adam-Gibbs relation (see SM for an initial attempt) and a microscopic description of shear band formation and failure in metallic glasses.
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