Elementary plastic events in amorphous silica

TL;DR

This study investigates atomic-scale plastic instabilities in silica glass under shear, identifying two distinct elementary events and linking them to eigenvalue drops in the Hessian matrix, enhancing understanding of amorphous plasticity.

Contribution

It reveals two types of elementary plastic events in silica glass and connects them to Hessian eigenvalues and eigenvectors, advancing modeling of amorphous plasticity.

Findings

Identified two plastic events: atomic rearrangement and bond breaking.

Plastic events correlate with Hessian eigenvalue drops.

Eigenvectors predict failure loci with Eshelby-like patterns.

Abstract

Plastic instabilities in amorphous materials are often studied using idealized models of binary mixtures that do not capture accurately molecular interactions and bonding present in real glasses. Here we study atomic scale plastic instabilities in a three dimensional molecular dynamics model of silica glass under quasi-static shear. We identify two distinct types of elementary plastic events, one is a standard quasi-localized atomic rearrangement while the second is a bond breaking event that is absent in simplified models of fragile glass formers. Our results show that both plastic events can be predicted by a drop of the lowest non-zero eigenvalue of the Hessian matrix that vanishes at a critical strain. Remarkably, we find very high correlation between the associated eigenvectors and the non-affine displacement fields accompanying the bond breaking event, predicting the locus of structural failure. Both eigenvectors and non-affine displacement fields display an Eshelby-like quadrupolar structure for both failure modes, rearrangement or bond-breaking. Our results thus clarify the nature of atomic scale plastic instabilities in silica glasses providing useful information for the development of mesoscale models of amorphous plasticity.