Correlation between plastic rearrangements and local structure in a cyclically driven glass

TL;DR

This study investigates how local structural order parameters like excess two-body entropy and tetrahedrality correlate with particle rearrangements in a cyclically sheared glass, revealing that certain local structures predict plastic activity.

Contribution

It introduces a detailed analysis of local structural indicators predicting particle rearrangements in cyclically sheared glasses, highlighting the role of specific order parameters in dynamic heterogeneity.

Findings

Particles with higher $S_2$ and lower $n_{tet}$ are more prone to rearrangements.

Distinct local order outside shear bands shows high icosahedral clustering.

Rearrangement propensity correlates with local structural measures regardless of energy or strain.

Abstract

The correlation between local structure and the propensity for structural rearrangements has been widely investigated in glass forming liquids and glasses. In this paper we use the excess two-body entropy $S_2$ and tetrahedrality $\n_{tet}$ as the per-particle local structural order parameters to explore such correlations in a three-dimensional model glass subjected to cyclic shear deformation. We first show that for both liquid configurations and the corresponding inherent structures, local ordering increases upon lowering temperature, signaled by a decrease in the two-body entropy and an increase in tetrahedrality. When the inherent structures, or glasses, are periodically sheared athermally, they eventually reach absorbing states for small shear amplitudes, which do not change from one cycle to the next. Large strain amplitudes result in the formation of shear bands, within which particle motion is diffusive. We show that in the steady state, there is a clear difference in the local structural environment of particles that will be part of plastic rearrangements during the next shear cycle and that of particles that are immobile. In particular, particles with higher $S_2$ and lower $n_{tet}$ are more likely to go through rearrangements irrespective of the average energies of the configurations and strain amplitude. For high shear, we find very distinctive local order outside the mobile shear band region, where almost $30\%$ of the particles are involved in icosahedral clusters, contrasting strongly with the fraction of $<5\%$ found inside the shear band.