Strength of 2D Glasses Explored by Machine-Learning Force Fields

TL;DR

This study uses a machine-learning force field to investigate the fracture mechanisms of 2D silica, revealing how atomic heterogeneity influences crack initiation and propagation, with implications for understanding glass strength.

Contribution

Developed a neural network force field for fracture (NN-F³) enabling detailed atomistic simulations of 2D silica's fracture behavior, bridging experimental observations and theoretical insights.

Findings

Void formation controls fracture initiation.

Disorder-trapping effect inhibits crack propagation.

Fracture patterns differ between crystalline and glassy regions.

Abstract

The strengths of glasses are intricately linked to their atomic-level heterogeneity. Atomistic simulations are frequently used to investigate the statistical physics of this relationship, compensating for the limited spatiotemporal resolution in experimental studies. However, theoretical insights are limited by the complexity of glass structures and the accuracy of the interatomic potentials used in simulations. Here, we investigate the strengths and fracture mechanisms of 2D silica, with all structural units accessible to direct experimental observation. We develop a neural network force field for fracture (NN-F$^{3}$) based on the deep potential-smooth edition (DeepPot-SE) framework. Representative atomic structures across crystals, nanocrystalline, paracrystalline, and continuous random network glasses are studied. We find that the virials or bond lengths control the initialization of bond-breaking events, creating nanoscale voids in the vitreous network. However, the voids do not necessarily lead to crack propagation due to a disorder-trapping effect, which is stronger than the lattice-trapping effect in a crystalline lattice and occurs over larger length and time scales. Fracture initiation proceeds with void growth and coalescence, and advances through a bridging mechanism. The fracture patterns are shaped by subsequent trapping and cleavage steps, often guided by voids forming ahead of the crack tip. These heterogeneous processes result in atomically smooth facets in crystalline regions and rough, amorphous edges in the glassy phase. These insights into 2D crystals and glasses, both sharing SiO$_{2}$ chemistry, highlight the pivotal role of atomic-level structures in determining fracture kinetics and path selection in materials.