Insights from the quantitative calibration of an elasto-plastic model from a Lennard-Jones atomic glass

TL;DR

This study compares atomistic and mesoscale elasto-plastic models of amorphous solids, calibrating the latter to replicate macroscopic and local behaviors, and identifies key physical parameters like shear transformation size.

Contribution

It introduces a quantitative calibration method for mesoscale elasto-plastic models based on atomistic data, linking model parameters to physical shear transformation sizes.

Findings

Macroscale response can be quantitatively matched with proper parameters.

Calibrated local yield stresses show qualitative agreement at coarse scales.

The model reproduces the Bauschinger effect, indicating anisotropic plasticity.

Abstract

We compare the macroscopic and the local plastic behavior of a model amorphous solid based on two radically different numerical descriptions. On the one hand, we simulate glass samples by atomistic simulations. On the other, we implement a mesoscale elasto-plastic model based on a solid-mechanics description. The latter is extended to consider the anisotropy of the yield surface via statistically distributed local and discrete weak planes on which shear transformations can be activated. To make the comparison as quantitative as possible, we consider the simple case of a quasistatically driven two-dimensional system in the stationary flow state and compare mechanical observables measured on both models over the same length scales. We show that the macroscale response, including its fluctuations, can be quantitatively recovered for a range of elasto-plastic mesoscale parameters. Using a newly developed method that makes it possible to probe the local yield stresses in atomistic simulations, we calibrate the local mechanical response of the elasto-plastic model at different coarse-graining scales. In this case, the calibration shows a qualitative agreement only for an optimized subset of mesoscale parameters and for sufficiently coarse probing length scales. This calibration allows us to establish a length scale for the mesoscopic elements that corresponds to an upper bound of the shear transformation size, a key physical parameter in elasto-plastic models. We find that certain properties naturally emerge from the elasto-plastic model. In particular, we show that the elasto-plastic model reproduces the Bauschinger effect, namely the plasticity-induced anisotropy in the stress-strain response. We discuss the successes and failures of our approach, the impact of different model ingredients and propose future research directions for quantitative multi-scale models of amorphous plasticity.