Predicting orientation-dependent plastic susceptibility from static structure in amorphous solids via deep learning

It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotationally non-invariant local structure representation that enables different predictions for different loading orientations, which is found essential for high-fidelity prediction of the propensity for stress-driven shear transformations. This novel structure representation, when combined with convolutional neural network (CNN), a powerful deep learning algorithm, leads to unprecedented accuracy for identifying atoms with high propensity for shear transformations (i.e., plastic susceptibility), solely from the static structure in both two- and three-dimensional model glasses. The data-driven models trained on samples at one composition and a given processing history are found transferrable to glass samples with different processing histories or at different compositions in the same alloy system. Our analysis of the new structure representation also provides valuable insight into key atomic packing features that influence the local mechanical response and its anisotropy in glasses. Predicting a priori local defects in amorphous materials remains a grand challenge. Here authors combine a rotationally non-invariant structure representation with deep-learning to predict the propensity for shear transformations of amorphous solids for different loading orientations, only given the static structure.

Automated summary

A novel local structure representation combined with deep learning algorithm enables accurate prediction of shear transformations in amorphous solids for different loading orientations with unprecedented accuracy.