Harnessing graph convolutional neural networks for identification of glassy states in metallic glasses

EJ Gurniak and SY Yuan and XZ Ren and PS Branicio, COMPUTATIONAL MATERIALS SCIENCE, 244, 113257 (2024).

DOI: 10.1016/j.commatsci.2024.113257

Graph Convolutional Neural Networks (GCNNs) have emerged as powerful tools for analyzing materials. In this study, we employ GCNNs to examine structural characteristics of CuZr metallic glasses (MGs) and identify their states. We use molecular dynamics to simulate the quenching process of CuZr, using cooling rates ranging from 109 to 1015 K/s to produce six unique glassy states. For each state, we create a dataset comprising 1,800 distinct samples. We evaluate the effectiveness of various GCNNs, including Graph Attention Neural Network (GANN), Graph Sample and AggreGatE (GraphSAGE), Graph Isomorphism Network (GIN), and Relational Graph Convolutional Neural Network (RGCN). GANN and GraphSAGE demonstrate comparable performance, achieving an overall accuracy of 81 % in classifying the MG states. These results underscore the potential of GCNNs to detect subtle structural variances in disordered materials and point to broader application of deep learning in the analysis of MGs and other amorphous substances.

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