About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
|
Presentation Title |
Generalizable Graph Neural Network to Describe the Local Atomic Environment in High Entropy Alloys |
Author(s) |
Yi Yao, Lin Li |
On-Site Speaker (Planned) |
Yi Yao |
Abstract Scope |
The unique and superior properties of high entropy alloys (HEAs) arise from their complex local atomic environments, posing a challenge in representing these environments at the nanoscale. In this study, we employ graph structures to represent the local atomic environment in HEAs and utilize graph neural networks (GNNs) to extract features from the graph structure and map them to local potential energy. We systematically investigate the influence of different graph representations and convolutional layers in GNN models. Our results highlight that the 3D-distance edge representation, which breaks rotation invariance, preserve more information about the local atomic environment and local crystal structure, yielding significant improvements in model performance. Additionally, the GNN model exhibits excellent model generalizability, as demonstrated through leave-one-alloy-out validation in two representative HEA systems. Our work suggests that harnessing GNN models to represent local atomic environments provides a promising avenue for unraveling hidden structure and property relationship in HEAs. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, High-Entropy Alloys, |