About this Abstract |
Meeting |
TMS Specialty Congress 2024
|
Symposium
|
2nd World Congress on Artificial Intelligence in Materials & Manufacturing (AIM 2024)
|
Presentation Title |
Unraveling the Mechanisms of Stability in CoMoFeNiCu High Entropy Alloys via Physically Interpretable Graph Neural Networks |
Author(s) |
Miguel Tenorio, James Chapman |
On-Site Speaker (Planned) |
James Chapman |
Abstract Scope |
High entropy alloys (HEA) have become a topic of significant interest due to their combinatorial nature. In particular, CoMoFeNiCu alloys have been studied extensively due to its reported superiority as a catalyst for ammonia decomposition. However, such reactions take place at elevated temperatures, leading to phase separation of the HEA. Here, we aim to understand the structural features of these HEA that are responsible for stability within the catalyst operational temperature range. To this end, we combine density functional theory (DFT) calculations with physics-inspired graph neural networks (GNN), to predict HEA stability. We show that by learning the mixing free energy with our GNN framework we can rank geometric HEA descriptors based on their importance towards stability. This work showcases the power of combining DFT with interpretable GNN to uncover design rules for complex materials with targeted properties, bridging the gap between simulations and experiments. |
Proceedings Inclusion? |
Definite: Other |