About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
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Symposium
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AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
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Presentation Title |
Machine-Learning Structural Stability of Complex Intermetallic Phases |
Author(s) |
Mariano Forti, Ralf Drautz, Thomas Hammerschmidt |
On-Site Speaker (Planned) |
Mariano Forti |
Abstract Scope |
Understanding the precipitation of topologically close-packed (TCP) phases in superalloys is crucial for designing high-temperature materials. The complexity of these intermetallic compounds, often with up to ten elements, makes exhaustive sampling by density functional theory (DFT) calculations impractical. For instance, computing the convex hull of the R phase with 11 inequivalent lattice sites would require N^11 DFT calculations in an N-component system.
We address this challenge by integrating machine learning (ML) techniques with local atomic environment descriptors of TCP phases.
We employ bond order potential and atomic cluster expansion descriptors which retain structural and electronic information.
Our ML models accurately predict the relative stability of TCP phases in binary and ternary systems, even with small training datasets.
We also explore knowledge-based feature selection strategies to manage the exponentially growing number of features in multicomponent systems, enabling predictions for the convex hull of the R phase in the Cr-Co-W system. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, High-Temperature Materials, Machine Learning |