About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
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AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
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Presentation Title |
Physics-Based Priors for Phase Classification in Alloy Design |
Author(s) |
Brent G. Vela, Danial Khatamsaz, Raymundo Arróyave |
On-Site Speaker (Planned) |
Brent G. Vela |
Abstract Scope |
Alloy design necessitates a comprehensive consideration of multiple design spaces and constraints. Traditional approaches focus solely on property optimization, overlooking the complexity of satisfying various constraints, including binary constraints like phase stability at specified temperatures. Experimental validation further complicates the process. This study addresses these challenges by framing alloy design as a constraint-satisfaction problem within the union of diverse design spaces. Building on previous methodologies, we propose equipping Gaussian Process Classifiers (GPCs) with physics-informed prior mean functions to model the boundaries of feasible design spaces. Specifically, we present two case studies: firstly, employing modified Hume-Rothery rules coupled with high-fidelity CALPHAD phase stability predictions, and secondly, utilizing CALPHAD as a prior for solid-solution phase stability, augmented by a publicly available XRD dataset for validation. By integrating physics-based insights into the classification process, this approach offers a promising avenue for efficient alloy design, leveraging prior information for both objectives and constraints. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Computational Materials Science & Engineering, Phase Transformations |