About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
|
AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
|
Presentation Title |
Borides as Promising M2AX Phase Materials with High Elastic Modulus using Machine Learning and Optimization |
Author(s) |
Ashwin B. Mhadeshwar, Trupti Mohanty, Taylor Sparks |
On-Site Speaker (Planned) |
Trupti Mohanty |
Abstract Scope |
There is growing interest in novel MAX phase materials for various applications ranging from aircraft / spacecraft and defense to energy and electronics due to their unique combination of metallic and ceramic properties. Here, we present the evidence of high elastic modulus for boride-based M2AX phase materials using materials informatics, machine learning, and optimization. Specifically, an ensemble of gradient boosted machine learning models was developed to predict the elastic modulus from informatics-based structural features by leveraging a dataset of DFT-predicted elastic moduli for 223 M2AX phase materials (carbides and nitrides). Using Bayesian optimization, inverse modeling was carried out to maximize the model-predicted elastic modulus by identifying the optimal features. Finally, model predictions for 1080 various M2AX materials were generated to compare their features with the optimal features to identify potential novel promising materials. Our results support the possibility that borides can be a viable tertiary element for M2AX phases. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Computational Materials Science & Engineering, Modeling and Simulation |