About this Abstract |
Meeting |
2024 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 |
J-4: Development of Machine Learning Interatomic Potentials for Complex Ceramics |
Author(s) |
Kimia Ghaffari, Salil Bavdekar, Douglas Spearot, Ghatu Subhash |
On-Site Speaker (Planned) |
Kimia Ghaffari |
Abstract Scope |
Due to unprecedented innovations in computing power, data-driven methods like Machine Learning (ML) have risen in popularity in the field of solid mechanics. Specifically, Neural Networks (NNs) are deep learning methods that can leverage the flexibility of biological neural pathways to learn the potential energy surface (i.e. interatomic potential) of complex, highly covalent materials in extreme environments. The development of such interatomic potentials (IP) is non-trivial and requires further investigations. This work details the development of an NN-based IP for boron carbide (B4C), specifically training data generation, model selection, and model validation. The breadth of literature available on B4C allows for development and thorough validation of the ML IP. Preliminary results indicate a run-time near 100x speed increase in NN-based IP shock simulations as compared to traditional ReaxFF-based simulations. This increase in efficiency can radically improve the predictability and accuracy of computational investigations previously unattainable with conventional approach. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Machine Learning, Modeling and Simulation |