About this Abstract |
Meeting |
2024 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 |
Thermodynamics and Kinetics of Point Defects in Alloys: A Physics-informed Machine Learning Approach |
Author(s) |
Anjana Anu Talapatra |
On-Site Speaker (Planned) |
Anjana Anu Talapatra |
Abstract Scope |
Desirable properties of multi-component alloys, such as
corrosion, high-temperature oxidation are highly sensitive to the formation and migration of point defects such as vacancies and interstitials. Point defect formation, diffusion and the associated energy barriers are governed by the interactions between individual and/or groups of atoms. In this work, we use Machine learning algorithms in tandem with molecular dynamics based Nudged Elastic Band calculations to learn the composition- and configuration-dependent formation energies and migration barriers for vacancies and interstitials. We train deep neural network models using numerical representations of the local configurational environment and also implement a physics-informed approach to implement the detailed balance criterion. We discuss various scenarios including i) comparison of results using relaxed as well as unrelaxed geometries, ii) multiple methods to implement the detailed balance criteria iii) compositional complexity by comparing defect energetics in binary and multi-component alloys and iv) the energetics of vacancies and point-defects. |
Proceedings Inclusion? |
Planned: |
Keywords |
Other, Machine Learning, Modeling and Simulation |