| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Bridging Scale Gaps in Multiscale Materials Modeling in the Age of Artificial Intelligence
|
| Presentation Title |
First-principles models of solute-defect interactions in alloys |
| Author(s) |
Anirudh Raju Natarajan |
| On-Site Speaker (Planned) |
Anirudh Raju Natarajan |
| Abstract Scope |
Defects play a crucial role in determining the properties of a material. For instance, the interactions between alloying elements and defects can be related to material properties such as strength, kinetic transport coefficients, and microstructural stability. Phenomenological models that connect the atomistic interactions of defects with alloying elements to mesoscale material properties are thus invaluable tools for alloy designers. However, ab-initio inputs to phenomenological models that link solute-defect interactions to material properties are often difficult to compute. In this talk, we will describe a new method that leverages recent advances in machine-learning and atomistic modelling to rigorously compute solute-defect interaction energies from electronic structure calculations. We will show that our theory accurately predicts the properties of materials ranging from complex refractory alloys to lightweight alloys such as aluminium and magnesium alloys. Insights from our physics-based model will shed light on the relationships between alloy chemistry and material properties. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Machine Learning, Modeling and Simulation |