About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Predictive Alloy Thermodynamics from Atomistic Simulations |
| Author(s) |
Rodrigo Freitas |
| On-Site Speaker (Planned) |
Rodrigo Freitas |
| Abstract Scope |
Atomistic simulations can now combine electronic-structure fidelity with the length and time scales needed to treat alloy thermodynamics with far fewer physical approximations. In this talk, I will discuss how my group builds on this capability to make alloy thermodynamics more predictive, from the training of machine-learning interatomic potentials to the calculation of phase diagrams. We reduce key approximations in this workflow, validate the resulting predictions against experiment, and use thermodynamic models to correct systematic errors inherited from density-functional theory. Together, these advances show that atomistic simulations are becoming quantitative tools for alloy thermodynamics, while also defining the methodological gaps that must close before phase stability can be predicted reliably across composition, temperature, and chemistry. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Phase Transformations |