About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Developing a First-Principles-Based Electrochemical Stability Workflow for the Prediction of Passivation Kinetics |
| Author(s) |
Rachel Gorelik, Arunima K Singh |
| On-Site Speaker (Planned) |
Rachel Gorelik |
| Abstract Scope |
Materials often undergo long-term exposure to aqueous and/or acidic electrochemical conditions for a variety of applications, such as water desalination, fuel cells, naval fleet, and others, under conditions which can be conducive towards material degradation. Though material stability has a critical impact on material performance, there is still a dearth of models that can feasibly predict a material's corrosion-passivation behavior without the employment of empirical parameters or fitting. In this work, we address this gap through the development of an ab initio-kinetic model (AKM), which integrates an existing empirical passivation growth theory (Point Defect Model) into a non-empirical first principles-based framework. We apply AKM to modeling the passivation growth of six common metal-film systems, obtaining strong agreement and correct orders of magnitude to experimental data. Finally, we integrate AKM into an automatable workflow for any metal-oxide system, which will be made openly available as a python workflow package. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Thin Films and Interfaces |