| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Innovations in Energy Materials: Unveiling Future Possibilities of Computational Modelling and Atomically Controlled Experiments
|
| Presentation Title |
Ab Initio Models for the Prediction of Corrosion-Passivation Behavior in Aqueous Media |
| Author(s) |
Rachel Gorelik, Arunima K Singh |
| On-Site Speaker (Planned) |
Rachel Gorelik |
| Abstract Scope |
With corrosion remaining a significant economic issue, the ability to a priori predict the kinetics of material corrosion in a high-throughput manner remains an important consideration in a wide range of energy applications which employ aqueous environments. To address this challenge, we have developed an ab initio-kinetic model (AKM) for predicting material stability by combining electronic structure and atomistic methods with a kinetic passivation model called the Point Defect Model (PDM). We explore and redefine PDM’s previously ad hoc parameters and present a viable approach to automating AKM in elemental materials with fully first principles methods. We then evaluate the efficacy of this non-empirical framework in predicting the growth rate of passivation films by applying it to four metal-oxide systems with available experimental data on film growth. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Energy Conversion and Storage, Thin Films and Interfaces |