| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Ab-initio Molecular Dynamics Examination of Critical Steps for Molten Salt Corrosion of Stainless Steels |
| Author(s) |
Anton J. Schneider, Lin-Chieh Yu, Yongfeng Zhang |
| On-Site Speaker (Planned) |
Yongfeng Zhang |
| Abstract Scope |
Molten salts open new horizons for future nuclear technologies but also bring new challenges by corroding structural alloys. The corrosion is induced by impurities such as oxygen or moisture. The proposed mechanism for moisture induced corrosion involves dissociation of water molecules and formation of hydrogen chloride, which then oxidize metal atoms. Using ab-initio molecular dynamics (AIMD), we examined several critical steps in the proposed mechanism, including water dissociation and diffusion, and its reaction with metal atoms in FeCr facing a NaCl salt. The results showed that a water molecule did not dissociate from 1100K to 1600K, rather it diffused to the salt-metal interface, leading to direct formation of chromium oxide. In contrast, separately introduced OH- and H+ ions immediately recombined into a water molecule. Albeit the short AIMD simulation time, the results indicate that early-stage moisture induced molten salt corrosion may involve direct oxidation of Cr by water molecules. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Environmental Effects, |