| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Magnesium Technology
|
| Presentation Title |
Active Corrosion Protection Surfaces Based on Layered Double Hydroxides Nanocontainers: A Computational Study |
| Author(s) |
Xuejiao Li, Christian Feiler, Tim Würger, Robert Meißner, Daniel Höche, Mikhail Zheludkevich |
| On-Site Speaker (Planned) |
Xuejiao Li |
| Abstract Scope |
Effective protective coatings are an essential component of magnesium-based engineering materials. Layered double hydroxides (LDHs) depict a promising approach to realize an active corrosion protection of Mg alloys as they can act as nanocontainers for corrosion inhibitors whereas the anion-exchange of intercalated inhibitors and the simultaneous uptake of aggressive anions (like chloride) is key to inhibit corrosion.[1,2]
Although LDHs have been extensively characterized experimentally [1,3,4,5], some mechanistic details still have to be elucidated. Towards this end, we present a computational investigation by a combination of density functional theory and molecular dynamics simulations to unravel details for various Al-Mg-LDH systems that are not accessible by experiments. We investigate the hydration state of LDHs as this property directly affects the anion-exchange behavior. Naturally, understanding these dynamic phenomena for different LDHs is a crucial step towards the prediction of their anion-exchange capacities, unlocking pathways to select effective corrosion inhibitors.
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| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Magnesium, |