|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||Active Corrosion Protection Surfaces Based on Layered Double Hydroxides Nanocontainers: A Computational Study
||Xuejiao Li, Christian Feiler, Tim Würger, Robert Meißner, Daniel Höche, Mikhail Zheludkevich
|On-Site Speaker (Planned)
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.
||Computational Materials Science & Engineering, Magnesium,