About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
First-principles Investigations of Corrosion Mechanisms of Lightweight Metals |
Author(s) |
Liang Qi, Mingfei Zhang, Louis Hector Jr., Aditya Sundar, Ganlin Chen |
On-Site Speaker (Planned) |
Liang Qi |
Abstract Scope |
Lightweight metals and alloys (such as Mg and Al alloys) may have poor corrosion resistance under service conditions. Here two examples of first-principles investigations of corrosion mechanisms of Mg and Al are presented. The first example is to design Mg alloys with built-in corrosion resistance. Corrosion can result from the coupling of the anodic dissolution of Mg and cathodic hydrogen evolution reaction (HER) on Fe-rich impurities. We designed thermodynamic criteria and used high-throughput first-principles computations to search a pool of 68 elements. Our results are in qualitative accord with recent experiments. The second example is to understand the chloride (Cl)-induced initiation mechanism of localized corrosion of Al alloys by investigating the thermodynamics of the substitutional adsorption of Cl at different types of surfaces sites on hydroxylated α–Al2O3 surfaces under aqueous electrochemical conditions. The adsorbed Cl significantly increases the thermodynamic driving force to initiate localized corrosion. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Environmental Effects, Thin Films and Interfaces |