About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Chemistry and Physics of Interfaces
|
Presentation Title |
Fundamental Corrosion Mechanisms at the Mg-water Interface: An Ab Initio Approach |
Author(s) |
Mira Todorova, Sudarsan Surendralal, Florian Deissenbeck, Stefan Wippermann, Joerg Neugebauer |
On-Site Speaker (Planned) |
Mira Todorova |
Abstract Scope |
Many of the challenges we face today in relation to electro-catalysis, fuel cells, corrosion, battery materials, and others, centre around our understanding of the processes taking place at solid/liquid interfaces. Targeted design and optimisation of desired functionalities critically relies on understanding, quantifying and ultimately controlling the occurring processes already at the scale of atoms and molecules. Our recent methodological advances, such as the development of an efficient computational electrode [Phys. Rev. Lett. 120, 246801 (2018)] and a thermopotentiostat [Phys. Rev. Lett. 126, 136803 (2021)], enable realistic calculations of electrified solid/liquid interfaces under potential control and provide us with unprecedented insights into the occurring atomic scale processes. This presentation will focus on the electrochemical Mg/H2O system, discussing the initial stages of Mg corrosion under anodic conditions, in particular Mg dissolution and oxide formation. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Magnesium, Modeling and Simulation |