|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||Water Adsorption and Surface Atom Dissolution on Zn, Al, Ce Doped Mg Surfaces
||Qin Pang, Miao Song, Rajib Kalsar, Vineet V. Joshi, Peter V. Sushko
|On-Site Speaker (Planned)
In the current work, we investigate the role of Al, Zn and Ce elements in the initial stages of water adsorption on Mg surfaces and surface dissolution at the atomic scale. Density functional theory simulations reveal noticeable charge transfer between surface Mg and dopants, which affects energetics and configurations of the water adsorption. Water molecules are more stable on Mg sites near Zn and Al than on the pure Mg surface; the adsorption energies are even larger on the Mg sites close to two dopants on co-doped surfaces. However, the Ce site on the Ce-doped surface is the most stable site for adsorption of water. On clean surfaces, dopants decrease the stability of neighboring Mg atoms; with the notable exception of Zn, these dopants are more stable at the surface than the host Mg atoms. The effect of adsorbed water on the dissolution of surface atoms will be discussed.
||Magnesium, Modeling and Simulation,