Morphology evolution of magnesium facets: DFT and KMC simulations

Area of Science:

• Materials Science
• Electrochemistry
• Computational Materials Science

Background:

• Battery development hinges on understanding interface stability and morphological changes during ion stripping and deposition.
• Surface orientation significantly influences material behavior at interfaces, impacting battery performance and longevity.

Purpose of the Study:

• To investigate how surface orientation affects the energetics and growth mechanisms of magnesium deposition.
• To establish a comprehensive relationship between material properties and morphology evolution across various magnesium facets.

Main Methods:

• Utilizing density functional theory (DFT) to calculate surface properties.
• Employing kinetic Monte Carlo (kMC) simulations to model growth mechanisms.
• Examining workfunctions, surface energies, adsorption energies, interaction energies, diffusion barriers, and diffusion rates (k-rates) on multiple magnesium surface orientations ((0001), (101[combining macron]0), (101[combining macron]1), (112[combining macron]0), and (112[combining macron]1)).

Main Results:

• Detailed energetics and diffusion barriers were computed for different magnesium surface orientations.
• Morphology evolution was found to be strongly dependent on the specific surface facet.
• A comprehensive relationship connecting material properties to morphology evolution was established.

Conclusions:

• The study highlights the critical role of surface orientation in magnesium deposition and interface stability.
• It underscores the necessity of investigating all commonly present facets, not just the most stable one, for accurate battery development.
• Findings provide crucial insights for designing stable and efficient magnesium-based batteries.