Continuation of DFT simulations of surface reactivity phenomena in magnesium
Title: Continuation of DFT simulations of surface reactivity phenomena in magnesium
DNr: SNIC 2022/5-388
Project Type: SNIC Medium Compute
Principal Investigator: Dmytro Orlov <>
Affiliation: Lunds universitet
Duration: 2022-09-01 – 2023-09-01
Classification: 20506 10403 10304


Magnesium (Mg) is an hcp metal, which has both high structural efficiency and high reactivity. Its development is critical for the development of sustainable and circular economy solutions in Sweden and beyond with applications spanning from lightweight components automotive and aerospace sectors to biodegradable medical implants to hydrogen storage in energy. All these strongly depend on surface reactivity phenomena in Mg that are surprisingly poorly understood. The density functional theory (DFT) and related methods are effective ways to study various phenomena and process mechanisms including those at the interface of solid surface various environments. In combination with our recent experimental results on the crystallographic dependence of surface reactivity of Mg in gaseous and aqueous media, the use of modern DFT simulation methods should allow major advancements in the engineering applications having tight control over Mg degradation. Of particular focus in this project will be the continuation of our efforts on computational DFT calculations facilitating the interpretation of our experimental results from high-resolution x-ray photoelectron spectroscopy (XPS) work using synchrotron radiation sources.