Title:	DFT simulations of surface reactivity and corrosion inhibition in magnesium
DNr:	NAISS 2025/5-484
Project Type:	NAISS Medium Compute
Principal Investigator:	Dmytro Orlov <dmytro.orlov@lth.lu.se>
Affiliation:	Lunds universitet
Duration:	2025-09-25 – 2026-10-01
Classification:	20506 10403 10304
Homepage:	https://www.material.lth.se/research/
Keywords:

Abstract

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 and simulation 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. Namely, in this continuation project we plan to (i) use a new pseudopotential elaborated by us recently [“Tailored pseudopotentials for magnesium surface core level shift calculations”, Z. Xing, D. Orlov and E. Schröder, Physical Review Materials 2024, 8 (12) p.123801, DOI: 10.1103/PhysRevMaterials.8.123801]; (ii) continue the simulation of Mg exposed to higher doses of oxygen beyond one monolayer published recently [“Exploring the evolution of magnesium oxidation mechanisms by density functional theory”, Z. Xing, D. Orlov and E. Schröder, Surface Science 2025 (761) p.122806, DOI: 10.1016/j.susc.2025.122806], and (iii) initiate the simulation of Mg exposure to water molecules as well as coatings to inhibit degradation. Our principal researcher on the project, a PhD student has graduated in May 2025, but we have two new students to continue the efforts now, and plan to add one or two masters students during the next year. Therefore, we ask to keep the resources allocated in previous project at the same level.