Next continuation of DFT simulations of surface reactivity phenomena in magnesium

NAISS 2023/5-356


NAISS Medium Compute

Principal Investigator:

Dmytro Orlov


Lunds universitet

Start Date:


End Date:


Primary Classification:

20506: Metallurgy and Metallic Materials

Secondary Classification:

10403: Materials Chemistry

Tertiary Classification:

10304: Condensed Matter Physics



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. Namely, in this continuation project we plan to (i) complete re-calculations for a first paper, which is on track to be submitted to a refereed journal in September 2023; and (ii) to expand the elaborated model for the simulation of Mg exposure to higher doses of oxygen as well as water molecules. Such simulations demand working with larger systems, i.e. more demanding for computational power. Furthermore, our principal researcher on the project, a PhD student, will be in the last year of his studies and hence in extreme need of completing the final calculations. Our last project had an allocation of 60 x 1000 core-h/month from 2022-09-01, increased to 80 x 1000 core-h/month from 2023-03-01 until 2023-09-01 on Tetralith at NSC. However, these were still found somewhat insufficient for our needs. Therefore, we ask for somewhat more resources than was allocated in previous project.