Nallathambi, V.; Puthussery, A. J.; Mingers, A. M.; Stuckert, R.; Olean-Oliveira, A.; Reichenberger, S.; Raabe, D.; Čolić, V.; Gault, B.; Barcikowski, S.: Controlling metastability through annealing of high-entropy nanoalloy electrocatalysts to boost performance towards the oxygen evolution reaction. Physical Chemistry Chemical Physics, p. - (2026)
Bu, Y.; Li, K.; Ma, Y.; Liang, Z.; Jianliang, Z.; Raabe, D.: Atomistic view of green steel: simulation of early-stage direct reduction of wüstite (FeO) by hydrogen. Chemical Engineering Science 326, 123611 (2026)
Trinca, A.; Verdone, N.; Özgün, Ö.; Ma, Y.; Filho, I.; Raabe, D.; Vilardi, G.: Sustainable ironmaking from low-grade iron ores: A kinetic study on thermal decomposition and reduction of iron (II) oxalate. Journal of Environmental Chemical Engineering 13 (6), 119573 (2025)
Oxides find broad applications as catalysts or in electronic components, however are generally brittle materials where dislocations are difficult to activate in the covalent rigid lattice. Here, the link between plasticity and fracture is critical for wide-scale application of functional oxide materials.
In this project we conduct together with Dr. Sandlöbes at RWTH Aachen and the department of Prof. Neugebauer ab initio calculations for designing new Mg – Li alloys. Ab initio calculations can accurately predict basic structural, mechanical, and functional properties using only the atomic composition as a basis.