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cond-mat.mtrl-sci2025★ 23 cited
Designing cobalt-free face-centered cubic high-entropy alloys: A strategy using d-orbital energy level
Yulin Li, Artur Olejarz, Lukasz Kurpaska +4
High-entropy alloys (HEAs) are promising materials for high-temperature structural applications such as nuclear reactors due to their outstanding mechanical properties and thermal…
cond-mat.mtrl-sci2025
Dynamical pathways for the interaction of O2, H2O, CH4, and CO2 with a-alumina surfaces: Density functional tight-binding calculations
F. J. Dominguez-Gutierrez, Amil Aligayev, Wenyi Huo +3
In this study, we investigated the physisorption mechanisms of O2, H2O, CH4, and CO2 molecules on alumina and their effect on electronic properties. We employed quantum-classical m…