3 papers
cond-mat.mtrl-sci2026
Data-driven body-centered cubic phase prediction in cobalt free high-entropy alloys
Xuliang Luo, Yulin Li, Tero Mäkinen +3
High-entropy alloys (HEAs) are known for superb combination of performance attributes, making them ideal for advanced applications, e.g., nuclear engineering. The concept of cobalt…
cond-mat.mtrl-sci2025
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…