BIOENGINEER

First-principles calculations map how H2 and CO adsorb on Ni surfaces

A first-principles study has mapped the adsorption configurations and energetics of H2 and CO on the low-index (100), (110), ...
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Structures and mechanical properties of high-entropy carbides ceramics calculated based on first-principles

This review paper published in AI & Materials explores the implementation of first-principles calculation method within high-entropy carbides ceramics (HECCs) research, specifically examining its role ...
BIOENGINEER

TC4 titanium oxidation shifts toward Al-rich scale at 700 °C

Experiments and first-principles calculations indicate that TC4 titanium’s slower oxidation at 700 °C is associated with ...