Browsing Physics (Scholarly Publications) by Subject "ZrB2"
Now showing items 1-2 of 2
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Atomistic simulations of surface reactions in ultra-high-temperature ceramics: O2, H2O and CO adsorption and dissociation on ZrB2 (0001) surfaces
(2021)Understanding surface reactivity is crucial in many fields, going from heterogeneous catalysis to materials oxidation and corrosion. In order to better decipher the initial stage of surface reactions of ZrB2 exposed to ... -
Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2
(2020)Determining thermal and physical quantities across a broad temperature domain, especially up to the ultra-high temperature region, is a formidable theoretical and experimental challenge. At the same time it is essential ...