Effect of surface strain on oxygen adsorption on Zr (0001) surface

The effect of surface strain on oxygen adsorption on Zr (0001) surface is investigated by density functional theory (DFT) calculations. It is demonstrated that both surface strain and interactions between oxygen adsorbates influence the adsorption process. Oxygen binding to zirconium becomes stronge...

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Veröffentlicht in:	Journal of nuclear materials 2014-02, Vol.445 (1-3), p.1-6
Hauptverfasser:	Wang, X., Khafizov, M., Szlufarska, I.
Format:	Artikel
Sprache:	eng
Schlagworte:	ADSORPTION Applied sciences atomistic modeling Binding Compressive properties density functional modeling Energy Energy. Thermal use of fuels Exact sciences and technology Fission nuclear power plants Installations for energy generation and conversion: thermal and electrical energy MATERIALS SCIENCE Mathematical models OXIDATION Oxygen Strain Surface chemistry ZIRCONIUM
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