Effects of oxygen chemical potential on the anisotropy of the adsorption properties of Zr surfaces

Physical Chemistry Chemical Physics : PCCP
Hai-Hui ZhangLi-Juan Hu

Abstract

The anisotropy of metal oxidation is a fundamental issue, and the oxidation of Zr surfaces also attracts much attention due to the application of Zr alloys as cladding materials for nuclear fuels in nuclear power plants. In this study, we systematically investigate the diagram of O adsorption on low Miller index Zr surfaces by using first-principles calculations based on density functional theory calculations. We find that O adsorption on the basal surface, Zr(0001), is more favourable than that on the prism surfaces, Zr(112[combining macron]0) and Zr(101[combining macron]0), under strong O-reducing conditions, while O adsorption on the prism surface is more favourable than that of the basal surface under weak O-reducing conditions and the O-rich conditions. Our findings reveal that the anisotropy of adsorption properties of O on the Zr surfaces is dependent on the O chemical potential in the environment. Furthermore, the ability of the prism for O adsorption is stronger than that of the basal surface under the O-rich condition, which is consistent with the experimental observation that the oxidation of the prism Zr surface is easier than that of the basal surface. Systematic surveys show the adsorption ability of the surface u...Continue Reading

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Nov 25, 1985·Physical Review Letters·R Car, M Parrinello
Feb 27, 2015·Chemical Communications : Chem Comm·A Notario-EstévezF Illas
Sep 9, 2014·Journal of Chemical Theory and Computation·Patanachai JanthonFrancesc Illas

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Methods Mentioned

BETA
thermal neutron
electron diffraction

Software Mentioned

Vienna Ab initio Simulation Package ( VASP )

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