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dc.contributor.authorRABONE JEREMYen_GB
dc.contributor.authorVAN UFFELEN Paulen_GB
dc.date.accessioned2015-05-28T08:26:12Z-
dc.date.available2015-01-19en_GB
dc.date.available2015-05-28T08:26:12Z-
dc.date.created2015-01-17en_GB
dc.date.issued2015en_GB
dc.date.submitted2014-02-24en_GB
dc.identifier.citationJOURNAL OF NUCLEAR MATERIALS vol. 459 p. 30-36en_GB
dc.identifier.issn0022-3115en_GB
dc.identifier.urihttp://publications.jrc.ec.europa.eu/repository/handle/JRC89211-
dc.description.abstractThe diffusion rate of hydrogen in zirconium oxides is a factor in both the steam oxidation and the hydriding of zirconium alloys. It has been suggested that the measured rates of hydrogen uptake in zircaloys exposed to high-temperature steam can be explained by the diffusion of protons through the surface oxide layers, since the measured uptake and diffusion of neutral hydrogen species in zirconium oxides is very low. This paper investigates the diffusion of protons in tetragonal zirconia at 1500K using denstity functional theory based molecular dynamics and metadynamics simulations. A mean calculated diffusion rate of 5×10-9 / m2s-1 is obtained, which compares well with the value of 3.2×10-10 / m2s-1 obtained by fit to experimentally determined diffusivities of hydrogen in yttrium stabilised zirconia. The simulations show that the "proton" is present as the hydrogen atom in a hydroxide ion and analysis of the electronic structure reveals that the diffusion of the proton is mediated by two-electron-three-centre bonds that form between hydroxide and adjacent oxide ions.en_GB
dc.description.sponsorshipJRC.E.3-Materials researchen_GB
dc.format.mediumOnlineen_GB
dc.languageENGen_GB
dc.publisherELSEVIER SCIENCE BVen_GB
dc.relation.ispartofseriesJRC89211en_GB
dc.titleDFT-based Metadynamics Simulation of Proton Diffusion in Tetragonal Zirconia at 1500K.en_GB
dc.typeArticles in periodicals and booksen_GB
dc.identifier.doi10.1016/j.jnucmat.2015.01.002en_GB
JRC Directorate:Nuclear Safety and Security

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