Electronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10–40 mol% Y2O3

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dc.contributor.authorCousland, GPen_AU
dc.contributor.authorCui, XYen_AU
dc.contributor.authorRinger, SPen_AU
dc.contributor.authorSmith, AEen_AU
dc.contributor.authorStampfl, APJen_AU
dc.contributor.authorStampfl, CMen_AU
dc.date.accessioned2016-08-12T00:21:47Zen_AU
dc.date.available2016-08-12T00:21:47Zen_AU
dc.date.issued2014-11en_AU
dc.date.statistics2016-06-29en_AU
dc.description.abstractDensity-functional theory calculations are performed to investigate the electronic and vibrational density-of-states (DOS) for a series of recently predicted stable and metastable structures of yttria-stabilised zirconia (YSZ) with yttria (Y2O3) concentrations of 14, 17 and 20 mol%. Analogous quantities are also studied for the so-called δ-phase, which forms for 40 mol% yttria, as well as for model structures with ≈10.3 mol% yttria. These calculated results, together with those for the cubic, tetragonal and monoclinic phases of ZrO2, afford a comparison of structural, electronic and vibrational properties as a function of yttria concentration. With increasing yttria content, the electronic DOS exhibit a decrease in the valence band-width (of about 2.0 eV relative to the cubic phase) and a corresponding increase of the band-gap of 0.73 eV (from cubic to 40 mol% yttria containing ZrO2). Regarding the vibrational DOS (vDOS), the addition of yttria causes the peaks in the vDOS of ZrO2 to become less distinct, reflecting the more dense occupation of states due to the larger number of atoms in each primitive cell, and to the lower symmetry. The vDOS of the various YSZ structures appear qualitatively similar with contributions from O atoms spanning the whole frequency range and cation related contributions present for frequencies View the MathML source. With increasing yttria content, more Zr atoms become seven-fold coordinated as in monoclinic ZrO2, concominantly the vDOS increasingly resembles that of m-ZrO2, but with notable contributions from Y atoms, which has a main peak at about 17 meV, similar to that of Zr atoms. © 2014 Elsevier Ltd.en_AU
dc.identifier.citationCousland, G. P., Cui, X. Y., Ringer, S., Smith, A. E., Stampfl, A. P. J., & Stampfl, C. M. (2014). Electronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10–40 mol% Y2O3. Journal of Physics and Chemistry of Solids, 75(11), 1252-1264. doi:10.1016/j.jpcs.2014.05.015en_AU
dc.identifier.govdoc6779en_AU
dc.identifier.issn0022-3697en_AU
dc.identifier.issue11en_AU
dc.identifier.journaltitleJournal of Physics and Chemistry of Solidsen_AU
dc.identifier.pagination1252-1264en_AU
dc.identifier.urihttp://dx.doi.org/10.1016/j.jpcs.2014.05.015en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/7280en_AU
dc.identifier.volume75en_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectCeramicsen_AU
dc.subjectPhononsen_AU
dc.subjectElectronic structureen_AU
dc.subjectCalculation methodsen_AU
dc.subjectDensityen_AU
dc.subjectZirconiumen_AU
dc.subjectSilicate mineralsen_AU
dc.titleElectronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10–40 mol% Y2O3en_AU
dc.typeJournal Articleen_AU
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