Mechanical properties of zirconia, doped and undoped yttria-stabilized cubic zirconia from first-principles

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dc.contributor.authorCousland, GPen_AU
dc.contributor.authorCui, XYen_AU
dc.contributor.authorSmith, AEen_AU
dc.contributor.authorStampfl, APJen_AU
dc.contributor.authorStampfl, CMen_AU
dc.date.accessioned2025-04-03T05:12:46Zen_AU
dc.date.available2025-04-03T05:12:46Zen_AU
dc.date.issued2018-11en_AU
dc.date.statistics2025-03-26en_AU
dc.description.abstractDensity functional theory calculations investigate the mechanical properties of: cubic (c), tetragonal (t) and monoclinic (m) zirconia (ZrO2); cubic yttria-stabilized zirconia (c-YSZ); c-YSZ doped with TiO2, MnO2, CaO and NiO. These find the elastic constants, elastic compliances, bulk, shear and Young's modulus for the three phases of zirconia together with the ideal strength of c-ZrO2. The ideal strength of c-ZrO2 for strain in the [100] direction (84.3 GPa) being significantly higher than in the [110] (30.5 GPa) and [111] directions (9.87 GPa) is attributed to change in the bond angle reducing the internal strain on the bonds. Adding Y2O3 to c-ZrO2 decreases the ideal strength, particularly in the [100] direction, namely to respectively 11.1 and 28.8 GPa for 6.67 and 14.29 mol % Y2O3. Doping c-YSZ with TiO2, MnO2, CaO and NiO further reduces the ideal strength, with the lowest values for TiO2 (7.16–7.88 GPa). The significant decrease in the ideal strength of c-YSZ and doped c-YSZ compared to c-ZrO2 in the [100] direction is attributed to the weakening of the ZrO2 framework by the oxygen vacancies. © 2018 Elsevier Ltd. All rights reserved.en_AU
dc.identifier.citationCousland, G. P., Cui, X. Y., Smith, A. E., Stampfl, A. P. J., & Stampfl, C. M. (2018). Mechanical properties of zirconia, doped and undoped yttria-stabilized cubic zirconia from first-principles. Journal of Physics and Chemistry of Solids, 122, 51-71. doi:10.1016/j.jpcs.2018.06.003en_AU
dc.identifier.issn0022-3697en_AU
dc.identifier.journaltitleJournal of Physics and Chemistry of Solidsen_AU
dc.identifier.pagination51-71en_AU
dc.identifier.urihttps://doi.org/10.1016/j.jpcs.2018.06.003en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/16117en_AU
dc.identifier.volume122en_AU
dc.languageEnglishen_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectMechanical propertiesen_AU
dc.subjectDoped materialsen_AU
dc.subjectZirconiumen_AU
dc.subjectTitaniumen_AU
dc.subjectManganeseen_AU
dc.subjectCalciumen_AU
dc.subjectNickelen_AU
dc.titleMechanical properties of zirconia, doped and undoped yttria-stabilized cubic zirconia from first-principlesen_AU
dc.typeJournal Articleen_AU
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