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Berlin 2012 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 39: Topical Session Theory meets Experiment IV - Batteries, Thermoelectrics and Thermal Barrier Coatings

MM 39.5: Talk

Wednesday, March 28, 2012, 17:30–17:45, TC 006

Phase Stability in Yttria-stabilized Zirconia from First Principles — •Christian Carbogno1,2, Carlos G. Levi1, Matthias Scheffler1,2, and Chris G. Van de Walle11Materials Department, University of California, Santa Barbara, CA 93106-5050, USA — 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4–6, 14195 Berlin, Germany

Zirconia based ceramics are of pivotal importance for a variety of industrial technologies, e.g., for thermal barrier coatings in gas and airplane turbines [1]. Naturally, the stability of such coatings at elevated temperatures plays a critical role in these applications. It is well known that an aliovalent doping of tetragonal ZrO2 with Yttria, which induces oxygen vacancies due to charge conservation, increases its thermodynamic stability [1,2]. However, the atomistic mechanisms that determine the phase stability of such Yttria-stabilized Zirconia (YSZ) coatings are not yet fully understood [2]. In this work, we use density functional theory calculations to assess the electronic structure of the different YSZ polymorphs at various levels of doping. With the help of population analysis schemes, we are able to unravel the intrinsic mechanisms that govern the interaction in YSZ and that can so explain the relative stabilities of the various polymorphs. We critically compare our results to experimental measurements and discuss the implications of our findings with respect to other oxides.
[1] A. G. Evans, D. R. Clarke, and C.G. Levi, J. Eur. Ceram. Soc. 28, 1405 (2008).
[2] J. A. Krogstadt et al., J. Am. Ceram. Soc. 94, S168 (2011).

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