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Ferroelastic switching of doped zirconia: Modeling and understanding from first principles

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Carbogno,  Christian
Materials Department, University of California Santa Barbara;
Theory, Fritz Haber Institute, Max Planck Society;

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Scheffler,  Matthias
Materials Department, University of California Santa Barbara;
Theory, Fritz Haber Institute, Max Planck Society;

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PhysRevB.90.144109.pdf
(Publisher version), 2MB

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Citation

Carbogno, C., Levi, C. G., de Walle, C. G. V., & Scheffler, M. (2014). Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B, 90(14): 144109. doi:10.1103/PhysRevB.90.144109.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0024-43CF-1
Abstract
The properties of materials at high temperatures are often determined by complex thermodynamic mechanisms. One of the most prominent examples is the stabilization of tetragonal and cubic zirconia, which we investigate using density functional theory. The results show that the minimum energy path for the tetragonal-to-cubic phase transformation differs significantly from the paths discussed in the literature so far. This provides insight into the properties of compositions codoped with yttria and titania, an approach that has recently been proposed for the design of thermal barrier coatings.