First-principles characterization of a heteroceramic interface: ZrO2(001) deposited on an α-Al2O3(11̄02) substrate

A. Christensen, Emily A. Carter

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61 Scopus citations


We have studied an alumina/zirconia interface using the all-electron projector augmented wave formalism within density functional theory. We present the electronic, structural, and energetic properties of the ZrO2(001)/α-Al2O3(11̄02) interface as well as of the free α-Al2O3(11̄02) and ZrO2(001) surfaces. We find that the generalized gradient correction significantly lowers the oxide surface energies, compared to values obtained by the local density approximation. The monoclinic-tetragonal transition in ZrO2(001) thin films is discussed as well as strain effects involved in the interface formation. The stoichiometric alumina/zirconia interface is found to be weakly bonded, regardless of the film thickness, and the ZrO2(001)/α-Al2O3(11̄02) interface has a rather epitaxial character, due to a low lattice mismatch of ∼4%. The impact of such weak interactions on ceramic coating stability is discussed.

Original languageEnglish (US)
Pages (from-to)16968-16983
Number of pages16
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
StatePublished - Dec 15 2000
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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