First-principles characterization of a heteroceramic interface: ZrO2(001) deposited on an alpha-Al2O3(1(1)over-bar02) substrate

Asbjørn Christensen, Emily A. Carter

Research output: Contribution to journalJournal articleResearchpeer-review

548 Downloads (Pure)

Abstract

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)/(alpha -Al2O3(1 (1) over bar 02) interface as well as of the free alpha -Al2O3(1 (1) over bar 02) 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)/alpha -Al2O3(1 (1) over bar 02) interface has a rather epitaxial character, due to a low lattice mismatch of similar to4%. The impact of such weak interactions on ceramic coating stability is discussed.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume62
Issue number24
Pages (from-to)16968-16983
ISSN0163-1829
DOIs
Publication statusPublished - 2000

Bibliographical note

Copyright (2000) American Physical Society

Keywords

  • TOTAL-ENERGY CALCULATIONS
  • TETRAGONAL ZIRCONIA
  • INHOMOGENEOUS ELECTRON-GAS
  • PROJECTOR AUGMENTED-WAVE
  • MARTENSITIC PHASE-TRANSFORMATION
  • STRUCTURAL-PROPERTIES
  • YTTRIA-STABILIZED ZIRCONIA
  • MOLECULAR-DYNAMICS
  • AB-INITIO
  • THERMAL-BARRIER COATINGS

Cite this