Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

Asbjørn Christensen, Emily A. Carter

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Abstract

We have studied the ZrO2(111)/Ni(111) interface using the ultrasoft pseudopotential formalism within density functional theory. We find that ZrO2(111) adheres relatively strongly at the monolayer level but thicker ceramic films interact weakly with the Ni-substrate. We argue that the cohesion changes character from dominantly image charge interactions for thick ceramic films to more covalent for monolayer ZrO2(111) films. We provide an analysis of energetic, structural and electronic aspects of the ZrO2/Ni interface as a function of the thickness of the oxide layer. We also address the role of the exchange-correlation density functional parameterization for modeling the oxide and metal/oxide interface and discuss the sensitivity of the supercell approximation for metal/oxide interface properties.
Original languageEnglish
JournalJournal of Chemical Physics
Volume114
Issue number13
Pages (from-to)5816-5831
ISSN0021-9606
DOIs
Publication statusPublished - 2001

Bibliographical note

Copyright (2001) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

  • MGO(001) SURFACE
  • TOTAL-ENERGY CALCULATIONS
  • ABINITIO MOLECULAR-DYNAMICS
  • WAVE BASIS-SET
  • ULTRASOFT PSEUDOPOTENTIALS
  • GENERALIZED GRADIENT APPROXIMATION
  • GROUND-STATE
  • AB-INITIO
  • THERMAL-BARRIER COATINGS
  • OXIDE FUEL-CELLS

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