Oxide - Oxide Interfaces: Atomistic and Density Functional Study of Cubic-ZrO2 (100) ∥ NiO (111)

Chang Xin Guo*, Oliver Warschkow, Donald E. Ellis, Vinayak P. Dravid, Elizabeth C. Dickey

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

The cubic-ZrO2 (100) ∥ NiO (111) interface provides an opportunity for comparison between atomic-scale measurements, atomistic simulations, and theoretical electronic structures. High-resolution electron microscopy indicates that the oxides share a common oxygen layer and that the small lattice strain is largely taken up by NiO near the interface. Using simple Coulomb plus Buckingham-type interatomic potentials, we are able to provide a more focused picture, revealing two types of boundary. The lowest energy interface is highly planar, almost ideal in structure; there is a second interface, of higher energy, that shows a rumpled structure with strain taken up by deformation of nickel chains. Depth profiling of atomic site energies permits calculation of interface versus bulk and surface energies, and it shows that the interface effects penetrate only two to three atomic layers. Embedded cluster density functional studies of bulk and interface-region sites permit the characterization of perturbations of electronic density around the boundaries.

Original languageEnglish (US)
Pages (from-to)2677-2684
Number of pages8
JournalJournal of the American Ceramic Society
Volume84
Issue number11
DOIs
StatePublished - Nov 2001

ASJC Scopus subject areas

  • Ceramics and Composites
  • Materials Chemistry

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