An atomic perspective of a doped metal-oxide interface

E. A A Jarvis, E. A. Carter

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

We employ density functional calculations to present a detailed picture of the atomic-level interactions at doped Al2O3/Ni interfaces. In particular, we emphasize the importance of local structural and electronic relaxation in determining the global adhesion between metal/ceramic couples. We find localized metal-metal and dopant metal-oxo bonding can produce strong interface adhesion even where no new interracial reaction product is formed, driven by a combination of oxide donation to dopant acceptor orbitals along with localized covalent dopant metal-oxo and several types of metal-metal bonds. Understanding the local mechanisms of strengthening heterogeneous interfaces may result in practical advances ranging from coating to catalytic applications.

Original languageEnglish (US)
Pages (from-to)7995-8004
Number of pages10
JournalJournal of Physical Chemistry B
Volume106
Issue number33
DOIs
StatePublished - Aug 22 2002
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Fingerprint Dive into the research topics of 'An atomic perspective of a doped metal-oxide interface'. Together they form a unique fingerprint.

  • Cite this