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

A. Christensen, Emily A. Carter

Research output: Contribution to journalArticle

101 Scopus citations

Abstract

The Ni(111) √7×√7 || c-ZrO2(111) √3×√3 ideal interface was studied as a model the thermal barrier coating (TBC) system by using the ultrasoft pseudopotential density functional theory (DFT) formalism. The main observation was that ZrO2(111) adheres relatively strongly at the monolayer level, but thicker ceramic films interact weakly with the Ni-substrate.

Original languageEnglish (US)
Pages (from-to)5816-5831
Number of pages16
JournalJournal of Chemical Physics
Volume114
Issue number13
DOIs
StatePublished - Apr 1 2001
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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