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

A. Christensen, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

115 Scopus citations


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
Issue number13
StatePublished - Apr 1 2001
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles'. Together they form a unique fingerprint.

Cite this