Effects of segregating elements on the adhesive strength and structure of the α-Al2O3/β-NiAl interface

Karin M. Carling, Emily A. Carter

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90 Scopus citations


We investigate with first-principles density functional theory (DFT) the adhesion of the Al2O3(0 0 0 1)/NiAl(1 1 0) interface as a model for the thermally grown oxide/bond coat alloy interface in thermal barrier coatings. We find that the clean interface has an ideal work of adhesion of 0.66 J m-2. We predict that S impurities reduce interfacial adhesion significantly, due to a reduction in cross-interface bonds. The presence of Pt alters the interface adhesion only slightly, while Hf dopants dramatically increase adhesion via formation of strong Hf-O bonds, as expected from Hf's open-shell character. We discuss the implications of these predictions, which are consistent with experimental observations of the effects of S, Pt, and Hf on the lifetime of thermal barrier coatings.

Original languageEnglish (US)
Pages (from-to)2791-2803
Number of pages13
JournalActa Materialia
Issue number8
StatePublished - May 2007

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


  • Crystalline oxides
  • Density functional
  • Interface segregation
  • Interface structure
  • Nickel aluminides


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