Adhesion, stability, and bonding at metal/metal-carbide interfaces: Al/WC

Donald J. Siegel, Louis G. Hector, James Adams

Research output: Contribution to journalArticlepeer-review

227 Scopus citations


We examine the relative stability and adhesion of the polar Al(1 1 1)/WC(0 0 0 1) interface using density functional theory. Relaxed atomic geometries and the ideal work of adhesion were calculated for six different interfacial structures, taking into account both W- and C-terminations of the carbide. The interfacial electronic structure was analyzed to determine the nature of metal/carbide bonding. Based on the surface and interfacial free energies, we find that both the clean WC(0 0 0 1) surface and the optimal interface geometry are W-terminated. Although both terminations yield substantial adhesion energies in the range 4-6 J/m2, bonding at the optimal C-terminated structure is nearly 2 J/m2 stronger, consistent with an argument based on surface reactivity. In addition, we examine the effects of Li and Mg alloying elements at the interface, and find that they result in a strain-induced reduction of metal-ceramic adhesion.

Original languageEnglish (US)
Pages (from-to)321-336
Number of pages16
JournalSurface Science
Issue number3
StatePublished - Feb 20 2002


  • Adhesion
  • Aluminum
  • Carbides
  • Computer simulations
  • Density functional calculations
  • Surface energy
  • Tribology

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


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