Stoichiometry and adhesion of Al/WC

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

Research output: Contribution to journalArticlepeer-review


We examine the relative stability and adhesion of nonstoichiometric (polar) Al/WC interfaces and WC(0001) surfaces using Density Functional Theory as implemented in a planewave, pseudopotential formalism. 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. Based on the surface and interfacial free energies, we find that both the clean surface and the optimal interface geometry are W-terminated. However, the largest adhesion energies are obtained with the C-termination, consistent with an argument based on surface reactivity.

Original languageEnglish (US)
Pages (from-to)AA4.25.1-AA4.25.6
JournalMaterials Research Society Symposium - Proceedings
StatePublished - 2001
Externally publishedYes

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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