Stoichiometry and adhesion of Al/WC

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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)
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsV Bulatov, L Colombo, F Cleri, L Lewis, N Mousseau
Volume677
StatePublished - 2001
Externally publishedYes
EventAdvances in Materials Therory and Modeling - Bridging Over Multiple Length and Time Scales - San Francisco, CA, United States
Duration: Apr 16 2001Apr 20 2001

Other

OtherAdvances in Materials Therory and Modeling - Bridging Over Multiple Length and Time Scales
CountryUnited States
CitySan Francisco, CA
Period4/16/014/20/01

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

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    Siegel, D. J., Hector, L. G., & Adams, J. (2001). Stoichiometry and adhesion of Al/WC. In V. Bulatov, L. Colombo, F. Cleri, L. Lewis, & N. Mousseau (Eds.), Materials Research Society Symposium - Proceedings (Vol. 677)