Abstract
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 language | English (US) |
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Pages (from-to) | 321-336 |
Number of pages | 16 |
Journal | Surface Science |
Volume | 498 |
Issue number | 3 |
DOIs | |
State | Published - Feb 20 2002 |
Keywords
- 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