Abstract
First principles density functional theory with ultrasoft pseudopotentials constructed with the local density approximation was used to investigate adhesion at Al(1 1 1)/graphite(0 0 0 1). The energy difference between four interface registries we explored was negligible. The contours of the electron localization function revealed minimal localization at the Al/graphite interface suggesting minimal Al-C bonding. The computed work of separation, W sep, was 0.11 J/m2, and the work of decohesion for a single layer of graphite transferring to aluminum, Wdec, was 0.077 J/m2. Although our theoretical framework does not include the weak van der Waals forces that mitigate interlayer bonding between graphite sheets, the fact that Wdec < Wsep suggests that it may be energetically favorable for one layer of graphite to transfer to Al instead of separating right at the interface.
Original language | English (US) |
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Pages (from-to) | 155-168 |
Number of pages | 14 |
Journal | Surface Science |
Volume | 581 |
Issue number | 2-3 |
DOIs | |
State | Published - May 1 2005 |
Keywords
- Adhesion
- Adhesive transfer
- Aluminum
- Density functional theory
- Graphite
- Tribology
ASJC Scopus subject areas
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry