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) |
|---|---|
| Pages (from-to) | 155-168 |
| Number of pages | 14 |
| Journal | Surface Science |
| Volume | 581 |
| Issue number | 2-3 |
| DOIs | |
| State | Published - May 1 2005 |
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Keywords
- Adhesion
- Adhesive transfer
- Aluminum
- Density functional theory
- Graphite
- Tribology
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Surfaces and Interfaces
Cite this
A first principles study of adhesion and adhesive transfer at Al(1 1 1)/graphite(0 0 0 1). / Qi, Yue; Hector, Louis G.; Ooi, Newton; Adams, James.
In: Surface Science, Vol. 581, No. 2-3, 01.05.2005, p. 155-168.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A first principles study of adhesion and adhesive transfer at Al(1 1 1)/graphite(0 0 0 1)
AU - Qi, Yue
AU - Hector, Louis G.
AU - Ooi, Newton
AU - Adams, James
PY - 2005/5/1
Y1 - 2005/5/1
N2 - 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.
AB - 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.
KW - Adhesion
KW - Adhesive transfer
KW - Aluminum
KW - Density functional theory
KW - Graphite
KW - Tribology
UR - http://www.scopus.com/inward/record.url?scp=17144369943&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=17144369943&partnerID=8YFLogxK
U2 - 10.1016/j.susc.2005.02.048
DO - 10.1016/j.susc.2005.02.048
M3 - Article
VL - 581
SP - 155
EP - 168
JO - Surface Science
JF - Surface Science
SN - 0039-6028
IS - 2-3
ER -