A first principles study of adhesion and adhesive transfer at Al(1 1 1)/graphite(0 0 0 1)

Yue Qi, Louis G. Hector, Newton Ooi, James Adams

Research output: Contribution to journalArticle

39 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)155-168
Number of pages14
JournalSurface Science
Volume581
Issue number2-3
DOIs
StatePublished - May 1 2005

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Graphite
adhesives
Adhesives
adhesion
Adhesion
graphite
Local density approximation
Van der Waals forces
Aluminum
pseudopotentials
Density functional theory
interlayers
density functional theory
aluminum
Electrons
approximation
electrons

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 journalArticle

Qi, Yue ; Hector, Louis G. ; Ooi, Newton ; Adams, James. / A first principles study of adhesion and adhesive transfer at Al(1 1 1)/graphite(0 0 0 1). In: Surface Science. 2005 ; Vol. 581, No. 2-3. pp. 155-168.
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