First principles study of the aluminum-cubic boron nitride interface

Newton Ooi, Louis Hector, James Adams, Daniel Stanzione

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

A plane wave density functional methodology, with the local density approximation for the elemental constituents, was used to investigate the structure, bonding, and adhesion of atomic-scale interfaces between aluminum and cubic-boron nitride (c-BN). Two fully periodic interfaces, Al(110)-c-BN(110) and Al(001)-c-BN(110), were constructed for this purpose. Interfacial bonding, examined with contours of the charge density difference and electron localization function, was found to be stronger between Al-N pairs than Al-B pairs. The computed work of separation (Ws) values were 2.25 J/m2 for Al(110)-c-BN(110) and 2.65 J/m2 for Al(001)-c-BN(110). The higher adhesion in the latter interface is attributed to a higher planar density of interfacial Al atoms. The computed W s values were compared with values from first principles calculations on other aluminum-ceramic interfaces. The possibility of adhesive transfer during tensile debonding was qualitatively investigated.

Original languageEnglish (US)
Pages (from-to)779-803
Number of pages25
JournalJournal of Adhesion
Volume82
Issue number8
DOIs
StatePublished - Aug 2006

Fingerprint

Cubic boron nitride
boron nitrides
Aluminum
aluminum
adhesion
Adhesion
Local density approximation
Debonding
Charge density
adhesives
Adhesives
plane waves
methodology
ceramics
Atoms
Electrons
approximation
atoms
electrons

Keywords

  • Aluminum
  • Cubic boron nitride
  • Density functional
  • Interface structure
  • Simulation

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Computational Mechanics

Cite this

First principles study of the aluminum-cubic boron nitride interface. / Ooi, Newton; Hector, Louis; Adams, James; Stanzione, Daniel.

In: Journal of Adhesion, Vol. 82, No. 8, 08.2006, p. 779-803.

Research output: Contribution to journalArticle

Ooi, Newton ; Hector, Louis ; Adams, James ; Stanzione, Daniel. / First principles study of the aluminum-cubic boron nitride interface. In: Journal of Adhesion. 2006 ; Vol. 82, No. 8. pp. 779-803.
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