3 Citations (Scopus)

Abstract

Ab initio molecular dynamics based on density functional theory within the generalized gradient approximation was used to explore decomposition on Al(111) of butanol-alcohol and butanoic-acid, two important boundary additives in Al processing. Each molecule was oriented with its functional group closest to the surface and then given an initial velocity toward the surface. Decomposition occurred upon collision with Al(111) resulting in the formation of adhered fragments that represent the very initial stages in additive film formation during plastic deformation where nascent Al is liberated. Bonding interactions over the simulation time frames were explored with contours of the electron localization function. Results of the simulations were compared with existing experimental studies of chemical decomposition on clean Al surfaces and found to be in qualitative accord. The effects of other initial molecular orientations on decomposition were explored in ancillary calculations where the molecules were rotated through 90° and 180° prior to collision with Al(111).

Original languageEnglish (US)
Article number125419
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number12
DOIs
StatePublished - Mar 3 2009

Fingerprint

Molecular dynamics
molecular dynamics
Decomposition
decomposition
Molecules
molecules
Butanols
Butyric acid
collisions
Butyric Acid
Molecular orientation
Butenes
Functional groups
plastic deformation
Density functional theory
Plastic deformation
alcohols
Alcohols
simulation
fragments

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Dynamic decomposition of aliphatic molecules on Al(111) from ab initio molecular dynamics. / Zhong, Jun; Hector, Louis G.; Adams, James.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 79, No. 12, 125419, 03.03.2009.

Research output: Contribution to journalArticle

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