Dynamic decomposition of aliphatic molecules on Al(111) from ab initio molecular dynamics
- School of Materials, Arizona State University, Tempe, Arizona 85287-8706 (United States)
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 deg. and 180 deg. prior to collision with Al(111)
- OSTI ID:
- 21192565
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 79, Issue 12; Other Information: DOI: 10.1103/PhysRevB.79.125419; (c) 2009 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ADDITIVES
ALUMINIUM
APPROXIMATIONS
BONDING
BUTANOLS
BUTYRIC ACID
CHEMICAL BONDS
COLLISIONS
DECOMPOSITION
DENSITY FUNCTIONAL METHOD
ELECTRONS
MOLECULAR DYNAMICS METHOD
MOLECULES
ORGANIC COMPOUNDS
PLASTICITY
SIMULATION
SURFACES
THIN FILMS
VELOCITY