AVS 52nd International Symposium
    Surface Science Monday Sessions
       Session SS-MoP

Paper SS-MoP19
Molecular Dynamics Study of the Aluminum/ @alpha@-Alumina Interface Using an Efficient Charge-Transfer Potential

Monday, October 31, 2005, 5:00 pm, Room Exhibit Hall C&D

Session: Surface Science Poster Session
Presenter: B.D. Devine, University of Florida
Authors: B.D. Devine, University of Florida
A.J.H. McGaughey, University of Pittsburgh
S.B. Sinnott, University of Florida
S.R. Phillpot, University of Florida
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Many of the properties that make aluminum a desirable commercial material are attributable to it rapidly forming a passivating oxide layer. In studying the properties of such active metals, the nucleation of the oxide phase, its structural evolution, and the resulting interfacial effects must be considered. Mechanistic exploration of oxide formation is challenging at the atomistic level due to length and time scale limitations, and the complexity of simultaneously modeling a metal and its oxide. Here, the aluminum/@alpha@-alumina interface is investigated using classical molecular dynamics simulations. The empirical, charge-transfer Streitz-Mintmire@footnote 1@ potential is coupled with an efficient direct pair-wise summation of the Coulombic interactions.@footnote 2@ The merits of the computational approach will be critically evaluated with the intent of applying the techniques to a large scale MD simulation of oxide formation and microstructure evolution. This work is supported by the National Science Foundation (grant no. DMR-0426870). @FootnoteText@@footnote 1@Streitz, F., Mintmire, J, Phys Rev. B 1994, 50, 996 @footnote 2@Wolf et al., J. Chem. Phys.1999, 110, 8254 .