AVS 53rd International Symposium
    Surface Science Thursday Sessions
       Session SS-ThP

Paper SS-ThP3
Development of an Efficient Charge Transfer Potential for the Molecular Dynamics Study of Metal-Metal Oxide Interfaces

Thursday, November 16, 2006, 5:30 pm, Room 3rd Floor Lobby

Session: Surface Science Poster Session
Presenter: B.D. Devine, University of Florida
Authors: B.D. Devine, University of Florida
A. McGaughey, Carnegie-Mellon University
S.R. Phillpot, University of Florida
S.B. Sinnott, University of Florida
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The metal-metal oxide interface poses several challenges to theoretical modeling. A molecular dynamics approach requires an expression for potential energy that captures both ionic bonding in the oxide and metallic bonding in the base metal. Changes in the electron density of atoms at the interface must also be approximated with a classical expression of charge. Electronic structure theory approaches are limited to simulations of systems with comparable lattice parameters or with a high degree of lattice strain. This work presents the development of an electrostatics potential based on the work of Streitz and Mintmire@footnote 1@ whereby the partial charge on each atom is allowed to vary with atomic positions. The charge on each atom is treated as a dynamic variable, which allows for efficient parallelization and scaling with system size. The efficiency of the parallel code allows for the simulation of systems of sufficient size to compensate for lattice mismatch through a dislocation network. @FootnoteText@This work is supported by the National Science Foundation (grant no. DMR-0426870). @footnote 1@ Streitz, F., Mintmire, J, Phys Rev. B 1994, 50, 996. @FootnoteText@ 1. Streitz, F., Mintmire, J, Phys Rev. B 1994, 50, 996