AVS 59th Annual International Symposium and Exhibition
    Oxide Heterostructures-Interface Form & Function Focus Topic Tuesday Sessions
       Session OX-TuP

Paper OX-TuP4
A Variable Charge Reactive Potential for Nitrogen based Hydride and Oxide Molecules to Simulate Oxide Growth on AlN and TiN

Tuesday, October 30, 2012, 6:00 pm, Room Central Hall

Session: Oxide Interfaces and Heterostructures Poster Session
Presenter: J. Martinez, University of Florida
Authors: J. Martinez, University of Florida
S.R. Phillpot, University of Florida
S.B. Sinnott, University of Florida
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An empirical, variable charge potential for Nitrogen hydride and Nitrogen oxide molecular systems based on the charge optimized many body (COMB) potential framework is proposed. The potential is fitted to structure and energetic properties of certain key molecules such as NH3 and NO2. This potential is used in conjunction with TiN/TiO2 and the AlN/Al2O3 variable charge potentials based in the same COMB framework to study the structure, energetics, and mechanics of oxide growth on TiN and AlN under varying conditions.