Berlin 2012 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 17: Poster Session

MM 17.57: Poster

Monday, March 26, 2012, 17:00–19:00, Poster B

Molecular Dynamics Simulation of Aluminum Oxidation via Reactive Force Field — •Manana Koberidze and Risto Nieminen — Aalto University, School of Science, Espoo, Finland

Tunneling current in aluminium-oxide thin film based nano-electronic devices is strongly dependent on the geometry of a metal-oxide interface [1], affecting the quality of the barrier, consequently, performance of a device. Therefore, it is crucial to know the structure of the interface and kinetics of its formation. Most of the works addressing aluminum oxidation consider only initial stages at low coverage. Rather little information is available about the interfaces in question.

Our goal is to achieve detailed understanding of oxide growth via molecular dynamics simulations, further, to develop quantitative description of transport relevant barriers. We use Reactive Force Field (ReaxFF) [2] which has been successfully exploited for Al/Al₂O₃ interface and is claimed to be fully transferable for the description of oxidation process [3]. Simulated results for Al(111) oxidation above one monolayer coverage will be presented. Calculations are performed in the near-room-temperature range, thereby assessing the applicability of ReaxFF to the current problem.

References:

[1] V.F. Maisi, et al., PRL 106 (2011) 217003.

[2] A.C.T. van Duin, et al., J. Phys. Chem. A 105 (2001) 9396.

[3] Q. Zhang, et al., Phys. Rev. B 69 (2004) 045423.