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Exploring simulation methods for self-healing oxide films

Published online by Cambridge University Press:  26 February 2011

Ivan Lazic  and
Barend Thijsse
Ivan Lazic
Affiliation:
I.Lazic@tnw.tudelft.nl, Delft University of Technology, Materials Science and Engineering, Mekelweg 2, Delft, 2628 CD, Netherlands, +31 15 2789518, +31 15 2786730
Barend Thijsse
Affiliation:
b.j.thijsse@tudelft.nl, Delft University of Technology, Materials Science and Engineering, Mekelweg 2, Delft, 2628 CD, Netherlands
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Abstract

New methods for modeling oxide film growth using MD (molecular dynamics) simulations are explored in order to study the atomic mechanism of the self-healing oxidation phenomenon in metal/oxide systems. A modified MEAM (modified embedded atom method) potential is proposed and extended by a variable charge ionic potential model from the literature, for which the PPPM (particle-particle-particle-mesh) was used as Coulomb solver. In this work the first results are reported. The ionic potential model is tested in combination with the PPPM solver. The results are excellent.

Keywords

simulationoxidationAl
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 978: Symposium GG – Multiscale Modeling of Materials , 2006 , 0978-GG08-05
Copyright
Copyright © Materials Research Society 2007

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