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Atomistic Modeling of Alumina/Epoxy Adhesion

Published online by Cambridge University Press:  19 April 2013

F.O. Valega Mackenzie  and
B. J. Thijsse
F.O. Valega Mackenzie*
Affiliation:
Delft University of Technology, Dept. Materials Science & Engineering, Mekelweg 2, 2628 CD Delft, The Netherlands.
B. J. Thijsse
Affiliation:
Delft University of Technology, Dept. Materials Science & Engineering, Mekelweg 2, 2628 CD Delft, The Netherlands.
*
1f.o.valegamackenzie@tudelft.nl
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Abstract

In this work we report a specialized reactive force field (ReaxFF) developed for the study of alumina/epoxy interfaces. Force field parameters were obtained by fitting the reactions of small clusters and separate components of epoxies on alumina surfaces in the alpha phase. We also introduce a procedure to obtain crosslinked epoxies based on a proximity criterion to drive reactions and induce crosslinking. Properties of the resulting polymer, like the coefficient of thermal expansion, are found to be of the same order of magnitude as in experiments. Molecular dynamics was used to calculate the adhesion between these polymers and different alumina surfaces: Al2O3-deficient, Al-terminated, O-terminated, 12% and 75% hydroxylated. Typical values for strong adhesion are about 0.70 J/m2 which compare well with previously reported works. The role of defects is also studied.

Keywords

simulationoxidepolymer
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1526: Symposium TT – Defects and Microstructure Complexity in Materials , 2013 , mrsf12-1526-tt05-09
Copyright
Copyright © Materials Research Society 2013

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References

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