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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.
*
1[email protected]
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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

REFERENCES

Tersoff, J. New empirical approach for the structure and energy of covalent systems. Phys. Rev. B. (1988) vol. 37 (12) pp. 6991–7000.CrossRefGoogle ScholarPubMed
van Duin, , et al. . ReaxFF: A reactive force field for hydrocarbons. J. Phys. Chem. A (2001) vol. 105 (41) pp. 9396–9409.CrossRefGoogle Scholar
Chenoweth, et al. . ReaxFF reactive force field for molecular simulations of hydrocarbon oxidation. J. Phys. Chem. A (2008) vol. 112 (5) pp. 1040–1053 10.1021/jp709896wCrossRefGoogle ScholarPubMed
Russo, et al. . Molecular dynamic simulation of aluminum-water reactions using the ReaxFF reactive force field. Int. J. Hydrogen Energ. (2011) vol. 36 (10) pp. 5828–5835 10.1016/j.ijhydene.2011.02.035CrossRefGoogle Scholar
Rahaman, et al. . Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization. J. Phys. Chem. B (2011) vol. 115 (2) pp. 249–261 CrossRefGoogle ScholarPubMed
Henkelman, et al. . A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. (2000) vol. 113 (22) pp. 9901–9904 CrossRefGoogle Scholar
van Duin, , et al. . Delft molecular mechanics: a new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation. J. Chem. Soc., Faraday Trans. (1994) vol. 90 (19) pp. 2881–2895 CrossRefGoogle Scholar
Yarovsky, . Atomistic simulation of interfaces in materials: Theory and applications. Aust. J. Phys. (1997) vol. 50 (2) pp. 407–424 CrossRefGoogle Scholar