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BRIDGING MICROSTRUCTURE, PROPERTIES, AND PROCESSING OF POLYMER-BASED ADVANCED MATERIALS

Atomistic-Continuum Modeling of the Mechanical Properties of Silica/Epoxy Nanocomposite

[+] Author and Article Information
Bohayra Mortazavi

 Centre de Recherche Public Henri Tudor, Department of Advanced Materials and Structures, 66, rue de Luxembourg BP 144, L-4002 Esch/Alzette, Luxembourg;  Institut de Mécanique des Fluides et des Solides, University of Strasbourg/CNRS, 2 Rue Boussingault, 67000 Strasbourg, France

Julien Bardon, David Ruch

 Centre de Recherche Public Henri Tudor, Department of Advanced Materials and Structures, 66, rue de Luxembourg BP 144, L-4002 Esch/Alzette, Luxembourg

Said Ahzi1

 Institut de Mécanique des Fluides et des Solides, University of Strasbourg/CNRS, 2 Rue Boussingault, 67000 Strasbourg, Franceahzi@unistra.fr

Akbar Ghazavizadeh, Yves Rémond

 Institut de Mécanique des Fluides et des Solides, University of Strasbourg/CNRS, 2 Rue Boussingault, 67000 Strasbourg, France

1

Corresponding author.

J. Eng. Mater. Technol 134(1), 010904 (Dec 12, 2011) (6 pages) doi:10.1115/1.4005419 History: Received June 13, 2011; Revised September 23, 2011; Accepted October 25, 2011; Published December 12, 2011; Online December 12, 2011

In this study, a hierarchical multiscale homogenization procedure aimed at predicting the effective mechanical properties of silica/epoxy nanocomposites is presented. First, the mechanical properties of the amorphous silica nanoparticles are investigated by means of molecular dynamics (MD) simulations. At this stage, the MD modeling of three-axial tensile loading of amorphous silica is carried out to estimate the elastic properties. Second, the conventional twp phase homogenization techniques such as finite elements (FE), Mori-Tanaka (M-T), Voigt and Reuss methods are implemented to evaluate the overall mechanical properties of the silica/epoxy nanocomposite at different temperatures and at constant weight ratio of 5%. At this point, the mechanical properties of silica obtained in the first stage are used as the inputs of the reinforcing phase. Comparison of the FE and M-T results with the experimental results in a wide range of temperatures reveals fine agreement; however, the FE results are in better agreement with the experiments than those obtained by M-T approach. Additionally, the results predicted by FE and M-T methods are closer to the lower bound (Reuss), which is due to lowest surface to volume ratio of spherical particles.

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Copyright © 2012 by American Society of Mechanical Engineers
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Figures

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Figure 1

Acquired amorphous silica structures by MD simulation of fast quenching of 5000 K melt silica to room temperature

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Figure 2

MD simulation plots of the gage section of amorphous silica at various stages of loading

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Figure 3

Effect of strain rate on the stress-strain relation of amorphous silica

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Figure 4

Developed 3D finite element RVE model of the silica/epoxy nanocomposite: (a) wireframe model and (b) meshed model

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Figure 5

Effect of RVE size on the elastic modulus of nanocomposites for different FE random models (Circles) and Mori-Tanaka method

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Figure 6

Comparison between experimental and hybrid MD-finite element, Mori-Tanaka, and Reuss results

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