Atomistic-continuum modeling of the mechanical properties of silica/epoxy nanocomposite

Bohayra Mortazavi, Julien Bardon, Said Ahzi, Akbar Ghazavizadeh, Yves Rémond, David Ruch

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6 Citations (Scopus)


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.

Original languageEnglish
Article number010904
JournalJournal of Engineering Materials and Technology, Transactions of the ASME
Issue number1
Publication statusPublished - 2012
Externally publishedYes



  • Epoxy nanocomposite
  • Finite element
  • Molecular dynamics
  • Mori-Tanaka
  • Silica

ASJC Scopus subject areas

  • Mechanical Engineering
  • Mechanics of Materials
  • Materials Science(all)
  • Condensed Matter Physics

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