A new method for characterizing the interphase regions of carbon nanotube composites

Saeed Herasati, L. C. Zhang, Haihui Ruan

Research output: Journal article publicationJournal articleAcademic researchpeer-review

79 Citations (Scopus)


The elastic properties of a carbon nanotube (CNT) reinforced composite are affected by many factors such as the CNT-matrix interphase. As such, mechanical analysis without sufficient consideration of these factors can give rise to incorrect predictions. Using single-walled carbon nanotube (SWCNT) reinforced Polyvinylchloride (PVC) as an example, this paper presents a new technique to characterize interphase regions. The representative volume element (RVE) of the SWCNT-PVC system is modeled as an assemblage of three phases, the equivalent solid fiber (ESF) mimicking the SWCNT under the van der Waals (vdW) forces, the dense interphase PVC of appropriate thickness and density, and the bulk PVC matrix. Two methods are proposed to extract the elastic properties of the ESF from the atomistic RVE and the CNT-cluster. Using atomistic simulations, the thickness and the average density of interphase matrix are determined and the elastic properties of amorphous interphase matrix are characterized as a function of density. The method is examined in a continuum-based three-phase model developed with the aid of molecular mechanics (MM) and the finite element (FE) method. The predictions of the continuum-based model show a good agreement with the atomistic results verifies that the interphase properties of amorphous matrix in CNT-composites could be approximated as a function of density. The results show that ignoring either the vdW interaction region or the interphase matrix layer can bring about misleading results, and that the effect of internal walls of multi-walled carbon nanotubes (MWCNTs) on the density and thickness of the dense interphase is negligible. Crown
Original languageEnglish
Pages (from-to)1781-1791
Number of pages11
JournalInternational Journal of Solids and Structures
Issue number9
Publication statusPublished - 1 May 2014
Externally publishedYes


  • Carbon nanotubes
  • Interphase
  • Mechanical properties
  • Molecular dynamics
  • Molecular mechanics
  • Nano-composite

ASJC Scopus subject areas

  • Modelling and Simulation
  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Applied Mathematics


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