Abstract
The mechanical performance of composite materials is critically controlled by the interfacial characteristics of the reinforcing phase and the matrix material. Her we report a study on the interfacial properties of a silicon nanowirepolypropylene nanocomposite system through molecular dynamics simulations. Carbon nanotube polypropylene nanocomposite serves as a reference system for comparison. Results of a silicon nanowire pullout simulation suggest that the interfacial shear stress transfer of this novel system is comparable with corresponding interfacial shear stress of carbon nanotube system. A new atomic strain concept is formulated that allows calculation of continuum quantities directly within a discrete atomic (molecular) system. The concept is based on the Voronoi tessellation of the molecular system and calculation of atomic site strains, which connects continuum variables and atomic quantities when the later are averaged over a sufficiently large volume treated as a point of the continuum body.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
REFERENCES
P.C. LeBaron, Z. Wang and T.J. Pinnavaia, Polymer-layered silicate nanocomposites, an overview, Appl.Clay Sci. 15, 11–29 (1999).
M. Alexandre and P. Dubois, Polymer-layered silicate nanocomposites: preparation, properties and uses of a new class of materials, Mat. Sci. Eng. R 28, 1–63 (2000).
D. Schmidt, D. Shah and E.P. Giannelis, New advances in polymer/layered silicate nanocomposites, Current Opinion in Solid State & Mat. Sci. 6, 205–212 (2002).
D. Srivastava, C. Wei and K. Cho, Nanomechanics of carbon nanotubes and composites, Appl. Mech. Rev. 56(2), 215–230 (2003).
H. Rafii-Tabar, Computational modelling of thermo-machanical and transport properties of carbon nanotubes, Phys. Rep. 390, 235–452 (2004).
R. Andrews and M.C. Weisenberger, Carbon nanotube polymer composites, Current Opinion in Solid State & Mat. Sci. 8, 31–37 (2004).
E.T. Thostenson, C. Li and T-W. Chou, Nanocomposites in context, Comp. Sci. Techn. 65, 491–516 (2005).
O. Gülseren, F. Ercolessi and E. Tosatti, Noncrystalline structures of ultrathin unsupported nanowires, Phys. Rev. Lett. 80(17), 3775–3778 (1998).
X. Duan, J. Wang and Ch.M. Lieber, Synthesis and optical properties of gallium arsenide nanowires, Appl. Phys. Lett. 76(9), 1116–1119 (2000).
O. Shenderova, D. Brenner and R.S. Ruoff, Would diamond nanorods be stronger than fullerene nanotubes? Nanolett. 3(6), 805–809 (2003).
J.W. Kang and H.J. Hwang, Molecular dynamics simulations of ultra-thin Cu nanowires, Comp. Mat. Sci. 27, 305–312 (2003).
X. Wang, Ch.J. Summers and Z.L. Wang, Large-scale hexagonal-patterned growth of aligned ZnO nanorods for nano-optoelectronics and nanosensor arrays, Nanoletters 4(3), 423–426 (2004).
L.W. Yin, Y. Bando, Y.C. Zhu and M.S. Li, Controlled carbon nanotube sheathing on ultrafine InP nanowires, Appl. Phys. Lett. 84(26), 5314–5316 (2004).
B. Akdim, R. Pachter, X. Duan and W. Wade Adams, Comparative theoretical study of single-wall carbon and boron-nitride nanotubes, Phys. Rev. B 67(24), 245404–1/8 (2003).
Y.F. Zhang, Y.H. Tang, N. Wang, C.S. Lee, I. Bello and S.T. Lee, One-dimensional growth mechanism of crystalline silicon nanowires, J. Cryst. Growth 197, 136–140 (1999).
B. Marsen and K. Sattler, fullerene-structured nanowires of silicon, Phys. Rev. B 60(16), 11 593–11 600 (1999).
R.Q. Zhang, S.T. Lee, C-K. Law, W-K. Li and B.K. Teo, silicon nanotubes. Why not? Chem. Phys. Lett. 364, 251–258 (2002).
J.J.P. Steward, MOPAC 2000 Manual (Fujitsu Limited, 1999).
Y. Zhao and B.I. Yakobson, what is the ground-state structure of the thinnest Si nanowires? Phys. Rev. Lett. 91(3), 035501–1/4 (2003).
M. Menon, D. Srivastava, I. Ponomareva and L.A. Chernozatonskii, nanomechanics of silicon nanowires, Phys. Rev. B 70, 125313–1/6 (2004).
Y. Wu, Y. Cui, l. Huynh, C.J. Barrelet, D.C. Bell and C.M. Lieber, Controlled growth and structures of molecular-scale silicon nanowires, Nanolett. 4(3), 433–436 (2004).
M.J.S. Dewar and C. Jie, AM1 calculations for compounds containing silicon, Organometallics 6, 1486–1490 (1987).
R.J. Hardy, Formulas for determining local properties in molecular dynamics simulations: Shock waves, J. Chem. Phys. 76(1), 622–628 (1982).
M. Zhou, A new look at the atomic level virial stress: on continuum-molecular system equivalence, Proc. R. Soc. Lond. A 459, 2347–2392 (2003).
R. Pyrz, in: Comprehensive Composite Materials,Vol. 1,edited by A. Kelly and C. Zweben (Elsevier, Oxford, 2000), pp. 465–478.
B. Bochenek and R. Pyrz, Reconstruction of random microstructures – a stochastic optimization problem, Comp. Mat. Sci. 31, 93–112 (2004).
R. Pyrz and B. Bochenek, Atomic strain tensor for molecular systems, in preparation.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2006 Springer
About this paper
Cite this paper
Pyrz, R. (2006). ATOMIC-CONTINUUM TRANSITION AT INTERFACES OF SILICON AND CARBON NANOCOMPOSITE MATERIALS. In: Sadowski, T. (eds) IUTAM Symposium on Multiscale Modelling of Damage and Fracture Processes in Composite Materials. SOLID MECHANICS AND ITS APPLICATIONS, vol 135. Springer, Dordrecht. https://doi.org/10.1007/1-4020-4566-2_3
Download citation
DOI: https://doi.org/10.1007/1-4020-4566-2_3
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-4565-3
Online ISBN: 978-1-4020-4566-0
eBook Packages: EngineeringEngineering (R0)