Open Science Research Excellence

Open Science Index

Commenced in January 2007 Frequency: Monthly Edition: International Publications Count: 30382


Select areas to restrict search in scientific publication database:
16846
Using Molecular Dynamics to Assess Mechanical Properties of PAN-Based Carbon Fibers Comprising Imperfect Crystals with Amorphous Structures
Abstract:
We constructed an atomic structure model for a PAN-based carbon fiber containing amorphous structures using molecular dynamics methods. It was found that basic physical properties such as crystallinity, Young’s modulus, and thermal conductivity of our model were nearly identical to those of real carbon fibers. We then obtained the tensile strength of a carbon fiber, which has no macro defects. We finally determined that the limitation of the tensile strength was 19 GPa.
Digital Object Identifier (DOI):

References:
  1. C. Lee, X. Wei, J. W. Kysar, and J. Hone, “Measurement of the elastic properties and intrinsic strength of monolayer graphene,” Science, vol. 321, pp. 385-388, Jul. 2008.
  2. F. Liu, P. Ming, and J. Li, “Ab initio calculation of ideal strength and phonon instability of graphene under tension,” Phys. Rev. B, vol. 76, pp. 064120, Aug. 2007.
  3. A. Ito and S. Okamoto, “Molecular Dynamics Analysis on Effects of Vacancies upon Mechanical Properties of Graphene and Graphite,” Engineering Letters, vol. 20, pp. 271-278, Aug. 2012.
  4. S. Okamoto and A. Ito, “Effects of Nitrogen Atoms on Mechanical Properties of Graphene by Molecular Dynamics Simulations,” Engineering Letters, vol. 20, pp. 169-175, May 2012.
  5. R. Grantab, V. B. Shenoy, R. S. Ruoff, “Anomalous strength characteristics of tilt grain boundaries in graphene,” Science, vol. 330, pp. 946-948, Nov. 2010.
  6. A. Ito and S. Okamoto, “Effect of orientation parameters of multi-crystalline graphites on mechanical properties by molecular dynamics simulations,” in Proc. 4th International Conference on Computational Methods, Gold Coast, CD-ROM, Nov. 2012.
  7. O. Paris, D. Loidl, H. Peterlik, “Texture of PAN- and pitch-based carbon fibers,” Carbon, vol. 40, pp. 551-555, Apr. 2002.
  8. L. V. Woodcock, “Isothermal molecular dynamics calculations for liquid salts,” Chem. Phys. Lett., vol. 10, pp. 257-261, Aug. 1971.
  9. D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. H. Sinnott, “A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons,” J. Phys. Condens. Mat., vol. 14, pp.783-802, Jan. 2002.
  10. S. J. Stuart, A. B. Tutein, and J. A. Harrison, “A reactive potential for hydrocarbons with intermolecular interactions,” J. Chem. Phys., vol. 112, no. 14, pp. 6472-6486, Jan. 2000.
  11. D. J. Johnson, “Handbook of polymer-fibre composites,” Longman Publishing Group, 1994, pp. 24-29.
  12. M. Parrinello and A. Rahman,” Polymorphic transitions in single crystals: A new molecular dynamics method,” Journal of Applied Physics, vol. 52, pp. 7182-7190, Aug. 1981.
  13. S. Okamoto and A. Ito, “Molecular dynamics simulations on multicrystalline graphite containing grain boundaries,” in Proc. Society for the Advancement of Material and Process Engineering, Baltimore, CD-ROM, May. 2012.
  14. M. Kakudo and N. Kasai, “X-ray diffraction by macromolecules,” Elsevier B.V., 2005.
  15. E. Prince, “International Tables for Crystallography (Volume C),” Wiley/International union for crystallography, 2004.
  16. N. S. Saenko, “The X-ray diffraction study of three-dimensional disordered network of nanographites: experiment and theory,” Physics Procedia, vol. 23, pp. 102-105, 2012.
  17. C. W. Padgett and D. W. Brenner, “Influence of chemisorption on the thermal conductivity of single-wall carbon nanotubes,” Nano Lett., vol. 4, pp. 1051-1053, May 2004.
  18. T. Y. Ng, J. J. Yeo, and Z. S. Liu, “A molecular dynamics study of the thermal conductivity of graphene nanoribbons containing dispersed Stone–Thrower–Wales defects,” Carbon, vol. 50, pp. 4887-4893, Jun. 2012.
  19. M. Grujicic, G. Cao, and B. Gersten, “Atomic-scale computations of the lattice contribution to thermal conductivity of single-walled carbon nanotubes,” Materials Science and Engineering B, vol. 107, pp. 204-216, Mar. 2004.
  20. H. Zhang, G. Lee, and K. Cho, “Thermal transport in graphene and effects of vacancy defects,” Phys. Rev. B, vol. 84, pp. 115460, Sep. 2011.
  21. J. Tersoff, “Modeling solid-state chemistry: interatomic potentials for multicomponent systems,” Phys. Rev. B, vol. 39, no. 8, pp.5566-5568, Mar., 1989.
  22. Izumi, S. and Kotake, S. “Molecular Dynamics Study of Solid Deformation,” Transaction of the Japan Society of Mechanical Engineers (in Japanese) A, vol. 59, pp. 263-267, Jan. 1993.
  23. F. Tanaka, T. Okabe, H. Okuda, M. Ise, I. A. Kinloch, T. Mori, R. J. Young, “The Effect of Nanostructure upon the Deformation Micromechanics of Carbon Fibres,” Carbon, vol.52, pp. 372-378, Feb. 2013.
  24. F. Tanaka, T. Okabe, H. Okuda, I. A. Kinloch, R. J. Young, “The Effect of Nanostructure upon the Compressive Strength of Carbon Fibres,” Journal of Materials Science, vol. 48, pp. 2104-2110, Mar. 2013.
  25. A. Shindo, “Polyacrylonitrile (PAN)-based Carbon Fibers”, Comprehensive Composite Materials, vol. 1, 2000, pp. 1-33.
  26. K. Honjo, “Fracture toughness of PAN-based carbon fibers estimated from strength-mirror size relation”, Carbon, vol. 41, pp. 979-984, 2003.
  27. M. Shioya, E. Hayakawa, A. Takaku, “Non-hookean stress-strain response and changes in crystallite orientation of carbon fibers”, J. Mat. Sci., vol. 31, pp. 4521-4532, Jan. 1996.
Vol:14 No:04 2020Vol:14 No:03 2020Vol:14 No:02 2020Vol:14 No:01 2020
Vol:13 No:12 2019Vol:13 No:11 2019Vol:13 No:10 2019Vol:13 No:09 2019Vol:13 No:08 2019Vol:13 No:07 2019Vol:13 No:06 2019Vol:13 No:05 2019Vol:13 No:04 2019Vol:13 No:03 2019Vol:13 No:02 2019Vol:13 No:01 2019
Vol:12 No:12 2018Vol:12 No:11 2018Vol:12 No:10 2018Vol:12 No:09 2018Vol:12 No:08 2018Vol:12 No:07 2018Vol:12 No:06 2018Vol:12 No:05 2018Vol:12 No:04 2018Vol:12 No:03 2018Vol:12 No:02 2018Vol:12 No:01 2018
Vol:11 No:12 2017Vol:11 No:11 2017Vol:11 No:10 2017Vol:11 No:09 2017Vol:11 No:08 2017Vol:11 No:07 2017Vol:11 No:06 2017Vol:11 No:05 2017Vol:11 No:04 2017Vol:11 No:03 2017Vol:11 No:02 2017Vol:11 No:01 2017
Vol:10 No:12 2016Vol:10 No:11 2016Vol:10 No:10 2016Vol:10 No:09 2016Vol:10 No:08 2016Vol:10 No:07 2016Vol:10 No:06 2016Vol:10 No:05 2016Vol:10 No:04 2016Vol:10 No:03 2016Vol:10 No:02 2016Vol:10 No:01 2016
Vol:9 No:12 2015Vol:9 No:11 2015Vol:9 No:10 2015Vol:9 No:09 2015Vol:9 No:08 2015Vol:9 No:07 2015Vol:9 No:06 2015Vol:9 No:05 2015Vol:9 No:04 2015Vol:9 No:03 2015Vol:9 No:02 2015Vol:9 No:01 2015
Vol:8 No:12 2014Vol:8 No:11 2014Vol:8 No:10 2014Vol:8 No:09 2014Vol:8 No:08 2014Vol:8 No:07 2014Vol:8 No:06 2014Vol:8 No:05 2014Vol:8 No:04 2014Vol:8 No:03 2014Vol:8 No:02 2014Vol:8 No:01 2014
Vol:7 No:12 2013Vol:7 No:11 2013Vol:7 No:10 2013Vol:7 No:09 2013Vol:7 No:08 2013Vol:7 No:07 2013Vol:7 No:06 2013Vol:7 No:05 2013Vol:7 No:04 2013Vol:7 No:03 2013Vol:7 No:02 2013Vol:7 No:01 2013
Vol:6 No:12 2012Vol:6 No:11 2012Vol:6 No:10 2012Vol:6 No:09 2012Vol:6 No:08 2012Vol:6 No:07 2012Vol:6 No:06 2012Vol:6 No:05 2012Vol:6 No:04 2012Vol:6 No:03 2012Vol:6 No:02 2012Vol:6 No:01 2012
Vol:5 No:12 2011Vol:5 No:11 2011Vol:5 No:10 2011Vol:5 No:09 2011Vol:5 No:08 2011Vol:5 No:07 2011Vol:5 No:06 2011Vol:5 No:05 2011Vol:5 No:04 2011Vol:5 No:03 2011Vol:5 No:02 2011Vol:5 No:01 2011
Vol:4 No:12 2010Vol:4 No:11 2010Vol:4 No:10 2010Vol:4 No:09 2010Vol:4 No:08 2010Vol:4 No:07 2010Vol:4 No:06 2010Vol:4 No:05 2010Vol:4 No:04 2010Vol:4 No:03 2010Vol:4 No:02 2010Vol:4 No:01 2010
Vol:3 No:12 2009Vol:3 No:11 2009Vol:3 No:10 2009Vol:3 No:09 2009Vol:3 No:08 2009Vol:3 No:07 2009Vol:3 No:06 2009Vol:3 No:05 2009Vol:3 No:04 2009Vol:3 No:03 2009Vol:3 No:02 2009Vol:3 No:01 2009
Vol:2 No:12 2008Vol:2 No:11 2008Vol:2 No:10 2008Vol:2 No:09 2008Vol:2 No:08 2008Vol:2 No:07 2008Vol:2 No:06 2008Vol:2 No:05 2008Vol:2 No:04 2008Vol:2 No:03 2008Vol:2 No:02 2008Vol:2 No:01 2008
Vol:1 No:12 2007Vol:1 No:11 2007Vol:1 No:10 2007Vol:1 No:09 2007Vol:1 No:08 2007Vol:1 No:07 2007Vol:1 No:06 2007Vol:1 No:05 2007Vol:1 No:04 2007Vol:1 No:03 2007Vol:1 No:02 2007Vol:1 No:01 2007