Hostname: page-component-586b7cd67f-r5fsc Total loading time: 0 Render date: 2024-11-26T22:48:50.107Z Has data issue: false hasContentIssue false
  • English
  • Français

Polymer indentation with mesoscopic molecular dynamics

Published online by Cambridge University Press:  06 November 2013

Javier R. Rocha ,
Kevin Z. Yang ,
Travis Hilbig ,
Witold Brostow  and
Ricardo Simoes
Javier R. Rocha
Affiliation:
Laboratory of Advanced Polymers and Optimized Materials (LAPOM), Department of Materials Science and Engineering and Department of Physics, University of North Texas, Denton, Texas 76207
Kevin Z. Yang
Affiliation:
Laboratory of Advanced Polymers and Optimized Materials (LAPOM), Department of Materials Science and Engineering and Department of Physics, University of North Texas, Denton, Texas 76207
Travis Hilbig
Affiliation:
Laboratory of Advanced Polymers and Optimized Materials (LAPOM), Department of Materials Science and Engineering and Department of Physics, University of North Texas, Denton, Texas 76207
Witold Brostow*
Affiliation:
Laboratory of Advanced Polymers and Optimized Materials (LAPOM), Department of Materials Science and Engineering and Department of Physics, University of North Texas, Denton, Texas 76207
Ricardo Simoes
Affiliation:
School of Technology, Polytechnic Institute of Cávado and Ave, Campus do IPCA, 4750-810 Barcelos, Portugal; and Institute for Polymers and Composites - IPC/I3N, University of Minho, Campus de Azurem, 4800-058 Guimaraes, Portugal
*
a)Address all correspondence to this author. e-mail: [email protected]
Get access

Abstract

Indentation tests are used to determine the hardness of a material, e.g., Rockwell, Vickers, or Knoop. The indentation process is empirically observed in the laboratory during these tests; the mechanics of indentation is insufficiently understood. We have performed first molecular dynamics computer simulations of indentation resistance of polymers with a chain structure similar to that of high density polyethylene (HDPE). A coarse grain model of HDPE is used to simulate how the interconnected segments respond to an external force imposed by an indenter. Results include the time-dependent measurement of penetration depth, recovery depth, and recovery percentage, with respect to indenter force, indenter size, and indentation time parameters. The simulations provide results that are inaccessible experimentally, including continuous evolution of the pertinent tribological parameters during the entire indentation process.

Keywords

polymernanoindentationmolecular dynamics simulation
Type
Articles
Information
Journal of Materials Research , Volume 28 , Issue 21 , 14 November 2013 , pp. 3043 - 3052
Copyright
Copyright © Materials Research Society 2013 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Suwanprateeb, J.: A comparison of different methods in determining load- and time-dependence of Vickers hardness in polymers. Polym. Test. 17, 495 (1998).CrossRefGoogle Scholar
Amitay-Sadovsky, E. and Wagner, H.D.: Evaluation of Young's modulus of polymers from Knoop microindentation tests. Polymer 39, 2387 (1998).CrossRefGoogle Scholar
Anand, L. and Ames, N.M.: On modeling the micro-indentation response of an amorphous polymer. Int. J. Plast. 22, 1123 (2006).CrossRefGoogle Scholar
Lu, Y.C. and Shinozaki, D.M.: Effects of substrate constraint on micro-indentation testing of polymer coatings. Mater. Sci. Eng. 396, 77 (2005).CrossRefGoogle Scholar
Li, X. and Bhushan, B.: A review of nanoindentation continuous stiffness measurement technique and its applications. Mater. Charact. 48, 11 (2002).CrossRefGoogle Scholar
Pathak, S., Swadener, J.G., Kalidindi, S.R., Courtland, H.W., Jepsen, K.J., and Goldman, H.M.: Measuring the dynamic mechanical response of hydrated mouse bone by nanoindentation. J. Mech. Behav. Biomed. Mater. 4, 34 (2011).CrossRefGoogle ScholarPubMed
Li, D., Chung, Y-W., Wong, M-S., and Sproul, W.D.: Nano-indentation studies of ultrahigh strength carbon nitride thin films. J. Appl. Phys. 74, 219 (1993).CrossRefGoogle Scholar
Jung, Y-G., Lawn, B.R., Martyniuk, M., Huang, H., and Hu, X.Z.: Evaluation of elastic modulus and hardness of thin films by nanoindentation. J. Mater. Res. 19, 3076 (2004).CrossRefGoogle Scholar
Suresh, S., Nieh, T-G., and Choi, B.W.: Nanoindentation of copper thin films on silicon substrates. Scr. Mater. 41, 951 (1999).CrossRefGoogle Scholar
Odegard, G.M., Gates, T.S., and Herring, H.M.: Characterization of viscoelastic properties of polymeric materials through nanoindentation. Exp. Mech. 45, 130 (2005).CrossRefGoogle Scholar
Ho, S.P., Riester, L., Drews, M., Boland, T., and LaBerge, M.: Nanoindentation properties of compression-moulded ultra-high molecular weight polyethylene. Proc. Inst. Mech. Eng. Part H J. Eng. Med. 217, 357 (2003).CrossRefGoogle ScholarPubMed
Klapperich, C., Komvopoulos, K., and Pruitt, L.: Nanomechanical properties of polymers determined from nanoindentation experiments. ASME 123, 624 (2001).Google Scholar
Park, K., Mishra, S., Lewis, G., Losby, J., Fan, Z., and Park, J.B.: Quasi-static and dynamic nanoindentation studies on highly crosslinked ultra-high-molecular-weight polyethylene. Biomaterials 25, 2427 (2004).CrossRefGoogle ScholarPubMed
Bischel, M., Vanlandingham, M.R., Eduljee, R.F., Gillespie, J.W., and Schultz, J.M.: On the use of nanoscale indentation with the AFM in the identification of phases in blends of linear low density polyethylene and high density polyethylene. J. Mater. Sci. 35, 221 (2000).CrossRefGoogle Scholar
Fossey, S.: Computer simulation of mechanical properties, in Performance of Plastics, edited by Brostow, W. (Hanser, Munich, Cincinnati, 2000).Google Scholar
Cleymand, F., Ferry, O., Kouitat, R., Billard, A., and von Stebut, J.: Influence of indentation depth on the determination of the apparent Young's modulus of bi-layer material: Experiments and numerical simulation. Surf. Coat. Technol. 200, 890 (2005).CrossRefGoogle Scholar
Alder, B.J. and Wainwright, T.E.: Studies in molecular dynamics. I. General method. J. Chem. Phys. 31, 459 (1959).CrossRefGoogle Scholar
Yamamoto, T.: Molecular dynamics modeling of polymer crystallization from the melt. Polymer 45, 1357 (2004).CrossRefGoogle Scholar
Yashiro, K., Furuta, A., and Tomita, Y.: Molecular dynamics simulation of polyethylene under cyclic loading: Effect of loading condition and chain length. Int. J. Mech. Sci. 52, 136 (2010).CrossRefGoogle Scholar
Blonski, S., Brostow, W., and Kubat, J.: Molecular-dynamics simulations of stress relaxation in metals and polymers. Phys. Rev. B 49, 6494 (1994).CrossRefGoogle ScholarPubMed
Terzis, A.F. and Paspalakis, E.: Recent Research Topics and Developments in Chemical Physics: From Quantum Scale to Macroscale (Transworld Research Network, Kerala, India, 2008).Google Scholar
Binder, K.: Monte Carlo, and Molecular Dynamics Simulations in Polymer Sciences (Oxford University Press, Oxford, UK, 1995).CrossRefGoogle Scholar
Kotelyanskii, M. and Theodorou, D.N.: Simulation Methods for Polymers (Marcel Dekker, New York, 2004).CrossRefGoogle Scholar
Brostow, W. and Simoes, R.: Tribological behavior of polymers simulated by molecular dynamics. J. Mater. Res. 27, 851 (2005).Google Scholar
Hilbig, T., Brostow, W., and Simoes, R.: Simulating scratch behavior of polymers with mesoscopic molecular dynamics. Mater. Chem. Phys. 139, 118 (2013).CrossRefGoogle Scholar
Brostow, W., Donahue, M., Karashin, C.E., and Simoes, R.: Graphical modeling and computer animation of tensile deformation in polymer liquid crystals (PLCs). Mater. Res. Innovat. 4, 75 (2001).CrossRefGoogle Scholar
Frankland, S.J.V., Harik, V.M., Odegard, G.M., Brenner, D.W., and Gates, T.S.: The stress-strain behavior of polymer-nanotube composites from molecular dynamics simulation. Compos. Sci. Technol. 63, 1655 (2003).CrossRefGoogle Scholar
Komanduri, R., Chandrasekaran, N., and Raff, L.M.: Effect of tool geometry in nanometric cutting: A molecular dynamics simulation approach. Wear 219, 84 (1998).CrossRefGoogle Scholar
Komanduri, R. and Chandrasekaran, N.: Molecular dynamics simulation of atomic-scale friction. Phys. Rev. B 61, 14007 (2000).CrossRefGoogle Scholar
Komanduri, R., Chandrasekaran, N., and Raff, L.M.: MD simulation of indentation and scratching of single crystal aluminum. Wear 240, 113 (2000).CrossRefGoogle Scholar
Cheong, W.C.D. and Zhang, L.C.: Molecular dynamics simulation of phase transformation in silicon monocrystals due to nanoindentation. Nanotechnology 11, 173 (2000).CrossRefGoogle Scholar
Ma, X-L. and Yang, W.: Supersonic wave propagation in Cu under high speed cluster impact. Nanotechnology 15, 449 (2004).CrossRefGoogle Scholar
Zhang, L. and Tanaka, H.: On the mechanics and physics in the nano-indentation of silicon monocrystals. JSME Int J., Ser. A 42, 546 (1999).CrossRefGoogle Scholar
Hoover, W.G., de Groot, A.J., Hoover, C.G., Stowers, I.F., Kawai, T., Holian, B.L., Boku, T., Ihara, S., and Belak, J.: Large-scale elastic-plastic indentation simulations via nonequilibrium molecular dynamics. Phys. Rev. 42, 5844 (1990).CrossRefGoogle ScholarPubMed
Luo, C. and Sommer, J-U.: Coding coarse grained polymer model for LAMMPS and its application to polymer crystallization. Comput. Phys. Commun. 180, 1382 (2009).CrossRefGoogle Scholar
Baschnagel, J., Binder, K., Doruker, P., Gusev, A., Hahn, O., Kremer, K., Mattice, W., Muller-Plathe, F., Murat, M., Paul, W., Santos, S., Suter, U.W., and Tries, V.: Bridging the gap between atomistic and coarse-grained models of polymers: Status and perspectives, Adv. Polym. Sci. 152, 41 (2000).CrossRefGoogle Scholar
Brostow, W., Hinze, J.A., and Simoes, R.: Tribological behavior polymers simulated by molecular dynamics. J. Mater. Res. 19, 851 (2004).CrossRefGoogle Scholar
Brostow, W., Deshpande, S., Hilbig, T., and Simoes, R.: Molecular dynamics computer simulation of scratch resistance testing of polymers: Visualization. Polym. Bull. 70, 1457 (2013).CrossRefGoogle Scholar
Brostow, W., Cunha, A.M., and Simoes, R.: Generation of polymeric structures on a computer. Mater. Res. Innovat. 7, 19 (2003).CrossRefGoogle Scholar
Brostow, W., Deborde, J-L., Jaklewicz, M., and Olszynski, P.: Tribology with emphasis on polymers: Friction, scratch resistance and wear. J. Mater. Educ. 25, 119 (2003).Google Scholar
Brostow, W., Kovacevic, V., Vrsaljko, D., and Whitworth, J.: Tribology of polymers and polymer-based composites. J. Mater. Educ. 32, 273 (2010).Google Scholar
Beake, B.D., Bell, G.A., Brostow, W., and Chonkaew, W.: Nanoindentation creep and glass transition temperatures in polymers. Polym. Int. 56, 773 (2007).CrossRefGoogle Scholar
Brostow, W., Chonkaew, W., Mirshams, R., and Srivastava, A.: Characterization of grooves in scratch resistance testing. Polym. Eng. Sci. 48, 2060 (2008).CrossRefGoogle Scholar
Bratley, P., Fox, B.L., and Schrage, L.E., A Guide to Simulation, 2nd ed. (Springer Verlag, Berlin, Heidelberg, New York, 1987).CrossRefGoogle Scholar
Matozza, A., Serralunga, P., Hedenqvist, M.S., and Gedde, U.W.: Mesoscale modelling of penetrant diffusion in computer-generated polyethylene-spherulite-like structures. Polymer 47, 5588 (2006).CrossRefGoogle Scholar
Ritums, J., Neway, B., Doghieri, F., Bergman, G., Gedde, U.W., and Hedenqvist, M.S.: Assessing the transport properties of organic penetrants in low-density polyethylene using a “four-component” polymer free-volume model and a comparison with a semi empirical exponential model. J. Polym. Sci. Phys. 45, 723 (2007).CrossRefGoogle Scholar
Matozzi, A., Minelli, M., Hedenqvist, M.S., and Gedde, U.W.: Computer-built polyethylene spherulites for mesoscopic Monte Carlo simulation of penetrant diffusion: Influence of crystal widening and thickening. Polymer 48, 2453 (2007).CrossRefGoogle Scholar
Matozzi, A., Hedenqvist, M.S., and Gedde, U.W.: Diffusivity of n-hexane in poly(ethylene-co-octene)s assessed by molecular dynamics simulations. Polymer 48, 5174 (2007).CrossRefGoogle Scholar
Nilsson, F., Gedde, U.W., and Hedenqvist, M.S.: Penetrant diffusion in polyethylene spherulites assessed by a novel off-lattice Monte-Carlo technique. Eur. Polym. J. 45, 3409 (2009).CrossRefGoogle Scholar
Nilsson, F., Lan, X., Gkourmpis, T., Hedenqvist, M.S., and Gedde, U.W.: Modeling tie chains and trapped entanglements in polyethylene. Polymer 53, 3594 (2012).CrossRefGoogle Scholar
Goo, E.: The structure of matter: A science literacy course at USC. J. Mater. Educ. 24, 203 (2002).Google Scholar
Miller, K.L. and Wamser, C.C.: Materials science for the non-science major. J. Mater. Educ. 25, 189 (2003).Google Scholar
Roylance, D.: A new MSE curriculum. J. Mater. Educ. 26, 233 (2004).Google Scholar
Vanasupa, L. and Splitt, L.G.: Curricula for a sustainable future: A proposal for integrating environmental concepts into our curricula. J. Mater. Educ. 26, 293 (2004).Google Scholar
Meyyappan, M.: Nanotechnology education and training. J. Mater. Educ. 26, 313 (2004).Google Scholar
Hagg Lobland, H.E.: Strange matter: Student impressions of a museum exhibit by the Materials Research Society. J. Mater. Educ. 27, 29 (2005).Google Scholar
Klein, L.C.: Implementing an undergraduate interdisciplinary concentration in nanomaterials science and engineering. J. Mater. Educ. 28, 7 (2006).Google Scholar
Shieh, D-B., Yeh, C-S., Chang, W-C., and Tzeng, Y.: The integration of biomedical nanotechnology education program in Taiwan. J. Mater. Educ. 29, 107 (2007).Google Scholar
Skoulidis, N. and Polatoglou, H.M.: Integrated tool for the teaching of structural and optical properties of nanostructures. J. Mater. Educ. 29, 117 (2007).Google Scholar
Hess, M.: Integration of materials science in the education of high school teachers in an advanced course program. J. Mater. Educ. 33, 141 (2011).Google Scholar