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Simulation of Fracture Nucleation in Cross-Linked Polymer Networks

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Abstract

A novel atomistic simulation method is developed whereby polymer systems can undergo strain-rate-controlled deformation while bond scission is enabled. The aim is to provide insight into the nanoscale origins of fracture. Various highly cross-linked epoxy systems including various resin chain lengths and levels of nonreactive dilution were examined. Consistent with the results of physical experiments, cured resin strength increased and ductility decreased with increasing cross-link density. An analysis of dihedral angle activity shows the locations in the molecular network that are most absorptive of mechanical energy. Bond scission occurred principally at cross-link sites as well as between phenyl rings in the bisphenol moiety. Scissions typically occurred well after yield and were accompanied by steady increases in void size and dihedral angle motion between bisphenol moieties and at cross-link sites. The methods developed here could be more broadly applied to explore and compare the atomistic nature of deformation for various polymers such that mechanical and fracture properties could be tuned in a rational way. This method and its results could become part of a solution system that spans multiple length and time scales and that could more completely represent such mechanical events as fracture.

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Acknowledgements

This work is supported by the Low Density Materials program of the U.S. Air Force Office of Scientific Research task number 11RX06COR and Air Force Materials and Manufacturing Directorate contract number FA8650-07-D-5800. The facilities of the U.S. Air Force Research Laboratory—Department of Defense Supercomputing Resource Center were also utilized.

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Authors and Affiliations

  1. Composites Branch, Air Force Research Laboratory, 2941 Hobson Way, Wright-Patterson AFB, OH, 45433-7750, USA

    J. C. Moller, S. A. Barr, E. J. Schultz & T. D. Breitzman

  2. Department of Mechanical and Manufacturing Engineering, Miami University, 56D Engineering Building, Oxford, OH, 45056, USA

    J. C. Moller

  3. Universal Technology Corporation, 1270 North Fairfield Road, Dayton, OH, 45432, USA

    S. A. Barr

  4. Chenega Federal Systems, LLC., 10505 Furnace Road, Suite 205, Lorton, VA, 22079, USA

    E. J. Schultz

  5. Soft Matter Branch, Air Force Research Laboratory, 2941 Hobson Way, Wright-Patterson AFB, OH, 45433-7750, USA

    R. J. Berry

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  1. J. C. Moller
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Correspondence to J. C. Moller.

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Moller, J.C., Barr, S.A., Schultz, E.J. et al. Simulation of Fracture Nucleation in Cross-Linked Polymer Networks. JOM 65, 147–167 (2013). https://doi.org/10.1007/s11837-012-0511-1

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  • DOI: https://doi.org/10.1007/s11837-012-0511-1

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