ABSTRACT This study presents the first stage of a multi-scale numerical framework designed to predict the non-linear constitutive behavior of metal-composite interfaces in titanium-graphite fiber metal laminates. Scanning electron microscopy and x-ray diffraction techniques are used to characterize the baseline physical and chemical state of the interface. The physics of adhesion between the metal and polymer matrix composite components are then evaluated on the atomistic scale using molecular dynamics simulations. Interfacial mechanical properties are subsequently derived from these simulations using classical mechanics and thermodynamics. These molecular-level property predictions are used in a companion study to parameterize a continuum-level finite element model of the interface by means of a traction-separation constitutive law. Extension of the proposed approach to other dissimilar metal- or metal oxide-polymer interfaces is also discussed.
Cite this paper
nullJ. Hundley, H. Hahn, J. Yang and A. Facciano, "Multi-Scale Modeling of Metal-Composite Interfaces in Titanium-Graphite Fiber Metal Laminates Part I: Molecular Scale," Open Journal of Composite Materials, Vol. 1 No. 1, 2011, pp. 19-37. doi: 10.4236/ojcm.2011.11003.
 J. W. Gunnink, A. Vlot, T. J. de Vries, and W. van der Hoeven. “Glare Technology Development 1997-2000,” Applied Composite Materials, Vol. 9, No. 4, 2002, pp. 201-219.
 J. L. Miller, D. J. Progar, W. S. Johnson, and T. L. St. Clair. “Preliminary Evaluation of Hybrid Titanium Composite Laminates,” NASA TM-109095, 1994.
 C. A. J. R. Vermeeren, T. Beumler, J. L. C. G. de Kanter, O. C. van der Jagt, and B. C. Out. ”Glare Design Aspects and Philosophies,” Applied Composite Materials, Vol. 10, No. 4, 2003, pp. 257-276.
 S. Bernhardt, M. Ramulu, and A. S. Kobayashi. “Low-Velocity Impact Response Characterization of a Hybrid Titanium Composite Laminate,” Journal of Engineering Materials and Technology, Vol. 129, No. 4, 2007, pp. 220-226.
 H. S. Seo, J. M. Hundley, H. T. Hahn, and J. M. Yang. “Numerical Simulation of Glass-Fiber-Reinforced Aluminum Laminates with Diverse Impact Damage.” AIAA Journal, Vol 48, No. 3, 2010, pp. 676-687.
 L. B. Greszczuk. “Stress Concentrations and Failure Criteria for Orthotropic and Anisotropic Plates with Circular Openings,” Proceedings Composite Materials Testing and Design 2nd Conference, Anaheim CA, 1971, pp. 363-381.
 J. M. Hundley, H. T. Hahn, J. M. Yang, and A. B. Facciano. “Three-Dimensional Progressive Failure Analysis of Bolted Titanium-Graphite Fiber Metal Laminate Joints,” Journal of Composite Materials, Vol. 45, No. 7, 2011, pp. 751-769.
 B. Kolesnikov, L. Herbeck, and A. Fink. “CFRP/Titanium Hybrid Material for Improving Composite Bolted Joints,” Composite Structures, Vol. 83, 2007, pp. 368-380.
 R. G. J. van Rooijen, J. Sinke, T. J. de Vries, and S. van der Zwaag. ”The Bearing Strength of Fiber Metal Laminates,” Journal of Composite Materials, Vol. 40, No. 1, 2008, pp. 5-19.
 G. Lawcock, L. Ye, Y. W. Mai, and C. T. Sun. “The Effect of Adhesive Bonding Between Aluminum and Composite Prepreg on the Mechanical Properties of Carbon-Fiber-Reinforced Metal Laminates,” Composites Science and Technology, Vol. 57, 1997, pp. 5-45.
 G. Wu, J. M. Yang, and H. T. Hahn. “The Impact Properties and Damage Tolerance of Bi-Directionally Reinforced Fiber Metal Laminates,” Journal of Materials Science, Vol. 42, No. 3, 2007, pp. 948-957.
 T. Q. Cobb, W. S. Johnson, S. E. Lowther, and T. L. St. Clair. “Optimization of Surface Treatment and Adhesive Selection for Bond Durability in Ti-15-3 Laminates,” Journal of Adhesion, Vol. 71, 1999, pp. 115-141.
 P. Molitor, V. Barron, and T. Young. “Surface Treatment of Titanium for Adhesive Bonding to Polymer Composites: A Review,” Journal of Adhesion and Adhesives, Vol 21, 2001, pp. 129-136.
 S. E. Lowther, C. Park, and T. L. St. Clair. “A Novel Surface Treatment for Titanium Alloys,” NASA TM-99-22, 1999.
 C. Ohara, T Hongo, A. Yamazaki, and T. Nagoya. “Synthesis and Characterization of Brookite/Anatase Complex Thin Film,” Applied Surface Science, Vol. 254, 2008, pp. 6619-6622.
 Joint Committee on Powder Diffraction Standards - International Center for Diffraction Data. “Powder Diffraction File Card Number 44-1294,” Powder Diffraction File, 1996.
 Joint Committee on Powder Diffraction Standards - International Center for Diffraction Data. “Powder Diffraction File Card Number 21-1276,” Powder Diffraction File, 1996.
 J. M. Hundley, J. M. Yang, H. T. Hahn, and A. B. Facciano. “Bearing Strength Analysis of Hybrid Titanium Composite Laminates,” AIAA Journal Vol. 46, No. 8, 2008, pp. 2074-2085.
 Cytec Engineered Materials. “CYCOM 977-3 Toughened Epoxy Resin Technical Datasheet,” 2005.
 Accelrys Inc. “Materials Studio User’s Manual,” Version 4.4, 2008.
 H. Sun. “COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase Applications, Overview with Details on Alkane and Benzene Compounds,” Journal of Physical Chemistry B, Vol. 102, No. 38, 1998, pp. 7338-7364.
 D. W. Kim, N. Enomoto, Z. E. Nakagawa, and K. Kawamure. “Molecular Dynamic Simulation in Titanium Dioxide Polymorphs: Rutile, Brookite, and Anatase,” Journal of the American Ceramic Society, Vol. 79, No. 4, 1996, pp. 1095-1099.
 H. Kn?zinger. “Specific Poisoning and Characterization of Catalytically Active Oxide Surfaces,” Advances in Catalysis, Vol. 25, 1976, 184-271.
 W. Zhao. “Modeling of Ultrasonic Processing,” MS thesis, Massachusetts Institute of Technology, Cambridge, 2005.
 I. Yarovsky and E. Evans. “Computer Simulation of Structure and Properties of Crosslinked Polymers: Application to Epoxy Resins,” Polymer, Vol. 43, 2002, pp. 963-969.
 S. Kisin, J. B. Vuki?, P. G. T. van der Varst, G. de With G., C. E. and Koning. “Estimating the Polymer-Metal Work of Adhesion from Molecular Dynamics Simulations,” Chemistry of Materials, Vol. 19, 2007, pp. 903-907.
 I. Yarovsky. “Atomistic Simulation of Interfaces in Materials: Theory and Applications,” Australian Journal of Physics, Vol. 50, 1997, pp. 407-424.
 D. J. Henry, C. A. Lukey, E. Evans, and I. Yarovsky. “Theoretical Study of Adhesion Between Graphite, Polyester and Silica Surfaces,” Molecular Simulation, Vol. 39, No. 6-7, 2005, pp. 449-455.
 D. N. Theodorou and U. W. Suter. “Atomistic Modeling of Mechanical Properties of Polymeric Glasses,” Macromolecules, Vol. 19, 1986, pp. 139-154.