Bridging finite element-molecular dynamics method for multiscale modeling of solids

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Nanotechnology has recently emerged as a rapidly growing field. The applications of nanoscience and nanotechnology are immense: nano-materials are used to strengthen composites and alloys; nano-mechanics govern 'smart' materials, capable of healing themselves from cracks; nano-biomechanics can be used to directly study the most inaccessible parts of the human body, etc. Along with rapid progress in nano-scale materials and systems, there is an increasing demand for probing into fine space and time scale. The main objective of this research is to develop an effective multiscale modeling method to practically simulate and analyze nano-scale problems, over a wide range of length and time scales. This method will be used to study problems, such as: behaviour of dislocations in metal crystal lattices, influence of new alloying and added elements on mechanical properties of metals, mechanical behaviour of HAp-TZP(3Y) nano-composite, fracture of defected carbon nanotubes, and dynamic behaviour of multi-wall carbon nanotubes used in nanoelectromechanical systems. Next by incorporating molecular simulations and a nonlinear continuum mechanics-based constitutive formulation that includes the behaviour of the polymer materials, a hyperelastic multiscale modeling technique will be developed. This technique will be employed to predict the elastic properties of polycarbonate (BPDA) and polyimide (APB) monomers. Finally the effects of nano-particles on the toughness of nano-composites, ZrO2/nano-SiC will be investigated. Overall, the proposed research aims to provide effective engineering tools for design and fabrication of nano-structured materials and systems. This will in turn lead to new theoretical developments and commercial applications in the nanotechnology area; and thus will bring competitive advantages to the Canadian companies in producing innovative nano-products in the very rapid growing market globally. The proposed research focus is in line with the priority research area as identified by NSERC in the 2000-2002 reallocations exercise report for GSC 13 and the newly established Canadian National Institute of Nanotechnology.