NSF/Sandia: Collaborative Research: Adaptive Hierarchical Multiscale Framework for Modeling the Deformation of Ultra-Strong Nano-Structured Materials

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Abstract Nano-structured materials are extremely attractive for applications requiring high strength and ductility. Two such areas are: (1) nano-layered composites for future aerospace applications demanding high strength-to-weight ratios; and (2) next-generation interconnect and packaging components in future generations of electronic devices. While atomistic Molecular Dynamics (MD) simulations are the most reliable tools for investigating deformation phenomena at the nano-scale (in absence of electronic structure considerations), they are limited to very small volumes and short simulation times. Likewise, dislocation dynamics simulations are limited in the ability to resolve the core structure of defects and to incorporate dislocation nucleation events without ad hoc assumptions. We plan to develop an adaptive hierarchical multiscale framework (AHMF) , where appropriate scale and physics are selected adaptively based on model error estimators.. Using this framework, we plan to investigate the deformation characteristics of two classes of nano-structured materials: polycrystalline nano-twinned copper inter-connects, and multi-layer nano-composites. We will apply these new tools to the design of bcc/fcc nano-layered materials, and the development of nano-twinned Cu interconnect lines with ultra-high strength and normal conductivity so that they can act as free standing interconnects.