Load Transfer Mechanisms of Boron Nitride Nanotube Reinforced Metal Composites

Huck Beng Chew, University of Illinois at Urbana-Champaign

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Revathi Jambunathan, Ruizhi Li, Huck Beng Chew, Haoran Wang, Abhilash Harpale, Soumendu Bagchi, Yue Cui, SIVASAKTHYA MOHAN

The objective of this proposed research is to enable the controlled nanopatterning of multilayer graphene, by understanding and predicting the dependence of the plasma-etched graphene nanostructure on the plasma process conditions. Controlled patterning of graphene is a critical obstacle to achieving graphene-based devices and products, including wide bandgap semiconductors for solid state lighting, and porous media for high-energy-efficient water filters and ultrafast lithium transport in high capacity batteries. This research is motivated by recent experimental efforts which demonstrate the rich spectrum of possible etching patterns that can be achieved by the plasma treatment of graphene. Here, we propose to use large-scale massively-parallel molecular dynamics (MD) simulations to elucidate the nanoscale plasma-graphene surface chemistry. Results from MD will in turn be used in a micromechanics model to predict the plasma-patterned graphene nanostructures. Blue Waters is uniquely required because of (a) the large number of computational parameters to be studied (temperature, ion energy, edge versus basal plane etching, thickness of multilayer graphene), as well as (b) the use of computationally-expensive reactive force-field potentials to account for bond breaking and reforming process during plasma etching. Our request here is for 280,000 node hours on Blue Waters with 1 TB of storage space.