Multiscale Modeling of Novel Metal-Carbon Nanocomposites

Iwona Jasiuk, University of Illinois at Urbana-Champaign

Usage Details

We propose to use Blue Waters to model novel metal-carbon nanocomposites, called covetics. Covetics are metals infused with carbon in a melted state under an electric current. Experiments have shown that covetics have superior mechanical, thermal, and electrical properties compared to base metals. However, the role of the added carbon on materials performance is still not well understood. The proposed project will focus on copper and aluminum covetics which are of high interest in electronics, power transmission, and other industries. The objectives are to (1) build an atomistic model using molecular dynamics method (software LAMMPS) to obtain a fundamental understanding of the material response and provide inputs for a continuum model, and (2) create experimentally-based continuum level finite element models (software Abaqus) to predict bulk properties of covetics. Such multiscale atomistic-to-continuum model requires very high computational resources due to the hierarchical structure of covetics.