Simulating Materials Properties

J. Bernholc, E. L. Briggs, M. Buongiorno Nardelli, K. Rapcewicz, C. Roland and M. Wensell,
North Carolina State University

tubeLarge-scale ab initio dynamics can reliably predict the atomic pathways of phase transformations, failure mechanisms under mechanical load and even chemical reactions. We use interactive 3D visualizations, videos and images to illustrate the impact of modern visualization techniques on both the initial analysis and presentations towide audiences. The specific examples include C60 dynamics, surface melting of Si, ductile and brittle behavior of carbon nanotubes, and surfaces of nitride semiconductors.