Multimillion Atom Molecular-Dynamics Simulations of Nanostructured Materials and Processes on Parallel Computers

Abstract

Materials by design efforts have thus far focused on controlling structures at diverse length scales — atoms, defects, fibers, interfaces, grains, pores, etc. Because of the inherent complexity of such multiscale materials phenomena, atomistic simulations are expected to play an important role in the design of materials such as metals, semiconductors, ceramics, and glasses [1]. In recent years, we have witnessed rapid progress in large-scale atomistic simulations, highly efficient algorithms for massively parallel machines, and immersive and interactive virtual environments for analyzing and controlling simulations in real time. As a result of these advances, simulation efforts are being directed toward reliably predicting properties of materials in advance of fabrication. Thus, materials simulations are capable of complementing and guiding experimental search for new and novel materials.