Computational Materials Science:
A Scientific Revolution About to Materialize
Materials Component
Strategic
Simulation Initiative
March 5, 1999
I. Executive Summary
Preamble: From the Bronze Age to the silicon-driven Information Age, civilization has defined itself — and advanced itself — by mastering new materials. Advances in materials drive economic, social, and scientific progress and profoundly shape our everyday lives. Today, thanks to increasingly powerful computers, the materials science community finds itself on the verge of another revolution. In this new era, extensive computational modeling will complement and sometimes even replace traditional methods of trial-and-error experimentation. With simulation, scientists will guide advanced materials development and will comprehend how materials form, how they react under changing conditions, and how they can be optimized for better performance.
Overview: The terascale power envisioned for SSI represents an unprecedented opportunity to greatly increase the rate of discovery, reduce the time for development, and optimize processing routes to strategic materials vital for society and essential to DOE missions. This report addresses the importance of materials, the scientific challenges posed by materials research, the readiness of the community to use terascale computers to meet these challenges, and the opportunities to build collaborative efforts across disciplines. We offer a number of representative examples to give a flavor of both the excitement in the field and the promise that terascale computing affords. The examples provide nine different one-page color highlights, representing a cross section of computational materials science, each poised to exploit terascale computing. READ THE EXAMPLES to visualize what is ready now and what the future promises.
Societal Benefit: Materials underpin major industries, steer global markets, and are critical to national and economic security. Enhanced material performance and low-cost materials processing are essential to the DOE's mission for increased efficiency in energy production and consumption and for the successful deployment of environmentally benign products. Numerous federal studies highlight the widespread economic and strategic importance of materials, leading to support for basic materials research that complements focused industrial R&D.
Science: Scientists have a handle on the smallest length scale, which cannot be seen with a microscope, and the largest length scale, which can be seen with the naked eye. In between is an intermediate length scale where there are particularly exciting new frontiers. The primary scientific challenge is to uncover the elusive connections in the hierarchy of time and length scales and to unravel the complexity of interactions that govern the properties and performance of materials. Terascale modeling and simulation makes this challenge achievable.
Readiness: In materials science, simulation has become as essential as experiment and theory. The 1998 Nobel Prize awarded to Prof. W. Kohn for the development of density functional theory is just one indication of the success and promise in this rapidly advancing field. Many of the tools to attack the scientific challenges are "terascale ready." The newly created BES Center for Computational Materials Science establishes an infrastructure for bringing multidisciplinary teams together and will ensure that the community promptly assimilates new tools and new ideas.
Crosscutting Opportunities: The generic nature of complexity of phenomena that exist over a large range of length and time scales, which are dynamic and which are not scale invariant, is a common theme throughout SSI. Specific synergies exist between the materials initiative and combustion, earth, life, and chemical sciences as well as fusion energy and ASCI materials programs. The needed advances in applied mathematics, computer science, and infrastructure are of a nature that would be broadly applicable in other disciplines.
