The impact of supercomputing capabilities on U.S. materials science and technology

A committee was formed under the auspices of the National Academy of Sciences to identify areas of materials science and engineering where a major impact might be realized, resulting from the emergence of supercomputer technology. A great number of examples of exciting individual computational science were identified: Atomistic and electronic structure calculations on metals, semiconductors, and polymers; statistical mechanical studies of alloy phase diagrams; and fundamental modeling of fracture and deformation in metals, ceramics, and glasses are among those that are vigorously exploiting supercomputer technology. Moreover, electronic structure effects on a scale of angstroms are being coupled with microstructural aspects on a scale of micrometers, and these are further coupled to continuum effects on a scale of centimeters. Supercomputers are emerging as powerful and cost-effective tools, not only for the furtherance of materials science, but also for linking this science with engineering, design, and manufacturing. In this paper each example stands alone, consisting of a brief technological background followed by the specific supercomputer examples.