How Supercomputers Will Yield a Golden Age of Materials Science

With supercomputers and the equations of quantum mechanics, scientists are designing new materials atom by atom, before ever running an experiment

In 1878 Thomas Edison set out to reinvent electric lighting. To develop small bulbs suitable for indoor use, he had to find a long-lasting, low-heat, low-power lighting element. Guided largely by intuition, he set about testing thousands of carbonaceous materials—boxwood, coconut shell, hairs cut from his laboratory assistant’s beard. After 14 months, he patented a bulb using a filament made of carbonized cotton thread. The press heralded it as the “Great Inventor’s Triumph in Electric Illumination.” Yet there were better filament materials. At the turn of the century, another American inventor perfected the tungsten filament, which we still use in incandescent lightbulbs today. Edison’s cotton thread became history.

Materials science, the process of engineering matter into new and useful forms, has come a long way since the days of Edison. Quantum mechanics has given scientists a deep understanding of the behavior of matter and, consequently, a greater ability to guide investigation with theory rather than guesswork. Materials development remains a painstakingly long and costly process, however. Companies invest billions designing novel materials, but successes are few and far between. Researchers think of new ideas based on intuition and experience; synthesizing and testing those ideas involve a tremendous amount of trial and error. It can take months to evaluate a single new material, and most often the outcome is negative. As our Massachusetts Institute of Technology colleague Thomas Eagar has found, it takes an average of 15 to 20 years for even a successful material to move from lab testing to commercial application. When Sony announced the commercialization of the lithium-ion battery in 1991, for example, it seemed like a sudden, huge advance—but in fact, it took hundreds or thousands of battery researchers nearly two decades of stumbling, halting progress to get to that point.

Yet materials science is on the verge of a revolution. We can now use a century of progress in physics and computing to move beyond the Edisonian process.

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