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December 5, 2013

Supercomputing Raises Materials Science to New Heights

Tiffany Trader
Scientific American chemistry image

Materials science, also called materials engineering, is on the cusp of a new era, emboldened by advances in computational power and quantum mechanics. For some time now, manufacturers have used supercomputers to design better airplanes, cars and other equipment, but now scientists are using similar techniques to develop new materials from scratch.

A recent article in Scientific American authored by Gerbrand Ceder, a professor of materials science and engineering at the Massachusetts Institute of Technology, and Kristin Persson, a staff scientist at Lawrence Berkeley National Laboratory, shines a light on the important discipline of computer-driven materials design. Thanks to the powerful combination of supercomputing and advanced mathematics, it’s now possible to build new materials atom by atom.

The method is referred to as high-throughput computational materials design, and it’s responsible for a host of sophisticated developments – improved batteries, solar cells, fuel cells, computer chips, and many other technologies.

Before these digital prototyping tools were invented, designing new materials required a lot of grunt work. Breakthroughs occurred only after much trial and error and guesswork. The new process is remarkably more streamlined and efficient, allowing researchers to virtually test thousands of materials in a very short amount of time.

Going back to the late 1800s, an inventor like Thomas Edison, was guided mainly by intuition and arduous trial and error. Testing materials one at a time, it took Edison 14 months to develop and patent a bulb using a filament made of carbonized cotton thread. Several years later, another American inventor discovered a better material, tungsten filament, which is still used in incandescent lightbulbs to this day.

Even the Sony lithium-ion battery, announced in 1991 – hailed as a huge advance – was the result of decades of research performed by thousands of researchers.

But thanks to high-throughput computing, materials science is headed for even bigger things.

“Materials science is on the verge of a revolution,” write the authors of the Scientific American piece. “We can now use a century of progress in physics and computing to move beyond the Edisonian process. The exponential growth of computer-processing power, combined with work done in the 1960s and 1970s by Walter Kohn and the late John Pople, who developed simplified but accurate solutions to the equations of quantum mechanics, has made it possible to design new materials from scratch using supercomputers and first-principle physics.”

Materials are made up of chemical compounds. Some like battery electrodes are composites of several compounds, others like graphene, are much simpler, consisting of only one element, carbon. High-throughput computational materials design uses powerful supercomputers to virtually analyze hundreds or thousands of chemical compounds at a time looking for specific properties.

A material’s properties – such as density, hardness, shininess, electronic conductivity, and so forth – are determined by the quantum characteristics of the underlying atoms. What high-throughput materials design does is virtually build new materials based on thousands of quantum-mechanical calculations. Virtual atoms become the building blocks of virtual crystal structures. The supercomputer creates hundreds or thousands of these virtual compounds and then it assesses a range of properties, such as shape, size, conductivity, reflectivity, and so on. The computer is asked to screen for a set of desirable properties, and return the most promising prospects. At each step of the way, researchers can further refine their results.

The article asserts that a golden age of materials design is unfolding. Earlier innovations such as chip-grade silicon and fiber-optic glass are integral to the modern era, and many more potential breakthroughs – in areas such as clean-energy, lightweight metal alloys, and even the future of supercomputing itself (post-silicon era anyone?) – are just waiting for the right material to be invented.

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