Supercomputer-Driven Materials Design [Slide Show]

How scientists are using computing power to design new materials from scratch
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When Computers Learn Chemistry:

Materials scientists spend a lot of time swapping new elements into known compounds. Maps such as the computer-generated chart above, which shows the elements that can easily substitute for one another, greatly simplify matters.....[ More ]

The Electron Road Map:

An important part of identifying new transparent conductors and other useful materials is to determine the compound’s “band structure”—essentially a road map for electrons. Understanding how the electrons can move through a crystal reveals its ultimate properties.....[ More ]

The Hunt for Transparent Conductors:

By computationally screening thousands of oxides, researchers at M.I.T. and the Catholic University of Louvain in Belgium identified several new transparent conductors, including this unusual structure, oxygen-doped boron (B6O).....[ More ]

Crystal-Clear Confirmation:

This x-ray diffraction pattern confirms that the samples researchers made in the lab do indeed contain the crystal structure the computer predicted.....[ More ]

A New Phosphate for Batteries:

The phosphate compound Li9V3(P2O7)3(PO4)2, which shows promise as a battery electrode, is another previously unknown material that high-throughput computing pulled from thin air. Once researchers determined that the compound could, in theory, be made, they synthesized samples in the laboratory.....[ More ]

Showing Their Metal:

In the chemical formula for the sidorenkites —Li3M(CO3)(PO4)—“M” stands for one of many metals that could be used in the compound. Scientists have made versions using magnesium, iron, manganese, nickel, cobalt and copper.....[ More ]

A New Class of Lithium Battery Electrode:

Using high-throughput computing, scientists in Gerbrand Ceder’s group at the Massachusetts Institute of Technology identified a class of compounds, called sidorenkites , as potential lithium battery electrode materials.....[ More ]

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