Briefs

Sales method pays off for materials scientists Data mining used to predict crystal structures

Eve Downing, News Office Correspondent July 19, 2006

The same computer methods used by online sales sites to suggest books to customers can help predict the crystal structures of materials, MIT researchers have found.

These structures are key to designing new materials and improving existing ones, which means that everything from batteries to airplane wings could be influenced by the new method.

The scientists report their findings in the July 9 online edition of Nature Materials.

Using a technique called data mining, the MIT team preloaded the entire body of historical knowledge of crystal structures into a computer algorithm, or program, which they had designed to make correlations among the data based on the underlying rules of physics.

Harnessing this knowledge, the program then delivers a list of possible crystal structures for any mixture of elements whose structure is unknown. The team can then run that list of possibilities through a second algorithm that uses quantum mechanics to calculate precisely which structure is the most stable energetically -- a standard technique in the computer modeling of materials.

The latest research work has been published by Nature Materials under the title "Predicting crystal structure by merging data mining with quantum mechanics" (Volume 5, Number 8, Pages 641-646, August 2006) Abstract,

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