designing new materials tagged posts

Designing New Materials from ‘Small’ Data

Predictive materials discovery framework.

Predictive materials discovery framework.

A novel workflow combining machine learning and density functional theory calculations has been developed by Northwestern Engineering and Los Alamos National Laboratory to create design guidelines for new materials that exhibit useful electronic properties, such as ferroelectricity and piezoelectricity. Few layered materials have these qualities in certain geometries – crucial for developing solutions to electronics, communication, and energy problems – ie there was very little data from which to formulate the guidelines using traditional research approaches.

“When others look for new materials, typically they look in places where they have a lot of data from similar materials...

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