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WW5.05 - Closing the Loop: High-Throughput Structure/Property Correlation 
Date/Time:
April 23, 2014   3:30pm - 4:00pm
 
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While high-throughput inorganic library synthesis is relatively well-established, high-throughput characterization of properties is a much greater and idiosyncratic challenge, and high-throughput structure determination is in its infancy. We use cosputtering to routinely prepare thin film composition spreads and have developed a suite of techniques to measure electrical and electrocatalytic properties. We have also developed experimental techniques for rapidly collecting x-ray diffraction data using high-energy synchrotron radiation, an approach in which a wide range of scattering vectors is intercepted by a two-dimensional detector. Manual XRD data analysis and interpretation is time-consuming and highly labor intensive. We have addressed the challenge of creating efficient computational methods for XRD analysis using tight integration of statistical machine learning methods, to deal with noise and uncertainty in the measurement data, with optimization and inference techniques that incorporate the rich set of constraints inherent in the underlying materials physics and chemistry. We have found that adding a so-called human computation component (along the lines of the FoldIt project) can dramatically improve the efficiency of the automated tasks. This approach is enabling us to gain insights and knowledge from the deluge of data, capturing and distilling structure/processing/property relations in multicomponent materials.
 


 
 
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