NU 2013-102
Inventors
Kyle Michel
Christopher M. Wolverton*
Short Description
Hybrid software tool aids in solution of crystal structures by combining experimental and computational approaches
Abstract
Materials scientists, physicists, chemists and geologists rely heavily on crystallographic studies to glean information about various properties of solid materials. However, the process of deciphering diffraction data is filled with opportunities for introducing errors that ultimately distort the results of experiments. Crystal structure refinements, in particular, require human involvement and often rely on intuition and experience. Northwestern University researchers have developed analytic software that will enable an automated refinement process. This software, called MINT (Materials Interface) will be able to complete a refinement process much quicker and without human intervention, which will minimize the number of errors. MINT is based on first principles-assisted structure solution (FPASS), and has so far been applied successfully to various difficult to refine crystal structures. Furthermore, MINT can be used to confirm refinements generated in more traditional ways.
Applications
Advantages
Publication
Meredig B, Wolverton C (2012) A hybrid computational-experimental approach for automated crystal structure solution. Nature Materials. 12: 123- 127.
IP Status
Copyright Protection