Details

Project TitleMint (Materials Interface)
Track Code2013-102
Short Description

Hybrid software tool aids in solution of crystal structures by combining experimental and computational approaches

#software #analysis #application

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. 

 
TagsSOFTWARE: analysis, SOFTWARE: application
 
Posted DateFeb 3, 2015 12:11 PM

Inventor(s)

Kyle Michel

Christopher M. Wolverton*

Applications

  • Crystallography
  • Computational materials science

Advantages

  • Fast, automated structure refinement
  • No human intervention required

Publications

IP Status

Copyright.

Contact Information

Sarah Kamper, PhD

Invention Associate 

(p) 847-491-5095

(e) sarah.kamper@northwestern.edu