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Towards a robust ad hoc data correction approach that yields reliable atomic pair distribution functions from powder

Simon J L Billinge1, Christopher L Farrow

  • 1Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027, USA. Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory Upton, NY 11973, USA.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|October 22, 2013
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Summary

This study presents a new variational approach for processing powder diffraction data to derive accurate atomic pair distribution functions (PDFs). The method automates PDF generation from x-ray, neutron, and electron sources, ensuring reliable results with minimal user input.

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Area of Science:

  • Materials Science
  • Crystallography
  • Data Analysis

Background:

  • Accurate atomic pair distribution functions (PDFs) are crucial for understanding material structures.
  • Existing methods for deriving PDFs from powder diffraction data often involve complex, ad hoc correction processes.
  • Modern diffraction experiments present opportunities for improved data processing.

Purpose of the Study:

  • To develop a reliable and accurate method for obtaining atomic pair distribution functions (PDFs) from powder diffraction data.
  • To create a highly automatable approach requiring minimal user input for PDF generation.
  • To demonstrate the quality of PDFs generated by the new method compared to existing techniques.

Main Methods:

  • Examination of equations for deriving atomic PDFs from x-ray, neutron, and electron powder diffraction data.
  • Development and implementation of a variational approach for data correction parameter determination.
  • Comparison of the new method's results with those from the established PDFgetX2 program.

Main Results:

  • A variational approach can yield quantitatively reliable PDFs under specific experimental conditions.
  • The developed method is highly automatable and requires minimal user intervention.
  • The implemented method produces PDFs of comparable quality to existing x-ray data reduction software.

Conclusions:

  • A novel, automated variational approach enables the rapid and accurate generation of atomic pair distribution functions from powder diffraction data.
  • This method is applicable to x-ray, neutron, and electron diffraction, offering a versatile tool for materials characterization.
  • The findings pave the way for more efficient and accessible PDF analysis in scientific research.