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SUePDF: a program to obtain quantitative pair distribution functions from electron diffraction data.

Dung Trung Tran1, Gunnar Svensson1, Cheuk-Wai Tai1

  • 1Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University , Svante Arrhenius väg 16C, Stockholm, S-10691, Sweden.

Journal of Applied Crystallography
|February 14, 2017
PubMed
Summary
This summary is machine-generated.

SUePDF is a new MATLAB program for quantitative pair distribution functions (PDFs) from electron diffraction data. It aids structural studies of amorphous materials and nanoparticles using transmission electron microscopy.

Keywords:
disorderelectron diffractionpair distribution functionstransmission electron microscopy

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Area of Science:

  • Materials Science
  • Crystallography
  • Data Analysis

Background:

  • Electron diffraction is crucial for analyzing the structure of amorphous materials and nanoparticles.
  • Quantitative analysis of electron diffraction data, particularly pair distribution functions (PDFs), is challenging.
  • Existing methods may not adequately address background noise and scattering complexities.

Purpose of the Study:

  • To introduce SUePDF, a novel graphical user interface (GUI) program for calculating quantitative pair distribution functions (PDFs) from electron diffraction data.
  • To provide a user-friendly tool for structural investigations of amorphous materials and small nanoparticles.
  • To implement advanced methods for accurate PDF extraction from transmission electron microscopy (TEM) data.

Main Methods:

  • The SUePDF program utilizes MATLAB for data processing and employs the total scattering methodology.
  • It incorporates a background modeling technique to account for direct beam intensity tails, inelastic, and incoherent multiple scattering.
  • Kinematical electron scattering intensity is scaled using electron scattering factors, followed by Fourier transforms to obtain PDFs.

Main Results:

  • The program successfully generates quantitative pair distribution functions (PDFs) from electron diffraction data.
  • Obtained PDFs are normalized for number density, nanoparticle form factor, and probability density non-negativity.
  • SUePDF provides a robust framework for detailed structural analysis.

Conclusions:

  • SUePDF offers a significant advancement in the quantitative analysis of electron diffraction data.
  • The program facilitates detailed structural characterization of amorphous materials and nanoparticles.
  • SUePDF is available as free software for academic researchers, promoting wider accessibility.