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Effects of Voigt diffraction peak profiles on the pair distribution function.

Jonas Beyer1, Nikolaj Roth1, Bo Brummerstedt Iversen1

  • 1Department of Chemistry, Aarhus University, Langelandsgade 140, Aarhus C, 8000, Denmark.

Acta Crystallographica. Section A, Foundations and Advances
|December 30, 2021
PubMed
Summary
This summary is machine-generated.

Powder X-ray diffraction (PXRD) peak profiles affect pair distribution function (PDF) analysis. Analytical solutions reveal microstrain causes Voigt-shaped PDF peaks, preventing overestimation of atomic displacement parameters.

Keywords:
Voigt functionpair distribution functionpeak profilesize effectsstrain effects

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Area of Science:

  • Materials Science
  • Crystallography
  • Solid-State Physics

Background:

  • Powder diffraction and pair distribution function (PDF) analysis are crucial for studying atomic structures in crystalline materials.
  • The relationship between powder X-ray diffraction (PXRD) peak profiles and PDF analysis is not fully understood.
  • Structural information like crystallite size and microstrain is encoded within PXRD peak profiles.

Purpose of the Study:

  • To analytically solve the effects of a Voigt diffraction peak profile on the PDF.
  • To experimentally verify these analytical solutions using X-ray total scattering data.
  • To understand how microstrain influences PDF peak shapes and refine structural parameters.

Main Methods:

  • Analytical derivation of the effects of a Voigt peak profile on the PDF.
  • High-quality X-ray total scattering experiments on Ni powder.
  • Model refinement of PDF data to assess parameter accuracy.

Main Results:

  • The Lorentzian component of microstrain broadening results in Voigt-shaped PDF peaks.
  • Analytical solutions for the Voigt peak profile's impact on PDF were derived.
  • Experimental verification confirmed the analytical findings on Ni powder.

Conclusions:

  • Accurate modeling of the Voigt peak profile is essential for reliable PDF analysis.
  • Improperly describing the Voigt shape during refinement can lead to overestimation of the atomic displacement parameter.
  • This work clarifies the link between PXRD peak profiles, microstrain, and PDF characteristics.