Effects of Voigt diffraction peak profiles on the pair distribution function

Jonas Beyer; Nikolaj Roth; Bo Brummerstedt Iversen

doi:10.1107/S2053273321011840

Effects of Voigt diffraction peak profiles on the pair distribution function

Jonas Beyer, Nikolaj Roth, Bo Brummerstedt Iversen^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

8 Citations (Scopus)

Abstract

Powder diffraction and pair distribution function (PDF) analysis are well established techniques for investigation of atomic configurations in crystalline materials, and the two are related by a Fourier transformation. In diffraction experiments, structural information, such as crystallite size and microstrain, is contained within the peak profile function of the diffraction peaks. However, the effects of the PXRD (powder X-ray diffraction) peak profile function on the PDF are not fully understood. Here, all the effects from a Voigt diffraction peak profile are solved analytically, and verified experimentally through a high-quality X-ray total scattering measurement on Ni powder. The Lorentzian contribution to the microstrain broadening is found to result in Voigt-shaped PDF peaks. Furthermore, it is demonstrated that an improper description of the Voigt shape during model refinement leads to overestimation of the atomic displacement parameter.

Original language	English
Journal	Acta Crystallographica Section A: Foundations and Advances
Volume	A78
Issue	Part 1
Pages (from-to)	10-20
Number of pages	11
DOIs	https://doi.org/10.1107/S2053273321011840
Publication status	Published - Jan 2022

Keywords

pair distribution function
peak profile
size effects
strain effects
Voigt function

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10.1107/S2053273321011840

https://arxiv.org/ftp/arxiv/papers/2106/2106.08388.pdf

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title = "Effects of Voigt diffraction peak profiles on the pair distribution function",

abstract = "Powder diffraction and pair distribution function (PDF) analysis are well established techniques for investigation of atomic configurations in crystalline materials, and the two are related by a Fourier transformation. In diffraction experiments, structural information, such as crystallite size and microstrain, is contained within the peak profile function of the diffraction peaks. However, the effects of the PXRD (powder X-ray diffraction) peak profile function on the PDF are not fully understood. Here, all the effects from a Voigt diffraction peak profile are solved analytically, and verified experimentally through a high-quality X-ray total scattering measurement on Ni powder. The Lorentzian contribution to the microstrain broadening is found to result in Voigt-shaped PDF peaks. Furthermore, it is demonstrated that an improper description of the Voigt shape during model refinement leads to overestimation of the atomic displacement parameter.",

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Effects of Voigt diffraction peak profiles on the pair distribution function. / Beyer, Jonas; Roth, Nikolaj; Brummerstedt Iversen, Bo.
In: Acta Crystallographica Section A: Foundations and Advances, Vol. A78, No. Part 1, 01.2022, p. 10-20.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

TY - JOUR

T1 - Effects of Voigt diffraction peak profiles on the pair distribution function

AU - Beyer, Jonas

AU - Roth, Nikolaj

AU - Brummerstedt Iversen, Bo

PY - 2022/1

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N2 - Powder diffraction and pair distribution function (PDF) analysis are well established techniques for investigation of atomic configurations in crystalline materials, and the two are related by a Fourier transformation. In diffraction experiments, structural information, such as crystallite size and microstrain, is contained within the peak profile function of the diffraction peaks. However, the effects of the PXRD (powder X-ray diffraction) peak profile function on the PDF are not fully understood. Here, all the effects from a Voigt diffraction peak profile are solved analytically, and verified experimentally through a high-quality X-ray total scattering measurement on Ni powder. The Lorentzian contribution to the microstrain broadening is found to result in Voigt-shaped PDF peaks. Furthermore, it is demonstrated that an improper description of the Voigt shape during model refinement leads to overestimation of the atomic displacement parameter.

AB - Powder diffraction and pair distribution function (PDF) analysis are well established techniques for investigation of atomic configurations in crystalline materials, and the two are related by a Fourier transformation. In diffraction experiments, structural information, such as crystallite size and microstrain, is contained within the peak profile function of the diffraction peaks. However, the effects of the PXRD (powder X-ray diffraction) peak profile function on the PDF are not fully understood. Here, all the effects from a Voigt diffraction peak profile are solved analytically, and verified experimentally through a high-quality X-ray total scattering measurement on Ni powder. The Lorentzian contribution to the microstrain broadening is found to result in Voigt-shaped PDF peaks. Furthermore, it is demonstrated that an improper description of the Voigt shape during model refinement leads to overestimation of the atomic displacement parameter.

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KW - strain effects

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Effects of Voigt diffraction peak profiles on the pair distribution function

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