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Effects of Voigt diffraction peak profiles on the pair distribution function

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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 newspaperJournal articleResearchpeer-review

Harvard

Beyer, J, Roth, N & Brummerstedt Iversen, B 2022, 'Effects of Voigt diffraction peak profiles on the pair distribution function', Acta crystallographica. Section A, Foundations and advances, vol. A78, no. Part 1, pp. 10-20. https://doi.org/10.1107/S2053273321011840

APA

CBE

MLA

Beyer, Jonas, Nikolaj Roth, and Bo Brummerstedt Iversen. "Effects of Voigt diffraction peak profiles on the pair distribution function". Acta crystallographica. Section A, Foundations and advances. 2022, A78(Part 1). 10-20. https://doi.org/10.1107/S2053273321011840

Vancouver

Beyer J, Roth N, Brummerstedt Iversen B. Effects of Voigt diffraction peak profiles on the pair distribution function. Acta crystallographica. Section A, Foundations and advances. 2022 Jan;A78(Part 1):10-20. https://doi.org/10.1107/S2053273321011840

Author

Beyer, Jonas ; Roth, Nikolaj ; Brummerstedt Iversen, Bo. / Effects of Voigt diffraction peak profiles on the pair distribution function. In: Acta crystallographica. Section A, Foundations and advances. 2022 ; Vol. A78, No. Part 1. pp. 10-20.

Bibtex

@article{e60de2db260847149493a55a073cafed,
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.",
keywords = "pair distribution function, peak profile, size effects, strain effects, Voigt function",
author = "Jonas Beyer and Nikolaj Roth and {Brummerstedt Iversen}, Bo",
year = "2022",
month = jan,
doi = "10.1107/S2053273321011840",
language = "English",
volume = "A78",
pages = "10--20",
journal = "Acta Crystallographica Section A: Foundations and Advances",
issn = "2053-2733",
publisher = "John Wiley and Sons Inc.",
number = "Part 1",

}

RIS

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

Y1 - 2022/1

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.

KW - pair distribution function

KW - peak profile

KW - size effects

KW - strain effects

KW - Voigt function

UR - http://www.scopus.com/inward/record.url?scp=85123036667&partnerID=8YFLogxK

U2 - 10.1107/S2053273321011840

DO - 10.1107/S2053273321011840

M3 - Journal article

C2 - 34967326

AN - SCOPUS:85123036667

VL - A78

SP - 10

EP - 20

JO - Acta Crystallographica Section A: Foundations and Advances

JF - Acta Crystallographica Section A: Foundations and Advances

SN - 2053-2733

IS - Part 1

ER -