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On the resolution function for powder diffraction with area detectors. / Chernyshov, Dmitry; Dyadkin, Vadim; Emerich, Hermann; Valkovskiy, Gleb; McMonagle, Charles J.; van Beek, Wouter.

In: Acta crystallographica section f-Structural biology communications, Vol. 77, No. 5, 01.09.2021, p. 497-505.

Research output: Contribution to journal › Article › peer-review

Harvard

Chernyshov, D, Dyadkin, V, Emerich, H, Valkovskiy, G, McMonagle, CJ & van Beek, W 2021, 'On the resolution function for powder diffraction with area detectors', Acta crystallographica section f-Structural biology communications, vol. 77, no. 5, pp. 497-505. https://doi.org/10.1107/s2053273321007506

APA

Chernyshov, D., Dyadkin, V., Emerich, H., Valkovskiy, G., McMonagle, C. J., & van Beek, W. (2021). On the resolution function for powder diffraction with area detectors. Acta crystallographica section f-Structural biology communications, 77(5), 497-505. https://doi.org/10.1107/s2053273321007506

Vancouver

Chernyshov D, Dyadkin V, Emerich H, Valkovskiy G, McMonagle CJ, van Beek W. On the resolution function for powder diffraction with area detectors. Acta crystallographica section f-Structural biology communications. 2021 Sep 1;77(5):497-505. https://doi.org/10.1107/s2053273321007506

Author

Chernyshov, Dmitry ; Dyadkin, Vadim ; Emerich, Hermann ; Valkovskiy, Gleb ; McMonagle, Charles J. ; van Beek, Wouter. / On the resolution function for powder diffraction with area detectors. In: Acta crystallographica section f-Structural biology communications. 2021 ; Vol. 77, No. 5. pp. 497-505.

BibTeX

@article{d6b4650e543b47a6a2ca1c5f2b47241d,
title = "On the resolution function for powder diffraction with area detectors",
abstract = "In a powder diffraction experiment the resolution function defines the instrumental contribution to the peak widths as a function of the Bragg angle. The Caglioti formula is frequently applied to model the instrumental broadening and used in structural refinement. The parameters in the Caglioti formula are linked to physically meaningful parameters for most diffraction geometries. However, this link is lost for the now very popular powder diffraction geometry using large 2D area detectors. Here we suggest a new physical model for the instrumental broadening specifically developed for powder diffraction data measured with large 2D area detectors. The model is verified using data from two synchrotron diffraction beamlines with the Pilatus2M and MAR345 detectors. Finally, a functional form is proposed to replace the Caglioti formula for this geometry in the Rietveld method and profile refinements.",
keywords = "powder diffraction, resolution function, 2D detectors, instrumental resolution, Caglioti formula",
author = "Dmitry Chernyshov and Vadim Dyadkin and Hermann Emerich and Gleb Valkovskiy and McMonagle, {Charles J.} and {van Beek}, Wouter",
year = "2021",
month = sep,
day = "1",
doi = "10.1107/s2053273321007506",
language = "English",
volume = "77",
pages = "497--505",
journal = "Acta Crystallographica Section F: Structural Biology and Crystallization Communications",
issn = "2053-230X",
publisher = "Wiley-Blackwell",
number = "5",

}

RIS

TY - JOUR

T1 - On the resolution function for powder diffraction with area detectors

AU - Chernyshov, Dmitry

AU - Dyadkin, Vadim

AU - Emerich, Hermann

AU - Valkovskiy, Gleb

AU - McMonagle, Charles J.

AU - van Beek, Wouter

PY - 2021/9/1

Y1 - 2021/9/1

N2 - In a powder diffraction experiment the resolution function defines the instrumental contribution to the peak widths as a function of the Bragg angle. The Caglioti formula is frequently applied to model the instrumental broadening and used in structural refinement. The parameters in the Caglioti formula are linked to physically meaningful parameters for most diffraction geometries. However, this link is lost for the now very popular powder diffraction geometry using large 2D area detectors. Here we suggest a new physical model for the instrumental broadening specifically developed for powder diffraction data measured with large 2D area detectors. The model is verified using data from two synchrotron diffraction beamlines with the Pilatus2M and MAR345 detectors. Finally, a functional form is proposed to replace the Caglioti formula for this geometry in the Rietveld method and profile refinements.

AB - In a powder diffraction experiment the resolution function defines the instrumental contribution to the peak widths as a function of the Bragg angle. The Caglioti formula is frequently applied to model the instrumental broadening and used in structural refinement. The parameters in the Caglioti formula are linked to physically meaningful parameters for most diffraction geometries. However, this link is lost for the now very popular powder diffraction geometry using large 2D area detectors. Here we suggest a new physical model for the instrumental broadening specifically developed for powder diffraction data measured with large 2D area detectors. The model is verified using data from two synchrotron diffraction beamlines with the Pilatus2M and MAR345 detectors. Finally, a functional form is proposed to replace the Caglioti formula for this geometry in the Rietveld method and profile refinements.

KW - powder diffraction

KW - resolution function

KW - 2D detectors

KW - instrumental resolution

KW - Caglioti formula

UR - http://www.scopus.com/inward/record.url?scp=85117623366&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/897ca8e7-cb98-310c-a95d-0c06a5cc7b1f/

U2 - 10.1107/s2053273321007506

DO - 10.1107/s2053273321007506

M3 - Article

VL - 77

SP - 497

EP - 505

JO - Acta Crystallographica Section F: Structural Biology and Crystallization Communications

JF - Acta Crystallographica Section F: Structural Biology and Crystallization Communications

SN - 2053-230X

IS - 5

ER -

ID: 86501472