Illustrated formalisms for total scattering data: a guide for new practitioners
Abstract
The total scattering method is the simultaneous study of both the real- and reciprocal-space representations of diffraction data. While conventional Bragg-scattering analysis (employing methods such as Rietveld refinement) provides insight into the average structure of the material, pair distribution function (PDF) analysis allows for a more focused study of the local atomic arrangement of a material. Generically speaking, a PDF is generated by Fourier transforming the total measured reciprocal-space diffraction data (Bragg and diffuse) into a real-space representation. However, the details of the transformation employed and, by consequence, the resultant appearance and weighting of the real-space representation of the system can vary between different research communities. As the worldwide total scattering community continues to grow, these subtle differences in nomenclature and data representation have led to conflicting and confusing descriptions of how the PDF is defined and calculated. This paper provides a consistent derivation of many of these different forms of the PDF and the transformations required to bridge between them. Some general considerations and advice for total scattering practitioners in selecting and defining the appropriate choice of PDF in their own research are presented. This contribution aims to benefit people starting in the field or trying to compare theirmore »
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1761551
- Alternate Identifier(s):
- OSTI ID: 1763496; OSTI ID: 1785944
- Report Number(s):
- BNL-221575-2021-JAAM
Journal ID: ISSN 1600-5767; PII: S1600576720015630
- Grant/Contract Number:
- AC05-00OR22725; SC0012704
- Resource Type:
- Published Article
- Journal Name:
- Journal of Applied Crystallography (Online)
- Additional Journal Information:
- Journal Name: Journal of Applied Crystallography (Online) Journal Volume: 54 Journal Issue: 1; Journal ID: ISSN 1600-5767
- Publisher:
- International Union of Crystallography
- Country of Publication:
- Denmark
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING; 36 MATERIALS SCIENCE; total scattering; pair distribution function.
Citation Formats
Peterson, Peter F., Olds, Daniel, McDonnell, Marshall T., and Page, Katharine. Illustrated formalisms for total scattering data: a guide for new practitioners. Denmark: N. p., 2021.
Web. doi:10.1107/s1600576720015630.
Peterson, Peter F., Olds, Daniel, McDonnell, Marshall T., & Page, Katharine. Illustrated formalisms for total scattering data: a guide for new practitioners. Denmark. https://doi.org/10.1107/s1600576720015630
Peterson, Peter F., Olds, Daniel, McDonnell, Marshall T., and Page, Katharine. Mon .
"Illustrated formalisms for total scattering data: a guide for new practitioners". Denmark. https://doi.org/10.1107/s1600576720015630.
@article{osti_1761551,
title = {Illustrated formalisms for total scattering data: a guide for new practitioners},
author = {Peterson, Peter F. and Olds, Daniel and McDonnell, Marshall T. and Page, Katharine},
abstractNote = {The total scattering method is the simultaneous study of both the real- and reciprocal-space representations of diffraction data. While conventional Bragg-scattering analysis (employing methods such as Rietveld refinement) provides insight into the average structure of the material, pair distribution function (PDF) analysis allows for a more focused study of the local atomic arrangement of a material. Generically speaking, a PDF is generated by Fourier transforming the total measured reciprocal-space diffraction data (Bragg and diffuse) into a real-space representation. However, the details of the transformation employed and, by consequence, the resultant appearance and weighting of the real-space representation of the system can vary between different research communities. As the worldwide total scattering community continues to grow, these subtle differences in nomenclature and data representation have led to conflicting and confusing descriptions of how the PDF is defined and calculated. This paper provides a consistent derivation of many of these different forms of the PDF and the transformations required to bridge between them. Some general considerations and advice for total scattering practitioners in selecting and defining the appropriate choice of PDF in their own research are presented. This contribution aims to benefit people starting in the field or trying to compare their results with those of other researchers.},
doi = {10.1107/s1600576720015630},
journal = {Journal of Applied Crystallography (Online)},
number = 1,
volume = 54,
place = {Denmark},
year = {Mon Feb 01 00:00:00 EST 2021},
month = {Mon Feb 01 00:00:00 EST 2021}
}
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