Illustrated formalisms for total scattering data: a guide for new practitioners

Peterson, Peter F.; Olds, Daniel; McDonnell, Marshall T.; Page, Katharine

doi:10.1107/s1600576720015630

Title: Illustrated formalisms for total scattering data: a guide for new practitioners

Journal Article · Mon Feb 01 00:00:00 EST 2021 · Journal of Applied Crystallography (Online)

DOI:https://doi.org/10.1107/s1600576720015630· OSTI ID:1761551

; Olds, Daniel;

; Page, Katharine

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; SC0012704

OSTI ID:: 1761551

Alternate ID(s):: OSTI ID: 1763496; OSTI ID: 1785944

Report Number(s):: BNL-221575-2021-JAAM; PII: S1600576720015630

Journal Information:: Journal of Applied Crystallography (Online), Journal Name: Journal of Applied Crystallography (Online) Vol. 54 Journal Issue: 1; ISSN 1600-5767

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: Denmark

Language:: English

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