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Title: Exact and fast calculation of the X-ray pair distribution function

Journal Article · · Journal of Applied Crystallography (Online)
ORCiD logo [1]; ORCiD logo [2]
  1. Univ. of Erlangen-Nuremberg (Germany)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
+ Show Author Affiliations

A fast and exact algorithm to calculate the powder pair distribution function (PDF) for the case of periodic structures is presented. The new algorithm calculates the PDF by a detour via reciprocal space. The calculated normalized total powder diffraction pattern is transferred into the PDF via the sine Fourier transform. The calculation of the PDF via the powder pattern avoids the conventional simplification of X-ray and electron atomic form factors. It is thus exact for these types of radiation, as is the conventional calculation for the case of neutron diffraction. The new algorithm further improves the calculation speed. Additional advantages are the improved detection of errors in the primary data, the handling of preferred orientation, the ease of treatment of magnetic scattering and a large improvement to accommodate more complex instrumental resolution functions.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1630489
Journal Information:
Journal of Applied Crystallography (Online), Vol. 53, Issue 3; ISSN 1600-5767
Publisher:
International Union of CrystallographyCopyright Statement
Country of Publication:
United States
Language:
English

References (28)

Calibration and data collection protocols for reliable lattice parameter values in electron pair distribution function studies journal January 2015
Quantitative nanostructure characterization using atomic pair distribution functions obtained from laboratory electron microscopes journal May 2012
Alternative algorithm for the correction of preferred orientation in Rietveld analysis journal February 2001
Preferred Orientation in Powder Diffraction journal January 1991
TOPAS and TOPAS-Academic : an optimization program integrating computer algebra and crystallographic objects written in C++ journal February 2018
Zerstreuung von Röntgenstrahlen journal January 1915
Correction of intensities for preferred orientation in powder diffractometry: application of the March model journal August 1986
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals journal July 2007
Magnetic pair distribution function analysis of local magnetic correlations journal December 2013
Towards quantitative treatment of electron pair distribution function
  • Gorelik, Tatiana E.; Neder, Reinhard; Terban, Maxwell W.
  • Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 75, Issue 4 https://doi.org/10.1107/S205252061900670X
journal August 2019
Demonstration of thin film pair distribution function analysis (tfPDF) for the study of local structure in amorphous and crystalline thin films journal July 2015
PDFgetX3 : a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions journal March 2013
A comparison of various commonly used correlation functions for describing total scattering journal April 2001
Finite size effects of nanoparticles on the atomic pair distribution functions journal October 2006
Exact model calculations of the total radial distribution functions for the X-ray diffraction case and systems of complicated chemical composition journal November 2005
Recent advances in the application of total scattering methods to functional materials journal January 2015
Exact and explicit expression of the atomic pair distribution function as obtained from X-ray total scattering experiments journal March 2013
Structure of nanoparticles from powder diffraction data using the pair distribution function journal January 2005
Diffuse Scattering and Defect Structure Simulations book July 2008
Precise implications for real-space pair distribution function modeling of effects intrinsic to modern time-of-flight neutron diffractometers journal June 2018
New Insights into Complex Materials Using Reverse Monte Carlo Modeling journal July 2014
DISCUS : a program for diffuse scattering and defect-structure simulation journal April 1997
MCGR: An inverse method for deriving the pair correlation function from the structure factor journal June 1997
Pair distribution functions of amorphous organic thin films from synchrotron X-ray scattering in transmission mode journal July 2017
MCGRtof : Monte Carlo G ( r ) with resolution corrections for time-of-flight neutron diffractometers journal November 2001
RMCProfile: reverse Monte Carlo for polycrystalline materials journal July 2007
FOURIER ANALYSIS OF X-RAY PATTERNS OF VITREOUS SiO 2 AND B 2 O 2 journal January 1936
Applications of pair distribution function methods to contemporary problems in materials chemistry journal January 2011

Figures / Tables (14)

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Table 1(p. 6)table Table 1
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Table 2(p. 11)table Table 2

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