Structural analysis of molecular materials using the pair distribution function

MW Terban, SJL Billinge - Chemical Reviews, 2021 - ACS Publications
… The Radial Distribution Function Starting in real space (also known as physical space or
direct space), we introduce the radial distribution function [RDF, R(r)]. This function is a scaled …

[PDF][PDF] Pair distribution functions analysis

V Petkov - Characterization of Materials, 2012 - people.se.cmich.edu
… The atomic-scale structure, that is, how … Pair distribution functions (PDF)s analysis is a
widely used technique for characterizing the atomicscale structure of materials of limited structural

Pair distribution function obtained from electron diffraction: an advanced real-space structural characterization tool

JBS Junior, GR Schleder, J Bettini, IC Nogueira… - Matter, 2021 - cell.com
… Although pair distribution function (PDF) analysis by neutrons and X-ray scattering profile
has … PXRD is a reliable structure analysis technique with the capacity of accurate structure

Accuracy of pair distribution function analysis applied to crystalline and non-crystalline materials

BH Toby, T Egami - Acta Crystallographica Section A: Foundations …, 1992 - journals.iucr.org
… The local atomic structure of materials may be examined without invoking crystallographic
symmetry using pair distribution function (PDF) analysis. The PDF, which can be determined …

Local structure from total scattering and atomic pair distribution function (PDF) analysis

S Billinge - 2008 - books.rsc.org
pair distribution function, G αβ (r), that is equivalent to G(r) but gives the distribution of atom
pairs … between the partial structure functions, S αβ (Q) and the total structure function, S(Q). In …

Combining density functional theory (DFT) and pair distribution function (PDF) analysis to solve the structure of metastable materials: the case of metakaolin

CE White, JL Provis, T Proffen, DP Riley… - Physical Chemistry …, 2010 - pubs.rsc.org
… The structure is elucidated by iterating between least-squares real-space refinement using
neutron pair distribution function data, and geometry optimisation using density functional

Pair distribution function analysis: Fundamentals and application to battery materials

X Wang, S Tan, XQ Yang, E Hu - Chinese Physics B, 2020 - iopscience.iop.org
… [16,44,45] In these cases, the Bragg peaks (XRD) are either totally lost because of a lack
of long-range ordering or are too broad and weak which denies a reliable structural analysis. …

Nanoscale structural analysis of ferroelectrics using pair distribution function

Y Yoneda - JSAP Review, 2023 - jstage.jst.go.jp
… The pair distribution function method is a technique of local structural analysis in which the
radial distribution function … assuming a periodic structure. In this paper, the necessity of local …

Analysis of disordered materials using total scattering and the atomic pair distribution function

T Proffen - Reviews in mineralogy and geochemistry, 2006 - pubs.geoscienceworld.org
… The lattice parameter of the alloys interpolates linearly between the end member values
as function of the composition x. Conventional structure analysis also results in nearest …

Structure of nanoparticles from powder diffraction data using the pair distribution function

RB Neder, VI Korsunskiy - Journal of Physics: Condensed Matter, 2005 - iopscience.iop.org
… The overall structure of the particles must be derived from a comparison between the
experimental pair distribution function and a pair distribution function calculated from structural