scholarly journals Local atomic strain inZnSe1−xTexfrom high real-space resolution neutron pair distribution function measurements

2001 ◽  
Vol 63 (16) ◽  
Author(s):  
P. F. Peterson ◽  
Th. Proffen ◽  
I.-K. Jeong ◽  
S. J. L. Billinge ◽  
K.-S. Choi ◽  
...  
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Real Space ◽  
Space Resolution ◽  
Neutron Pair

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

2020 ◽  
Author(s):  
Anuradha Pallipurath ◽  
Francesco Civati ◽  
Jonathan Skelton ◽  
Dean Keeble ◽  
Clare Crowley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Structural Dynamics ◽  
First Principles ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
X Ray ◽  
Dynamics Modelling ◽  
Dynamics Simulations

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H<sub>2</sub>O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

scholarly journals Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses

Minerals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 272
Author(s):  
Seungyeol Lee ◽  
Huifang Xu ◽  
Hongwu Xu ◽  
Joerg Neuefeind
Keyword(s):  
Crystal Structure ◽  
Distribution Function ◽  
Single Crystal ◽  
Pair Distribution Function ◽  
Atomic Displacement ◽  
Single Crystal Xrd ◽  
X Ray Diffraction ◽  
X Ray ◽  
Neutron Pair ◽  
Atomic Displacement Parameters

The crystal structure of moganite from the Mogán formation on Gran Canaria has been re-investigated using high-resolution synchrotron X-ray diffraction (XRD) and X-ray/neutron pair distribution function (PDF) analyses. Our study for the first time reports the anisotropic atomic displacement parameters (ADPs) of a natural moganite. Rietveld analysis of synchrotron XRD data determined the crystal structure of moganite with the space group I2/a. The refined unit-cell parameters are a = 8.7363(8), b = 4.8688(5), c = 10.7203(9) Å, and β = 90.212(4)°. The ADPs of Si and O in moganite were obtained from X-ray and neutron PDF analyses. The shapes and orientations of the anisotropic ellipsoids determined from X-ray and neutron measurements are similar. The anisotropic ellipsoids for O extend along planes perpendicular to the Si-Si axis of corner-sharing SiO4 tetrahedra, suggesting precession-like movement. Neutron PDF result confirms the occurrence of OH over some of the tetrahedral sites. We postulate that moganite nanomineral is stable with respect to quartz in hypersaline water. The ADPs of moganite show a similar trend as those of quartz determined by single-crystal XRD. In short, the combined methods can provide high-quality structural parameters of moganite nanomineral, including its ADPs and extra OH position at the surface. This approach can be used as an alternative means for solving the structures of crystals that are not large enough for single-crystal XRD measurements, such as fine-grained and nanocrystalline minerals formed in various geological environments.

scholarly journals There's no place like real-space: elucidating size-dependent atomic structure of nanomaterials using pair distribution function analysis

2020 ◽  
Vol 2 (6) ◽  
pp. 2234-2254 ◽  
Author(s):  
Troels Lindahl Christiansen ◽  
Susan R. Cooper ◽  
Kirsten M. Ø. Jensen
Keyword(s):  
Distribution Function ◽  
Atomic Structure ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
Size Dependent ◽  
Structure Of Nanomaterials

We review the use of pair distribution function analysis for characterization of atomic structure in nanomaterials.

scholarly journals Precise implications for real-space pair distribution function modeling of effects intrinsic to modern time-of-flight neutron diffractometers

2018 ◽  
Vol 74 (4) ◽  
pp. 293-307 ◽  
Author(s):  
Daniel Olds ◽  
Claire N. Saunders ◽  
Megan Peters ◽  
Thomas Proffen ◽  
Joerg Neuefeind ◽  
...  
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Amorphous Materials ◽  
Best Practice ◽  
Time Of Flight ◽  
Real Space ◽  
Mitigation Strategies ◽  
Total Scattering ◽  
Conventional Analysis ◽  
Pdf Analysis

Total scattering and pair distribution function (PDF) methods allow for detailed study of local atomic order and disorder, including materials for which Rietveld refinements are not traditionally possible (amorphous materials, liquids, glasses and nanoparticles). With the advent of modern neutron time-of-flight (TOF) instrumentation, total scattering studies are capable of producing PDFs with ranges upwards of 100–200 Å, covering the correlation length scales of interest for many materials under study. Despite this, the refinement and subsequent analysis of data are often limited by confounding factors that are not rigorously accounted for in conventional analysis programs. While many of these artifacts are known and recognized by experts in the field, their effects and any associated mitigation strategies largely exist as passed-down `tribal' knowledge in the community, and have not been concisely demonstrated and compared in a unified presentation. This article aims to explicitly demonstrate, through reviews of previous literature, simulated analysis and real-world case studies, the effects of resolution, binning, bounds, peak shape, peak asymmetry, inconsistent conversion of TOF to d spacing and merging of multiple banks in neutron TOF data as they directly relate to real-space PDF analysis. Suggestions for best practice in analysis of data from modern neutron TOF total scattering instruments when using conventional analysis programs are made, as well as recommendations for improved analysis methods and future instrument design.

scholarly journals A simple correction for the parallax effect in X-ray pair distribution function measurements

2019 ◽  
Vol 52 (5) ◽  
pp. 1072-1076 ◽  
Author(s):  
Frederick Marlton ◽  
Oleh Ivashko ◽  
Martin v. Zimmerman ◽  
Olof Gutowski ◽  
Ann-Christin Dippel ◽  
...  
Keyword(s):  
Distribution Function ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Pair Distribution Function ◽  
Reference Data ◽  
Real Space ◽  
X Ray ◽  
Local Structures ◽  
Pdf Analysis ◽  
Complex Nanostructures

Total scattering and pair distribution function (PDF) analysis has created new insights that traditional powder diffraction methods have been unable to achieve in understanding the local structures of materials exhibiting disorder or complex nanostructures. Care must be taken in such analyses as subtle and discrete features in the PDF can easily be artefacts generated in the measurement process, which can result in unphysical models and interpretation. The focus of this study is an artefact called the parallax effect, which can occur in area detectors with thick detection layers during the collection of X-ray PDF data. This effect results in high-Q peak offsets, which subsequently cause an r-dependent shift in the PDF peak positions in real space. Such effects should be accounted for if a truly accurate model is to be achieved, and a simple correction that can be conducted via a Rietveld refinement against the reference data is proposed.

scholarly journals Local Structure ofLa1−xSrxCoO3Determined from EXAFS and Neutron Pair Distribution Function Studies

2009 ◽  
Vol 102 (2) ◽  
Author(s):  
N. Sundaram ◽  
Y. Jiang ◽  
I. E. Anderson ◽  
D. P. Belanger ◽  
C. H. Booth ◽  
...  
Keyword(s):  
Distribution Function ◽  
Local Structure ◽  
Pair Distribution Function ◽  
Neutron Pair

Local Atomic Ordering in BaTaO2N Studied by Neutron Pair Distribution Function Analysis and Density Functional Theory.

ChemInform ◽  
2007 ◽  
Vol 38 (42) ◽  
Author(s):  
Katharine Page ◽  
Matthew W. Stoltzfus ◽  
Young-Il Kim ◽  
Thomas Proffen ◽  
Patrick M. Woodward ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Density Functional ◽  
Function Analysis ◽  
Atomic Ordering ◽  
Functional Theory ◽  
Neutron Pair

scholarly journals High real-space resolution structure of materials by high-energy x-ray diffraction

1999 ◽  
Vol 590 ◽  
Author(s):  
V. Petkov ◽  
S. J. L. Billinge ◽  
J. Heising ◽  
M. G. Kanatzidis ◽  
S. D. Shastri ◽  
...  
Keyword(s):  
Pair Distribution Function ◽  
High Energy ◽  
Real Space ◽  
Function Technique ◽  
X Ray Diffraction ◽  
X Ray ◽  
Space Resolution ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Resolution Structure

ABSTRACTResults of high-energy synchrotron radiation experiments are presented demonstrating the advantages of the high-resolution atomic Pair Distribution Function technique in determining the structure of materials with intrinsic disorder.

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