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.

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.

Synthesis and characterization of two-dimensional Nb4C3 (MXene)

2014 ◽  
Vol 50 (67) ◽  
pp. 9517-9520 ◽  
Author(s):  
M. Ghidiu ◽  
M. Naguib ◽  
C. Shi ◽  
O. Mashtalir ◽  
L. M. Pan ◽  
...  
Keyword(s):  
Distribution Function ◽  
Hydrofluoric Acid ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Synthesis And Characterization ◽  
Two Dimensional ◽  
Phase Pure

By etching Nb4AlC3 powders in hydrofluoric acid, a phase-pure, highly conductive, Nb4C3 MXene – the second with formula M4X3 – was produced. The latter's structure was investigated using pair distribution function analysis.

scholarly journals Drying-induced atomic structural rearrangements in sodium-based calcium-alumino-silicate-hydrate gel and the mitigating effects of ZrO2 nanoparticles

2018 ◽  
Vol 20 (13) ◽  
pp. 8593-8606 ◽  
Author(s):  
Kengran Yang ◽  
V. Ongun Özçelik ◽  
Nishant Garg ◽  
Kai Gong ◽  
Claire E. White
Keyword(s):  
Distribution Function ◽  
Atomic Structure ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Zro2 Nanoparticles ◽  
Structural Rearrangements ◽  
X Ray ◽  
Alumino Silicate ◽  
Activated Slag

Drying-induced nanoscopic alterations to the local atomic structure of silicate-activated slag and the mitigated effects of nano-ZrO2 are elucidated using in situ X-ray pair distribution function analysis.

scholarly journals The Polymorphs of the Na+ Ion Conductor Na3PS4 from the Perspective of Variable Temperature Diffraction and Spectroscopy

2021 ◽  
Author(s):  
Theodosios Famprikis ◽  
Houssny Bouyanfif ◽  
Pieremanuele Canepa ◽  
James Dawson ◽  
Mohamed Zbiri ◽  
...  
Keyword(s):  
Phase Transition ◽  
Distribution Function ◽  
Order Phase Transition ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Variable Temperature ◽  
Real Space ◽  
Bragg Diffraction ◽  
Effect Of Temperature ◽  
Ion Conductor

Solid electrolytes are crucial for next generation solid state batteries and Na<sub>3</sub>PS<sub>4</sub> is one of the most promising Na<sup>+</sup> conductors for such applications. In this contribution, we present a detailed investigation of the evolution in structure and dynamics of Na<sub>3</sub>PS<sub>4</sub> under the effect of temperature in the range 30 < T < 600 °C through combined experimental-computational analysis. Although x ray Bragg diffraction experiments indicate a second order phase transition from the tetragonal ground state (α, P-42<sub>1</sub>c) to the cubic polymorph (β, I-43m), pair distribution function analysis in real space and Raman spectroscopy indicate remnants of tetragonal character in the range 250 < T < 500 °C which we attribute to dynamic local tetragonal distortions. The first order phase transition to the mesophasic high temperature polymorph (γ, Fddd) is associated with a sharp volume increase and the onset of liquid like diffusive dynamics for sodium-cations (translative) and thiophosphate-polyanions (rotational) evident by inelastic neutron- and Raman- spectroscopies, as well as pair-distribution function and molecular dynamics. These results shed light on the rich polymorphism in Na<sub>3</sub>PS<sub>4</sub> and are relevant for a host of high performance materials deriving from the Na<sub>3</sub>PS<sub>4</sub> structural archetype.<br>

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 The Polymorphs of the Na+ Ion Conductor Na3PS4 from the Perspective of Variable Temperature Diffraction and Spectroscopy

2021 ◽  
Author(s):  
Theodosios Famprikis ◽  
Houssny Bouyanfif ◽  
Pieremanuele Canepa ◽  
James Dawson ◽  
Mohamed Zbiri ◽  
...  
Keyword(s):  
Phase Transition ◽  
Distribution Function ◽  
Order Phase Transition ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Variable Temperature ◽  
Real Space ◽  
Bragg Diffraction ◽  
Effect Of Temperature ◽  
Ion Conductor

Solid electrolytes are crucial for next generation solid state batteries and Na<sub>3</sub>PS<sub>4</sub> is one of the most promising Na<sup>+</sup> conductors for such applications. In this contribution, we present a detailed investigation of the evolution in structure and dynamics of Na<sub>3</sub>PS<sub>4</sub> under the effect of temperature in the range 30 < T < 600 °C through combined experimental-computational analysis. Although x ray Bragg diffraction experiments indicate a second order phase transition from the tetragonal ground state (α, P-42<sub>1</sub>c) to the cubic polymorph (β, I-43m), pair distribution function analysis in real space and Raman spectroscopy indicate remnants of tetragonal character in the range 250 < T < 500 °C which we attribute to dynamic local tetragonal distortions. The first order phase transition to the mesophasic high temperature polymorph (γ, Fddd) is associated with a sharp volume increase and the onset of liquid like diffusive dynamics for sodium-cations (translative) and thiophosphate-polyanions (rotational) evident by inelastic neutron- and Raman- spectroscopies, as well as pair-distribution function and molecular dynamics. These results shed light on the rich polymorphism in Na<sub>3</sub>PS<sub>4</sub> and are relevant for a host of high performance materials deriving from the Na<sub>3</sub>PS<sub>4</sub> structural archetype.<br>

scholarly journals Detection and characterization of nanoparticles in suspension at low concentrations using the X-ray total scattering pair distribution function technique

Nanoscale ◽  
2015 ◽  
Vol 7 (12) ◽  
pp. 5480-5487 ◽  
Author(s):  
Maxwell W. Terban ◽  
Matthew Johnson ◽  
Marco Di Michiel ◽  
Simon J. L. Billinge
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Function Technique ◽  
Dilute Solution ◽  
Total Scattering ◽  
X Ray ◽  
Low Concentrations ◽  
Nanoscale Structure

Total scattering experiments are used with pair distribution function analysis to study nanoscale structure and morphology in highly disordered samples. We investigate sensitivity for the case of organic nanoparticles in dilute solution.

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