Time-Resolved X-Ray and Neutron Pair Distribution Function Analysis of the Positive Electrode Material Li(NiMn)0.5O2

2006 ◽  
Vol 15 (4) ◽  
pp. 56-57
Author(s):  
Julien Breger
Keyword(s):  
Distribution Function ◽  
Electrode Material ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Positive Electrode ◽  
Time Resolved ◽  
X Ray ◽  
Positive Electrode Material ◽  
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.

Thermal stability of Mg3Sb1.475Bi0.475Te0.05 high performance n-type thermoelectric investigated through powder X-ray diffraction and pair distribution function analysis

2018 ◽  
Vol 6 (35) ◽  
pp. 17171-17176 ◽  
Author(s):  
Lasse Rabøl Jørgensen ◽  
Jiawei Zhang ◽  
Christian Bonar Zeuthen ◽  
Bo Brummerstedt Iversen
Keyword(s):  
Thermal Stability ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
High Performance ◽  
Function Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Thermal Stability Of

The thermal stability of the high performance n-type Te-doped Mg3Sb1.5Bi0.5 system is investigated.

Cation distribution of Mn-Zn ferrite nanoparticles using pair distribution function analysis and resonant X-ray scattering

2018 ◽  
Vol 124 (5) ◽  
pp. 56001 ◽  
Author(s):  
Rodrigo U. Ichikawa ◽  
João P. R. L. L. Parra ◽  
Oriol Vallcorba ◽  
Inma Peral ◽  
Walter K. Yoshito ◽  
...  
Keyword(s):  
Distribution Function ◽  
Cation Distribution ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Ferrite Nanoparticles ◽  
X Ray ◽  
X Ray Scattering ◽  
Zn Ferrite ◽  
Ray Scattering

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.

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