Short-range structure of β-V2D: Pair distribution function analysis of x-ray and neutron diffraction

2007 ◽  
Vol 101 (12) ◽  
pp. 123528 ◽  
Author(s):  
Keiji Itoh ◽  
Toshiharu Fukunaga
Keyword(s):  
Distribution Function ◽  
Neutron Diffraction ◽  
Pair Distribution Function ◽  
Short Range ◽  
Function Analysis ◽  
X Ray ◽  
Short Range Structure

The local post-perovskite structure and its temperature dependence: atom-pair distances in CaIrO3revealed through analysis of the total X-ray scattering at high temperatures

2008 ◽  
Vol 41 (4) ◽  
pp. 776-783 ◽  
Author(s):  
C. David Martin
Keyword(s):  
Distribution Function ◽  
Long Range ◽  
Perovskite Structure ◽  
Pair Distribution Function ◽  
Short Range ◽  
Structure Refinement ◽  
Atom Pair ◽  
X Ray ◽  
X Ray Scattering ◽  
Short Range Structure

The temperature-dependent post-perovskite structure model of MgSiO3is reinvestigated through analysis of the atom-pair distances observed experimentallyviaFourier transformation of X-ray diffraction and diffuse scattering, the total X-ray scattering, from CaIrO3. In contrast to the results of a previous Rietveld structure refinement, which shows a negative or null thermal expansion of Ir—O and Ca—O bond lengths within the average long-range structure, visual inspection of these atom-pair distances in the pair-distribution function, in addition to structure models fitted through least-squares refinement to this local-structure data, strongly suggests that these distances between atom pairs increase with temperature. The average long-range structure of CaIrO3, visible from Rietveld structure refinement, is distinct from the short-range structure (≤ 18 Å) at all of the temperatures examined in this study (325–1114 K) and is reproduced in structure models fitted to the pair-distribution function extending to sufficiently long atom-pair distances (≥ 50 Å). While previous data obtained with Rietveld structure refinement show the iridium coordination octahedra to distort with increasing temperature, models of the short-range structure demonstrate that these polyhedra instead reduce distortion and rotate in a manner similar to that occurring in the perovskite structure.

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.

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.

scholarly journals Total-scattering pair-distribution function analysis of zinc from high-energy synchrotron data

2019 ◽  
Vol 33 (33) ◽  
pp. 1950410 ◽  
Author(s):  
Ahmad S. Masadeh ◽  
Moneeb T. M. Shatnawi ◽  
Ghosoun Adawi ◽  
Yang Ren
Keyword(s):  
Crystal Structure ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
High Energy ◽  
Ambient Conditions ◽  
Total Scattering ◽  
X Ray ◽  
Zinc Metal ◽  
Pdf Analysis

The crystal structure of zinc metal deviates from the ideal hexagonal close packing structure by a significantly increased axial ratio (c/a). The local atomic structure of zinc metal is investigated using the total scattering atomic pair distribution function (PDF) analysis based on X-ray powder diffraction data collected at ambient conditions. The X-ray total scattering PDF analysis confirms that the crystal structure of zinc can be described in terms of wurtzite structure, but with an anomalously atomic displacement parameters [Formula: see text], indicating a significant displacement disorder along the [Formula: see text]-axis. For the long [Formula: see text]-range PDF refinements, the thermal motion of zinc shows a notable anisotropy as expressed by the ratio [Formula: see text]/[Formula: see text] of 2.5 at ambient conditions. This average distortion level along the [Formula: see text]-axis, was not reflected locally for the features below 5.0 Å as it fits the high [Formula: see text] region. Based on PDF refinements over different [Formula: see text]-ranges, we measure an interesting increase of the [Formula: see text] value with decreasing the [Formula: see text]-range of the refinement. This suggests that the local structure features in zinc metal differ from the average structure ones.

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