scholarly journals Effect of molten sodium nitrate on the decomposition pathways of hydrated magnesium hydroxycarbonate to magnesium oxide probed by in situ total scattering

Nanoscale ◽  
2020 ◽  
Vol 12 (31) ◽  
pp. 16462-16473
Author(s):  
Margarita Rekhtina ◽  
Alessandro Dal Pozzo ◽  
Dragos Stoian ◽  
Andac Armutlulu ◽  
Felix Donat ◽  
...  
Keyword(s):  
Distribution Function ◽  
Sodium Nitrate ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Magnesium Carbonate ◽  
Scattering Data ◽  
Total Scattering ◽  
Molten Sodium ◽  
Complementary Techniques

We use pair distribution function analysis of in situ total scattering data and complementary techniques to reveal how molten NaNO3 modifies the decomposition pathways of a hydrated magnesium carbonate to the formation of MgO.

scholarly journals Exploring the origins of crystallisation kinetics in hierarchical materials using in situ X-ray diffraction and pair distribution function analysis

2020 ◽  
Vol 22 (34) ◽  
pp. 18860-18867 ◽  
Author(s):  
Matthew E. Potter ◽  
Mark E. Light ◽  
Daniel J. M. Irving ◽  
Alice E. Oakley ◽  
Stephanie Chapman ◽  
...  
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
X Ray Diffraction ◽  
Crystallisation Kinetics ◽  
Total Scattering ◽  
Hierarchically Porous ◽  
X Ray ◽  
Scattering Measurements

Novel in situ synchrotron total scattering measurements probe the assembly of primary building units into templated hierarchically porous aluminophosphate catalysts, providing unique insights to understanding crystallisation kinetics.

scholarly journals Formation and growth mechanism for niobium oxide nanoparticles: Atomistic insight from in situ X-ray total scattering

Nanoscale ◽  
2021 ◽  
Author(s):  
Olivia Aalling-Frederiksen ◽  
Mikkel Juelsholt ◽  
Andy Sode Anker ◽  
Kirsten Marie Ørnsbjerg Jensen
Keyword(s):  
Distribution Function ◽  
Growth Mechanism ◽  
Pair Distribution Function ◽  
Niobium Oxide ◽  
Function Analysis ◽  
Nucleation And Growth ◽  
Oxide Nanoparticles ◽  
Total Scattering ◽  
X Ray

Understanding the mechanisms for nanoparticle nucleation and growth is crucial for the development of tailormade nanomaterials. Here, we use X-ray total scattering and Pair Distribution Function analysis to follow the...

Mitigation of errors in pair distribution function analysis of nanoparticles

2011 ◽  
Vol 44 (4) ◽  
pp. 788-797 ◽  
Author(s):  
Katharine Mullen ◽  
Igor Levin
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Structural Parameters ◽  
Real Space ◽  
Scattering Data ◽  
Parameter Estimates ◽  
Total Scattering ◽  
Counting Statistics ◽  
Space Data

Information on the size and structure of nanoparticles can be obtainedviaanalysis of the atomic pair distribution function (PDF), which is calculated as the Fourier transform of X-ray/neutron total scattering. The structural parameters are commonly extracted by fitting a model PDF calculated from atomic coordinates to the experimental data. This paper discusses procedures for minimizing systematic errors in PDF calculations for nanoparticles and also considers the effects of noise due to counting statistics in total scattering data used to obtain the PDF. The results presented here demonstrate that smoothing of statistical noise in reciprocal-space data can improve the precision of parameter estimates obtained from PDF analysis, facilitating identification of the correct model (from multiple plausible choices) from real-space PDF fits.

Building and refining complete nanoparticle structures with total scattering data

2011 ◽  
Vol 44 (2) ◽  
pp. 327-336 ◽  
Author(s):  
Katharine Page ◽  
Taylor C. Hood ◽  
Thomas Proffen ◽  
Reinhard B. Neder
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Structure Refinement ◽  
High Energy ◽  
Scattering Data ◽  
Surface Relaxation ◽  
Data Set ◽  
Total Scattering ◽  
Differential Evolutionary Algorithm

High-energy X-ray and spallation neutron total scattering data provide information about each pair of atoms in a nanoparticle sample, allowing for quantitative whole-particle structural modeling based on pair distribution function analysis. The realization of this capability has been hindered by a lack of versatile tools for describing complex finite structures. Here, the implementation of whole-particle refinement for complete nanoparticle systems is described within two programs,DISCUSandDIFFEV, and the diverse capabilities they present are demonstrated. The build-up of internal atomic structure (including defects, chemical ordering and other types of disorder), and nanoparticle size, shape and architecture (including core–shell structures, surface relaxation and ligand capping), are demonstrated using the programDISCUS. The structure refinement of a complete nanoparticle system (4 nm Au particles with organic capping ligands at the surface), based on neutron pair distribution function data, is demonstrated usingDIFFEV, a program using a differential evolutionary algorithm to generate parameter values. These methods are a valuable addition to other probes appropriate for nanomaterials, adaptable to a diverse and complex set of materials systems, and extendable to additional data-set types.

scholarly journals Characterization of Nanomaterials with Total Scattering and Pair Distribution Function Analysis: Examples from Metal Oxide Nanochemistry

2021 ◽  
Vol 75 (5) ◽  
pp. 368-375
Author(s):  
Kirsten M. Ø. Jensen
Keyword(s):  
Distribution Function ◽  
Metal Oxide ◽  
Pair Distribution Function ◽  
Bulk Material ◽  
Function Analysis ◽  
Structure Characterization ◽  
Scattering Data ◽  
Material Structure ◽  
Total Scattering ◽  
Pdf Analysis

The development of new functional nanomaterials builds on an understanding of the intricate relation between material structure and properties. Only by knowing the atomic arrangement can the mechanisms responsible for material properties be elucidated and new materials and technologies developed. Nanomaterials challenge the crystallographic techniques often used for structure characterization, and the structure of many nanomaterials are therefore often assumed to be 'cut-outs' of the corresponding bulk material. Here, I will discuss how Pair Distribution Function (PDF) analysis of total scattering data can aid nanochemists in obtaining a structural understanding of nanoscale materials, focusing on examples from metal oxide chemistry.

scholarly journals Fast operando X-ray pair distribution function using the DRIX electrochemical cell

2020 ◽  
Vol 27 (5) ◽  
pp. 1190-1199
Author(s):  
Maria Diaz-Lopez ◽  
Geoffrey L. Cutts ◽  
Phoebe K. Allan ◽  
Dean S. Keeble ◽  
Allan Ross ◽  
...  
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Structural Changes ◽  
Structural Information ◽  
Scattering Data ◽  
Cell Design ◽  
Total Scattering ◽  
X Ray ◽  
Electrochemical Cycling

In situ electrochemical cycling combined with total scattering measurements can provide valuable structural information on crystalline, semi-crystalline and amorphous phases present during (dis)charging of batteries. In situ measurements are particularly challenging for total scattering experiments due to the requirement for low, constant and reproducible backgrounds. Poor cell design can introduce artefacts into the total scattering data or cause inhomogeneous electrochemical cycling, leading to poor data quality or misleading results. This work presents a new cell design optimized to provide good electrochemical performance while performing bulk multi-scale characterizations based on total scattering and pair distribution function methods, and with potential for techniques such as X-ray Raman spectroscopy. As an example, the structural changes of a nanostructured high-capacity cathode with a disordered rock-salt structure and composition Li4Mn2O5 are demonstrated. The results show that there is no contribution to the recorded signal from other cell components, and a very low and consistent contribution from the cell background.

scholarly journals In situ grazing-incidence total scattering: new in situ capabilities for pair distribution function analysis of thin films

2021 ◽  
Vol 77 (a1) ◽  
pp. a148-a148
Author(s):  
Ann-Christin Dippel ◽  
Olof Gutowski ◽  
Martin Roelsgaard ◽  
Bo B. Iversen ◽  
Marina Sturm ◽  
...  
Keyword(s):  
Thin Films ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Grazing Incidence ◽  
Total Scattering

In situ pair distribution function analysis of crystallizing Fe-silicate melts

2021 ◽  
Vol 56 (9) ◽  
pp. 5637-5657
Author(s):  
Emily T. Nienhuis ◽  
Manzila Tuheen ◽  
Jincheng Du ◽  
John S. McCloy
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Silicate Melts
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