scholarly journals Extracting interface correlations from the pair distribution function of composite materials

Nanoscale ◽  
2021 ◽  
Author(s):  
Harry Geddes ◽  
Henry Hutchinson ◽  
Alex R Ha ◽  
Nicholas P Funnell ◽  
Andrew Goodwin
Keyword(s):  
Distribution Function ◽  
Composite Materials ◽  
Pair Distribution Function ◽  
Complex Mixtures ◽  
Individual Phase ◽  
The Individual ◽  
Matrix Factorisation

Using a non-negative matrix factorisation (NMF) approach, we show how the pair distribution function (PDF) of complex mixtures can be deconvolved into the contributions from the individual phase components and...

scholarly journals Extracting Interface Correlations from the Pair Distribution Function of Composite Materials

2021 ◽  
Author(s):  
Harry Geddes ◽  
Henry D. Hutchinson ◽  
Alex R Ha ◽  
Nicholas P. Funnell ◽  
Andrew Goodwin
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Functional Materials ◽  
Model System ◽  
Complex Mixtures ◽  
Proof Of Concept ◽  
X Ray ◽  
The Individual ◽  
Theory And Experiment ◽  
Matrix Factorisation

<div> <div> <div> <p>Using a non-negative matrix factorisation (NMF) approach, we show how the pair distribution function (PDF) of complex mixtures can be deconvolved into the contributions from the individual phase components and also the interface between phases. Our focus is on the model system Fe||Fe3O4. We establish proof-of-concept using idealised PDF data generated from established theory-driven models of the Fe||Fe3O4 interface. Using X-ray PDF measurements for corroded Fe samples, and employing our newly-developed NMF analysis, we extract the experimental interface PDF (‘iPDF’) for this same system. We find excellent agreement between theory and experiment. The implications of our results in the broader context of interface characterisation for complex functional materials are discussed. </p> </div> </div> </div>

scholarly journals Extracting Interface Correlations from the Pair Distribution Function of Composite Materials

2021 ◽  
Author(s):  
Harry Geddes ◽  
Henry D. Hutchinson ◽  
Alex R Ha ◽  
Nicholas P. Funnell ◽  
Andrew Goodwin
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Functional Materials ◽  
Model System ◽  
Complex Mixtures ◽  
Proof Of Concept ◽  
X Ray ◽  
The Individual ◽  
Theory And Experiment ◽  
Matrix Factorisation

<div> <div> <div> <p>Using a non-negative matrix factorisation (NMF) approach, we show how the pair distribution function (PDF) of complex mixtures can be deconvolved into the contributions from the individual phase components and also the interface between phases. Our focus is on the model system Fe||Fe3O4. We establish proof-of-concept using idealised PDF data generated from established theory-driven models of the Fe||Fe3O4 interface. Using X-ray PDF measurements for corroded Fe samples, and employing our newly-developed NMF analysis, we extract the experimental interface PDF (‘iPDF’) for this same system. We find excellent agreement between theory and experiment. The implications of our results in the broader context of interface characterisation for complex functional materials are discussed. </p> </div> </div> </div>

scholarly journals Structural characterisation of amorphous solid dispersions via metropolis matrix factorisation of pair distribution function data

2019 ◽  
Vol 55 (89) ◽  
pp. 13346-13349 ◽  
Author(s):  
Harry S. Geddes ◽  
Helen Blade ◽  
James F. McCabe ◽  
Leslie P. Hughes ◽  
Andrew L. Goodwin
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Solid Dispersions ◽  
Complex Mixture ◽  
Amorphous Solid ◽  
Amorphous Solid Dispersions ◽  
Total Scattering ◽  
Structural Characterisation ◽  
Function Data ◽  
Matrix Factorisation

We use total scattering and non-negative matrix factorisation to characterise the structure of an amorphous pharmaceutical in a complex mixture.

Local order in wüstite using a pair distribution function (PDF) approach

2014 ◽  
Vol 78 (2) ◽  
pp. 373-385 ◽  
Author(s):  
T. R. Welberry ◽  
D. J. Goossens ◽  
A. P. Heerdegen
Keyword(s):  
Distribution Function ◽  
Size Effect ◽  
Powder Diffraction ◽  
Local Structure ◽  
Pair Distribution Function ◽  
Local Order ◽  
Defect Clusters ◽  
Disordered Structure ◽  
Correlation Structures ◽  
The Individual

AbstractWe show how different aspects of a model of the complex disordered structure of wüstite, Fe1−xO, affect the pair distribution function (PDF) and powder diffraction pattern. The aim is to assess the efficacy of using these techniques to determine details of local structure. The different aspects include the nature of the individual defect clusters, the nature of the paracrystalline superlattice on which they are distributed and the ‘size-effect’ relaxation of the basic rocksalt FeO matrix around the defects. The results show that PDF data are sensitive to those aspects of the models that have a significant effect on the populations of interatomic spacings but are less able to determine correlation structures in the samples if these do not have a substantial interaction with interatomic separations.

Pair Distribution Function as a Probe for Zeolite Structures

2004 ◽  
Vol 840 ◽  
Author(s):  
María M. Martínez-Iñesta ◽  
Raúl F. Lobo
Keyword(s):  
Thermal Expansion ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Negative Thermal Expansion ◽  
Zeolite Beta ◽  
Structural Problems ◽  
Alkylation Of Benzene ◽  
Complex Structural ◽  
The Individual

ABSTRACTIn this article we describe how we have used the pair distribution function of zeolites to solve complex structural problems. A first study was dedicated to refining the structure of disordered zeolite beta, a zeolite that is used in the alkylation of benzene. A second study is a work in progress geared toward the determination of the mechanism of negative thermal expansion of zeolite chabazite, which has been found to be one of the most contracting materials known. Preliminary results suggest that the individual Si-Ox distances and Ox-Si-Ox angles in the tetrahedral are deformed with temperature while the average tetrahedra dimensions stay constant.

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.

Engineering Porosity Through Defects in a Giant Pore Metal–Organic Framework

2020 ◽  
Author(s):  
Adam Sapnik ◽  
Duncan Johnstone ◽  
Sean M. Collins ◽  
Giorgio Divitini ◽  
Alice Bumstead ◽  
...  
Keyword(s):  
Distribution Function ◽  
Ball Milling ◽  
Local Structure ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Defect Engineering ◽  
Metal Organic ◽  
Unsaturated Metal Sites

<p>Defect engineering is a powerful tool that can be used to tailor the properties of metal–organic frameworks (MOFs). Here, we incorporate defects through ball milling to systematically vary the porosity of the giant pore MOF, MIL-100 (Fe). We show that milling leads to the breaking of metal–linker bonds, generating more coordinatively unsaturated metal sites, and ultimately causes amorphisation. Pair distribution function analysis shows the hierarchical local structure is partially</p><p>retained, even in the amorphised material. We find that the solvent toluene stabilises the MIL-100 (Fe) framework against collapse and leads to a substantial rentention of porosity over the non-stabilised material.</p>

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