A Machine‐Learning‐Based Approach for Solving Atomic Structures of Nanomaterials Combining Pair Distribution Functions with Density Functional Theory
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Materials"
DOI: 10.1002/adma.202208220
Abstract: Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid‐state chemistry and physics. Pair distribution function (PDF) analysis of X‐ray or neutron total scattering data has proven to be a… read more here.
Keywords: pair distribution; functional theory; machine learning; density functional ... See more keywords
Unveiling local atomic bonding and packing of amorphous nanophases via independent component analysis facilitated pair distribution function
Sign Up to like & getrecommendations! Published in 2021 at "Acta Materialia"
DOI: 10.1016/j.actamat.2021.116932
Abstract: Abstract Amorphous nanophases play a significant role for the properties of a variety of nanoscale heterogeneous materials. Experimental characterization of the atomic arrangement of the amorphous structure, including nanoscale structural variations, is one of the… read more here.
Keywords: amorphous nanophases; component analysis; pair distribution; independent component ... See more keywords
Dynamic characterization of structural changes in vapochromic compounds by pair distribution function
Sign Up to like & getrecommendations! Published in 2017 at "Powder Diffraction"
DOI: 10.1017/s0885715617000094
Abstract: Two examples of anionic complexes having vapochromic behavior are investigated: [K(H2O)][Pt(ppy)(CN)2] “Pt(ppy)” and [K(H2O)][Pt(bzq)(CN)2] “Pt(bzq)”, where ppy = 2-phenylpyridinate and bzq = 7,8-benzoquinolate. These monohydrate-potassium salts exhibit a change in color from purple to yellow… read more here.
Keywords: structural changes; pair distribution; distribution function; bzq ... See more keywords
Quantification of Structural Correlation in STEM Images using the Projected Pair Distribution Function
Sign Up to like & getrecommendations! Published in 2018 at "Microscopy and Microanalysis"
DOI: 10.1017/s1431927618000788
Abstract: Picometer-scale structural distortion drives a wide range of material properties including pyroelectricity, ferroelectricity, and piezoelectricity. Further, since short-range correlations of chemistry and distortion in these systems manifest unique properties, it is crucial to quantify and… read more here.
Keywords: projected pair; pair distribution; stem images; structural correlation ... See more keywords
Unveiling the Reaction Mechanism during Li Uptake and Release of Nanosized “NiFeMnO4”: Operando X-ray Absorption, X-ray Diffraction, and Pair Distribution Function Investigations
Sign Up to like & getrecommendations! Published in 2019 at "ACS Omega"
DOI: 10.1021/acsomega.8b03276
Abstract: Here, we report that the trimetallic nanosized oxide NiFeMnO4 consists of a mixture of NiO and a strained cubic spinel phase, which is clearly demonstrated by analysis of the pair distribution function (PDF) and synchrotron… read more here.
Keywords: pair distribution; ray; ray absorption; spectroscopy ... See more keywords
Same Precursor, Two Different Products: Comparing the Structural Evolution of In-Ga-O "Gel-Derived" Powders and Solution-Cast Films Using Pair Distribution Function Analysis.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b02097
Abstract: Amorphous metal oxides are central to a variety of technological applications. In particular, indium gallium oxide has garnered attention as a thin-film transistor channel layer material. In this work we examine the structural evolution of… read more here.
Keywords: analysis; pair distribution; gel derived; structural evolution ... See more keywords
Identifying the local structural units in La0.5Ba0.5MnO2.5 and BaY0.25Fe0.75O2.5 through the neutron pair distribution function.
Sign Up to like & getrecommendations! Published in 2017 at "Dalton transactions"
DOI: 10.1039/c6dt04291k
Abstract: Neutron pair distribution function data are used to investigate the local structures of two oxygen deficient perovskites with simple cubic crystal structures. La0.5Ba0.5MnO2.5 is found to have alternating layers of MnO6 octahedra and MnO4 tetrahedra,… read more here.
Keywords: bay0 25fe0; pair distribution; la0 5ba0; 5ba0 5mno2 ... See more keywords
Zr4+ solution structures from pair distribution function analysis
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Science"
DOI: 10.1039/d2sc04522b
Abstract: The structures of metal ions in solution constitute essential information for obtaining chemical insight spanning from catalytic reaction mechanisms to formation of functional nanomaterials. Here, we explore Zr4+ solution structures using X-ray pair distribution function… read more here.
Keywords: pair distribution; analysis; zr4 solution; distribution function ... See more keywords
Validation of non-negative matrix factorization for rapid assessment of large sets of atomic pair distribution function data
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Applied Crystallography"
DOI: 10.1107/s160057672100265x
Abstract: The use of the non-negative matrix factorization (NMF) technique is validated for automatically extracting physically relevant components from atomic pair distribution function (PDF) data from time-series data such as in situ experiments. The use of… read more here.
Keywords: matrix factorization; atomic pair; pair distribution; factorization ... See more keywords
EDP2PDF: a computer program for extracting a pair distribution function from an electron diffraction pattern for the structural analysis of materials
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Applied Crystallography"
DOI: 10.1107/s1600576723004053
Abstract: Pair distribution function (PDF) analysis is a powerful technique to understand atomic scale structure in materials science. Unlike X-ray diffraction (XRD)-based PDF analysis, the PDF calculated from electron diffraction patterns (EDPs) using transmission electron microscopy… read more here.
Keywords: pdf; pair distribution; electron diffraction; analysis ... See more keywords
An Improved Model-potential-free Analysis of the Structure Factor Obtained from a Small-angle Scattering: Acquisitions of the Pair Distribution Function and the Pair Potential
Sign Up to like & getrecommendations! Published in 2020 at "Chemistry Letters"
DOI: 10.1246/cl.200292
Abstract: Small-angle X-ray and neutron scatterings can measure the structure factor of dispersed particles (macromolecules or colloidal particles), which can estimate the pair distribution function and the ... read more here.
Keywords: structure factor; pair distribution; distribution function; small angle ... See more keywords