I18-Microfocus Spectroscopy
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Diamond Proposal Number(s):
[31385]
Open Access
Abstract: A free-standing and compact reaction cell for combined in situ/operando x-ray spectroscopy, scattering, and imaging measurements at high pressures and high temperatures is described. The cell permits measurements under realistic operating conditions (up to 50 bar and 1000 °C), under static and flow conditions (up to 100 ml/min), over a wide range of hard x-ray energies, variable detection modes (transmission, fluorescence, and scattering), and at all angles of rotation. An operando XAS, x-ray fluorescence, x-ray computed tomography, and x-ray diffraction computed tomography case study on the reduction of a heterogeneous catalyst is presented to illustrate the performance of the reaction cell.
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Oct 2024
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Open Access
Abstract: Accurate analysis of the rich information contained within X-ray spectra usually calls for detailed electronic structure theory simulations. However, density functional theory (DFT), time-dependent DFT and many-body perturbation theory calculations increasingly require the use of advanced codes running on high-performance computing (HPC) facilities. Consequently, many researchers who would like to augment their experimental work with such simulations are hampered by the compounding of nontrivial knowledge requirements, specialist training and significant time investment. To this end, we present Web-CONEXS, an intuitive graphical web application for democratizing electronic structure theory simulations. Web-CONEXS generates and submits simulation workflows for theoretical X-ray absorption and X-ray emission spectroscopy to a remote computing cluster. In the present form, Web-CONEXS interfaces with three software packages: ORCA, FDMNES and Quantum ESPRESSO, and an extensive materials database courtesy of the Materials Project API. These software packages have been selected to model diverse materials and properties. Web-CONEXS has been conceived with the novice user in mind; job submission is limited to a subset of simulation parameters. This ensures that much of the simulation complexity is lifted and preliminary theoretical results are generated faster. Web-CONEXS can be leveraged to support beam time proposals and serve as a platform for preliminary analysis of experimental data.
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Sep 2024
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I11-High Resolution Powder Diffraction
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Claire A.
Murray
,
Project M
Scientists
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Laura
Holland
,
Rebecca
O'Brien
,
Alice
Richards
,
Annabelle
Baker
,
Mark
Basham
,
David
Bond
,
Leigh D.
Connor
,
Sarah J.
Day
,
Jacob
Filik
,
Stuart
Fisher
,
Peter
Holloway
,
Karl
Levik
,
Ronaldo
Mercado
,
Jonathan
Potter
,
Chiu C.
Tang
,
Stephen P.
Thompson
,
Julia E.
Parker
Diamond Proposal Number(s):
[15723]
Open Access
Abstract: Calcite and vaterite crystallisation is strongly influenced by the presence of additives during the reaction process, as demonstrated by organic molecules in biogenic calcium carbonate formation. The effect of additives on the lattice parameters of calcite and vaterite in syntheses are frequently reported, but only as discrete studies discussing a single polymorph. The intertwined nature of these polymorphs, due to their shared reaction pathway, is rarely discussed. In this work we report the results of a large scale citizen science project to explore the influence of amino acids and related additives on both polymorphs, highlighting their differences and commonalities in terms of the effect on the lattice parameters and polymorph selectivity.
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Jan 2024
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Optics
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Open Access
Abstract: Near-perfect diffracting crystals have many uses in x-ray optics including as monochromators, energy analyzers, and phase retarders. The usefulness of a particular Bragg reflection is often related to its angular acceptance and efficiency, as is determined by the reflection’s structure factor. Silicon crystals, which belong to the same face-centered cubic space group 𝐹𝑑3̅𝑚 as germanium and diamond, are readily available in large and highly pure ingots. Combined with their high thermal conductivity and low thermal expansion, this makes them suitable for synchrotron x-ray beamlines. However, less symmetric trigonal crystals such as sapphire, lithium niobate, and α-quartz offer a better choice of high-energy-resolution Bragg reflections near backscattering with less likelihood of parasitic Bragg reflections. Because these crystals’ atoms vibrate anisotropically and shift relative to each other with temperature, the temperature dependence of their structure factors is not a given by a simple Debye-Waller factor. Also, many crystal structures may be described by several different conventions of origin and lattice vectors. A Python three software package, PyCSFex, is presented here for the rapid calculation of large numbers of structure factors of any crystal described in any convention. It can run on its own or as part of an already existing software package. Users can extend the package to new crystals by writing their own material files. α-Quartz is chosen as an example because it has already been successfully used in backscattering x-ray energy analyzers and presents the complexities previously mentioned.
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Oct 2023
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Optics
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Open Access
Abstract: The design of X-ray optics based on diffraction from crystals depends on the accurate calculation of the structure factors of their Bragg reflections over a wide range of temperatures. In general, the temperature dependence of the lattice parameters, the atomic positions and the atomic thermal vibrations is both anisotropic and nonlinear. Implemented here is a software package for precise and flexible calculation of structure factors for dynamical diffraction. α-Quartz is used as an example because it presents the challenges mentioned above and because it is being considered for use in high-resolution X-ray spectroscopy. The package is designed to be extended easily to other crystals by adding new material files, which are kept separate from the package's stable core. Python 3 was chosen as the language to allow the easy integration of this code into existing packages. The importance of a correct anisotropic treatment of the atomic thermal vibrations is demonstrated by comparison with an isotropic Debye model. Discrepancies between the two models can be as much as 5% for strong reflections and considerably larger (even to the level of 100%) for weak reflections. A script for finding Bragg reflections that backscatter X-rays of a given energy within a given temperature range is demonstrated. The package and example scripts are available on request. Also discussed, in detail, are the various conventions related to the proper description of chiral quartz.
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Aug 2022
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DIAD-Dual Imaging and Diffraction Beamline
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Christina
Reinhard
,
Michael
Drakopoulos
,
Sharif I.
Ahmed
,
Hans
Deyhle
,
Andrew
James
,
Christopher M.
Charlesworth
,
Martin
Burt
,
John
Sutter
,
Steven
Alexander
,
Peter
Garland
,
Thomas
Yates
,
Russell
Marshall
,
Ben
Kemp
,
Edmund
Warrick
,
Armando
Pueyos
,
Ben
Bradnick
,
Maurizio
Nagni
,
A. Douglas
Winter
,
Jacob
Filik
,
Mark
Basham
,
Nicola
Wadeson
,
Oliver N. F.
King
,
Navid
Aslani
,
Andrew J.
Dent
Open Access
Abstract: The Dual Imaging and Diffraction (DIAD) beamline at Diamond Light Source is a new dual-beam instrument for full-field imaging/tomography and powder diffraction. This instrument provides the user community with the capability to dynamically image 2D and 3D complex structures and perform phase identification and/or strain mapping using micro-diffraction. The aim is to enable in situ and in operando experiments that require spatially correlated results from both techniques, by providing measurements from the same specimen location quasi-simultaneously. Using an unusual optical layout, DIAD has two independent beams originating from one source that operate in the medium energy range (7–38 keV) and are combined at one sample position. Here, either radiography or tomography can be performed using monochromatic or pink beam, with a 1.4 mm × 1.2 mm field of view and a feature resolution of 1.2 µm. Micro-diffraction is possible with a variable beam size between 13 µm × 4 µm and 50 µm × 50 µm. One key functionality of the beamline is image-guided diffraction, a setup in which the micro-diffraction beam can be scanned over the complete area of the imaging field-of-view. This moving beam setup enables the collection of location-specific information about the phase composition and/or strains at any given position within the image/tomography field of view. The dual beam design allows fast switching between imaging and diffraction mode without the need of complicated and time-consuming mode switches. Real-time selection of areas of interest for diffraction measurements as well as the simultaneous collection of both imaging and diffraction data of (irreversible) in situ and in operando experiments are possible.
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Nov 2021
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Data acquisition
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A. D.
Parsons
,
S.
Ahmed
,
M.
Basham
,
D.
Bond
,
B.
Bradnick
,
M.
Burt
,
T.
Cobb
,
N.
Dougan
,
M.
Drakopoulos
,
F.
Ferner
,
J.
Filik
,
C.
Forrester
,
L.
Hudson
,
P.
Joyce
,
B.
Kaulich
,
A.
Kavva
,
J.
Kelly
,
J.
Mudd
,
B.
Nutter
,
P.
Quinn
,
K.
Ralphs
,
C.
Reinhard
,
J.
Shannon
,
M.
Taylor
,
T.
Trafford
,
X.
Tran
,
E.
Warrick
,
A.
Wilson
,
A. D.
Winter
Open Access
Abstract: We present a beamline analogue, capable of system pro- totyping, integrated development and testing, specifically designed to provide a facility for full scientific testing of instrument prototypes. With an identical backend to real beamline instruments the P99 development rig has allowed increased confidence and troubleshooting ahead of final scientific commissioning. We present detail of the software and hardware components of this environment and how these have been used to develop functionality for the new operational instruments. We present several high impact examples of such integrated prototyping development in- cluding the instrumentation for DIAD (integrated Dual Im- aging And Diffraction) and the J08 (Soft X-ray ptychogra- phy) beamline end station.
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Oct 2019
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Open Access
Abstract: Diamond Light Source is the UK's national synchrotron facility, entering user operation in 2007 with seven beamlines. With 33 operational beamlines, it has delivered user operations for over 10 years. During this time, Diamond has had to adapt its model of delivering software and hardware solutions to the rapidly expanding number of beamlines. Bespoke per-beamline solutions were possible with the initial seven beamlines, but as the number of beamlines grew, this has been harder to sustain.
In 2014, Diamond decided to provide a unified software and hardware solution to several new and existing beamlines [1] R. Walton et al., Mapping developments at Diamond, Proceedings of ICA-LEPCS2015, Melbourne, Australia (2015).
[Google Scholar]
, in order to reduce the overall cost of ownership of these systems. By pooling the resources, a software and hardware stack which was highly capable was developed. These beamlines were primarily engaged in mapping X-ray probe experiments, but with differences in detectors, micro- or nanopositioning stage requirements and, ultimately, the science case.
Mapping, or scanning-probe, beamlines conduct a usually rapid series of identical experiments, where the only variable is the spatial position of the X-ray micro- or nanoprobe relative to the sample. Typically at synchrotrons, this involves moving the sample and not the beam, and the pattern traversed by the sample is dependent on the experiment being conducted, but is often an alternating direction raster scan, or snake scan.
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Sep 2018
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B18-Core EXAFS
I18-Microfocus Spectroscopy
I20-EDE-Energy Dispersive EXAFS (EDE)
I20-Scanning-X-ray spectroscopy (XAS/XES)
Controls
Detectors
Optics
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Sofia
Diaz-Moreno
,
Monica
Amboage
,
Mark
Basham
,
Roberto
Boada
,
Nicholas E.
Bricknell
,
Giannantonio
Cibin
,
Thomas
Cobb
,
Jacob
Filik
,
Adam
Freeman
,
Kalotina
Geraki
,
Diego
Gianolio
,
Shusaku
Hayama
,
Konstantin
Ignatyev
,
Luke
Keenan
,
Iuliia
Mikulska
,
J. Frederick W.
Mosselmans
,
James J.
Mudd
,
Stephen A.
Parry
Open Access
Abstract: This manuscript presents the current status and technical details of the Spectroscopy Village at Diamond Light Source. The Village is formed of four beamlines: I18, B18, I20-Scanning and I20-EDE. The village provides the UK community with local access to a hard X-ray microprobe, a quick-scanning multi-purpose XAS beamline, a high-intensity beamline for X-ray absorption spectroscopy of dilute samples and X-ray emission spectroscopy, and an energy-dispersive extended X-ray absorption fine-structure beamline. The optics of B18, I20-scanning and I20-EDE are detailed; moreover, recent developments on the four beamlines, including new detector hardware and changes in acquisition software, are described.
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Jul 2018
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I12-JEEP: Joint Engineering, Environmental and Processing
I16-Materials and Magnetism
I22-Small angle scattering & Diffraction
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J.
Filik
,
A. W.
Ashton
,
P. C. Y.
Chang
,
P. A.
Chater
,
S. J.
Day
,
M.
Drakopoulos
,
M. W.
Gerring
,
M. L.
Hart
,
O. V.
Magdysyuk
,
S.
Michalik
,
A.
Smith
,
C. C.
Tang
,
N. J.
Terrill
,
M. T.
Wharmby
,
H.
Wilhelm
Diamond Proposal Number(s):
[12735, 10311]
Open Access
Abstract: A software package for the calibration and processing of powder X-ray diffraction and small-angle X-ray scattering data is presented. It provides a multitude of data processing and visualization tools as well as a command-line scripting interface for on-the-fly processing and the incorporation of complex data treatment tasks. Customizable processing chains permit the execution of many data processing steps to convert a single image or a batch of raw two-dimensional data into meaningful data and one-dimensional diffractograms. The processed data files contain the full data provenance of each process applied to the data. The calibration routines can run automatically even for high energies and also for large detector tilt angles. Some of the functionalities are highlighted by specific use cases.
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Jun 2017
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