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23 items found (0 items not approved), displaying 21 to 23.[First/Prev] 1, 2, 3 [Next/Last]

Instruments / Technical Area	Publication Details	Published
Optics	PyCSFex: an extensible Python three package for calculating x-ray structure factors in complex crystals John P. Sutter , James Pittard , Jacob Filik , Alfred Q. R. Baron SPIE Optical Engineering + Applications, 2023 DOI: 10.1117/12.2676361 Open Access Show Abstract ▼ 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.	Oct 2023
I11-High Resolution Powder Diffraction	Project M: investigating the effect of additives on calcium carbonate crystallisation through a school citizen science program Claire A. Murray , Project M Scientists , 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 Crystengcomm 50 DOI: 10.1039/D3CE01173A Diamond Proposal Number(s): [15723] Open Access Show Abstract ▼ 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.	Jan 2024
	Web-CONEXS : an inroad to theoretical X-ray absorption spectroscopy Joshua D. Elliott , Victor Rogalev , Nigel Wilson , Mihai Duta , Christopher J. Reynolds , Jacob Filik , Thomas J. Penfold , Sofia Diaz-Moreno Journal Of Synchrotron Radiation 31 DOI: 10.1107/S1600577524005630 Open Access Show Abstract ▼ 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.	Sep 2024

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