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18 results for “synchrotron diffraction”
Synchrotron diffraction images for the 2.9 Å crystal structure of L-Selenomethionine labeled human GDAP1
<p>Dataset collected at DLS, I04 beamline 16.5.2019. L-SeMet substituted crystals collected with SAD-method.</p> <ul> <li>Flux: 1.32e+11</li> <li>Ω Start: 0.0°</li> <li>Ω Osc: 0.10°</li> <li>Ω Overlap: 0°</li> <li>No. Images: 3600</li> <li>Resolution: 2.90Å</li> <li>Wavelength: 0.9790Å</li> <li>Exposure: 0.040s</li> <li>Transmission: 100.00%</li> <li>Beam size: 63x50μm</li> <li>Type: SAD</li> <li>Comment: X,Y,Z (-561,302,301), Aperture: Large</li> </ul> <p> </p>
Synchrotron Diffraction During Stress Relaxation in CP Ti (grade 4)
<p>These data support the associated paper:</p> <p><strong>Cold Creep of Titanium: Analysis of stress relaxation using synchrotron diffraction and crystal plasticity simulations</strong><br> Yi Xiong, Phani Karamched, Chi-Toan Nguyen, David M Collins, Christopher M Magazzeni, Edmund Tarleton, Angus J Wilkinson<br> Acta Materialia (2020) vol. 199, 561-577<br> <a href="https://doi.org/10.1016/j.actamat.2020.08.010">https://doi.org/10.1016/j.actamat.2020.08.010</a></p> <p>The Authors' Accepted Manuscript version of the paper is available open access on arXiv:<br> <a href="https://arxiv.org/ftp/arxiv/papers/2003/2003.01682.pdf">https://arxiv.org/ftp/arxiv/papers/2003/2003.01682.pdf</a></p> <p> </p> <p>This dataset arises from an in situ stress relaxation experiment on commercially pure (grade 4) Ti undertaken at the Diamond Light Source, beamline ID12, as part of experiment EE17222. The sample was loaded to just beyond the yield point, and then held at constant strain for 5 minutes over which time the stress relaxed. The sample was then reloaded elastically and a further period of stress relaxation at fixed total strain undertaken. in total five periods of stress relaxation were imposed.</p> <p>Throughout the mechanical testing cycle powder diffraction patterns were recorded in the transmission geometry, at 1 second intervals using a 2d Pixium detector held 1097 mm from the sample. The beam energy was determined to be 79.79 keV. </p> <ul> <li>Diffraction Patterns are contained as 16 bit TIF files bundled into the Patterns_72995.zip file.</li> <li>Macroscopic mechanical test data are in the excel file MechTest_2995.xlsx.</li> <li>Small EBSD map in #.ctf format converted from Bruker #bcf file in CPg4.ctf file.</li> <li>Matlab + MTEX script to load and make simple plots from EBSD data file in CPg4Ti_EBSDmap.m file.</li> </ul> <p> </p> <p>Details of the MTEX orientation analysis package from Matlab can be found and freely downloaded at:<br> <a href="https://mtex-toolbox.github.io/">https://mtex-toolbox.github.io/</a></p> <p> </p> <p> </p>
Raw data for article "In Situ Synchrotron X-Ray Diffraction Characterization of Corrosion Products of a Ti-Based Metallic Glass for Implant Applications" Gostin et al 2018
<p>This repository contains raw data for the article "In Situ Synchrotron X-Ray Diffraction Characterization of Corrosion Products of a Ti-Based Metallic Glass for Implant Applications" by Gostin et al. 2018 in Advanced Healthcare Materials, 7, 1800338 (https://doi.org/10.1002/adhm.201800338).</p> <p>Most data comes from one beamtime at the Diamond synchrotron in the UK in May 2016. It consists of X-ray diffraction images taken in situ in artificial corrosion pits on a Ti-based metallic glass.</p> <p>Please see the README file for more details.</p>
X-ray diffraction images of bovine trypsin crystals recorded at the FemtoMAX beamline of Max IV synchrotron facility
<p>The deposition concerns bovine trypsin diffraction images in two wedges. Each image is recorded on a still crystal and separated by 0.1 deg rotation. The x4.tar.gz archive contains summed intensities from individual snapshots at the same orientation, whereas x4_single.tar.gz archive contains single snapshots/orientation. </p>
Synchrotron X-ray Diffraction Analysis - Measuring Bulk Crystallographic Texture from Differently-Orientated Ti-6Al-4V Samples
<p>A dataset of synchrotron X-ray diffraction (SXRD) analysis files, recording the refinement of crystallographic texture from six differently orientated Ti-6Al-4V (Ti-64) samples. Two different refinement methods were used to fit a range of diffraction pattern ring intensities, for determining crystallographic texture in both α (hexagonal close packed, hcp) and β (body-centred cubic, bcc) phases. The first procedure was based on an established Rietveld refinement method, using the software package <a href="https://maud.radiographema.eu">MAUD (Materials Analysis Using Diffraction)</a>. The second procedure uses a new Fourier-based peak fitting method from the <a href="https://pypi.org/project/continuous-peak-fit/">Continuous-Peak-Fit</a> Python package. Both methods were used to calculate texture from each of the six different sample orientations, a combination of the six sample orientations, and in a batch processing method for calculating spatially-resolved texture variation from 387 individual X-Y stage-scan SXRD measurements across one of the samples.</p> <p><strong>Material</strong></p> <p>The Ti-64 material used in this study was pre-rolled to 87.5% reduction at 915ºC and then air-cooled to develop a characteristic texture. Six different rectangular samples were cut from this material and are referenced according to alignment with the original rolling directions (RD – rolling direction, TD – transverse direction, ND – normal direction), and alignment with the horizontal (X) and vertical (Y) axes of the synchrotron detector;</p> <table align="center"> <caption>A table recording the SXRD run number and sample orientation analysed.</caption> <thead> <tr> <th scope="col"><em>Run Number</em></th> <th scope="col"><em>Sample Orientation Reference</em></th> <th scope="col"> <p><em>Sample Orientation (Horizontal - Vertical)</em></p> </th> </tr> </thead> <tbody> <tr> <td>103840</td> <td>Sample 6</td> <td>TD45ºRD - ND</td> </tr> <tr> <td>103841</td> <td>Sample 5</td> <td>RD - TD45ºND</td> </tr> <tr> <td>103842</td> <td>Sample 4</td> <td>TD - RD45ºND</td> </tr> <tr> <td>103843</td> <td>Sample 3</td> <td>RD - TD</td> </tr> <tr> <td>103844</td> <td>Sample 2</td> <td>RD - ND</td> </tr> <tr> <td>103845</td> <td>Sample 1</td> <td>TD - ND</td> </tr> </tbody> </table> <p><strong>Diffraction Pattern Averaging </strong></p> <p>The .cbf images found in the <a href="https://doi.org/10.5281/zenodo.7311306">raw dataset</a> were first converted into .tiff images. The stage-scan images were then averaged together for each of the different sample orientations, using a Python notebook <a href="https://github.com/LightForm-group/sxrd-tiff-summer">sxrd-tiff-summer</a>, to produce six averaged .tiff images. These averaged .tiff image capture average diffraction peak intensities from an area of about 96.75 mm<sup>2</sup> (equivalent to a total volume of around 193.5 mm<sup>3</sup>) from each piece, which is therefore representative of bulk crystallographic texture from six different sample orientations.</p> <p><strong>MAUD Analysis </strong></p> <p>To process data using MAUD the diffraction pattern images must first be caked, which converts the data into .dat files of intensity versus 2θ profiles, using 72 azimuthal cakes, each of 5° azimuthal width. Although MAUD has an in-built function to cake data, using ImageJ, it is not possible to cake data in MAUD with ImageJ in an automated way. Therefore, caking was done using <a href="https://pyfai.readthedocs.io/en/master/">pyFAI</a>, an open-source Python package, with the caking procedure recorded in a separate Python notebook, <a href="https://github.com/LightForm-group/pyFAI-integration-caking">pyFAI-integration-caking</a>. The caking was applied to each of the six averaged tiff images, as well as being applied to 387 individual X-Y stage-scan tiff images from Sample 1 (103845). The caking procedure was also applied to the CeO2 calibrant diffraction pattern, creating a .dat file that could be used for calibration of the instrument parameters within MAUD, before fitting the experimental data from the different samples.</p> <p>A separate package <a href="https://github.com/LightForm-group/MAUD-batch-analysis">MAUD-batch-analysis</a> was used to record the setup of the files and details of the refinement procedure. Details about the refinement procedure are also recorded in an accompanying paper reporting on these results. A number of refinement steps were used to fit the caked data from the six different sample orientations, and calculate texture. Texture was also calculated from a .dat file that combined all six sample orientations together. The crystallographic texture was refined using the E-WIMV algorithm, which was found to best reproduce quantitative texture intensity values with an orientation distribution function (ODF) resolution of 15º.</p> <p>The MAUD-batch-analysis package also contains details about how to setup and run MAUD in an automated batch processing mode. MAUD's batch mode was used to calculate texture from a series of 387 individual stage-scan diffraction patterns from Sample 1 (103845). A MAUD-batch-analysis script was first used to substitute caked data from the 387 diffraction patterns into template .par files, which contained an initial refinement of the volume fraction, crystal sizes and micro-strain, as a starting point. Both the crystal parameters and texture were then iteratively refined, in MAUD, using a .ins batch analysis script launched from the terminal. This was done to refine both α and then β phase texture.</p> <p>The texture data from the MAUD analysis was recorded as an ODF, with 15º resolution over all Euler space, and extracted in text format using a script from MAUD-batch-analysis. These text files can be loaded into <a href="https://mtex-toolbox.github.io">MTEX</a>, for plotting and analysing both the α and β phase crystallographic texture.</p> <p><strong>Continuous-Peak-Fit Analysis </strong></p> <p>A .poni calibration file was created using <a href="https://www.clemensprescher.com/programs/dioptas">Dioptas</a>, through a refinement matching peak intensities from a CeO2 standard diffraction pattern image. Dioptas was then used to determine peak bounds in 2θ for characterising a total of 21 α and 4 β lattice plane rings from the Ti-64 diffraction pattern images, which were recorded in a .py input script. Using these two inputs, Continuous-Peak-Fit automatically converts full diffraction pattern rings into profiles of intensity versus azimuthal angle, for each 2θ section, which can also include multiple overlapping α and β peaks.</p> <p>The Continuous-Peak-Fit refinement can then be launched in a notebook or from the terminal, to automatically calculate a full mathematical description, in the form of Fourier expansion terms, to match the intensity variation of each individual lattice plane ring. The results for peak position, intensity and half-width for all 21 α and 4 β lattice plane peaks were recorded at an azimuthal resolution of 1º and stored in a .fit output file. Details for setting up and running this analysis can be found in the <a href="https://github.com/LightForm-group/continuous-peak-fit-analysis">continuous-peak-fit-analysis</a> package. This package also includes a Python script for extracting lattice plane ring intensity distributions from the .fit files, matching the intensity values with spherical polar coordinates to parametrise the intensity distributions from each of the six different sample orientations, in the form of pole figures. The script can also be used to combine intensity distributions from different sample orientations. The final intensity variations are recorded for each of the lattice plane peaks as text files, which can be loaded into MTEX to plot and analyse both the α and β phase crystallographic texture. This method was also used to analyse all 387 individual diffraction patterns recorded across Sample 1 (S1 – 103845), to quantify the texture variation across the piece.</p> <p><strong>Metadata </strong></p> <p>An accompanying YAML text file contains associated processing metadata for both the MAUD and the Continuous-Peak-Fit analyses, recording information about the different packages used to process the data, along with details about the different files contained within this analysis dataset.</p>
Synchrotron X-ray Diffraction Dataset - Measuring Bulk Crystallographic Texture from Differently-Orientated Ti-6Al-4V Samples
<p>A dataset of raw synchrotron X-ray diffraction (SXRD) images, recording crystallographic texture from two different pre-processed Ti-6Al-4V (Ti-64) materials, analysing six differently orientated samples from each material. The aim of the work was to provide a large dataset for testing and improving crystallographic texture refinement from SXRD patterns, with the use of different computational fitting methods.</p> <p>Prior to the experiment, the Ti-64 materials had been pre-rolled and then air-cooled to develop the microstructure, rolling to 50% and 87.5% reduction at 915ºC using a rolling mill at The University of Manchester. Rectangular samples (2 mm thick) were then machined from these rolled blocks. The samples were cut along different directions, three samples along different orthogonal rolling directions, and three at different angles to the rolling directions. The samples are referenced according to alignment of the rolling directions (RD – rolling direction, TD – transverse direction, ND – normal direction) with the long horizontal (X) axis and short vertical (Y) axis of the rectangular specimens. </p> <p>Data was recorded using a high energy 99.8 keV synchrotron X-ray beam and a 5 second exposure at the detector. The slits were adjusted to give a 0.5 x 0.5 mm beam area, chosen to optimally resolve both the α (hexagonal close packed, hcp) and β (body-centred cubic, bcc) phase peaks. The SXRD data was recorded across each of the specimens by stage-scanning the beam in sequential X-Y positions at 0.5 mm increments, forming a rectangular grid of measurement points across each sample. A powder Ti-64 sample was also measured as a random texture standard.</p> <p>As well as the main experiment, 3 samples (sample 1, 2 and 3) were held together in different orders (1, 2, 3 ; 2, 1, 3 ; 2, 3, 1) and analysed through-thickness, to measure how beam attenuation might affect the bulk texture measurement. In addition, different detector exposure times (1 to 0.04 seconds) were also tested to analyse the impact of exposure time on overall intensity, to see how well the α and β peaks could be resolved from background noise at very fast acquisition frequencies.</p> <p>The raw data is in the form of synchrotron diffraction pattern images which has been separated according to experiment type. An accompanying YAML text file contains associated beamline metadata for each measurement. Further details of the experimental setup can be found in a pdf document.</p> <p>The material data folder contains further details about the material and sample orientations, including an electron backscatter diffraction (EBSD) map that can be used to verify the crystallographic texture.</p>
Measuring Bulk Crystallographic Texture from Ti-6Al-4V Hot-Rolled Sample Matrices using Synchrotron X-ray Diffraction (Analysis Dataset)
<p>A dataset of synchrotron X-ray diffraction (SXRD) analysis files, recording the refinement of crystallographic texture from a number of Ti-6Al-4V (Ti-64) sample matrices, containing a total of 93 hot-rolled samples, from three different orthogonal sample directions. The aim of the work was to accurately quantify bulk macro-texture for both the α (hexagonal close packed, hcp) and β (body-centred cubic, bcc) phases across a range of different processing conditions.</p> <p><strong>Material </strong></p> <p>Prior to the experiment, the Ti-64 materials had been hot-rolled at a range of different temperatures, and to different reductions, followed by air-cooling, using a rolling mill at The University of Manchester. Rectangular specimens (6 mm x 5 mm x 2 mm) were then machined from the centre of these rolled blocks, and from the starting material. The samples were cut along different orthogonal rolling directions and are referenced according to alignment of the rolling directions (RD – rolling direction, TD – transverse direction, ND – normal direction) with the long horizontal (X) axis and short vertical (Y) axis of the rectangular specimens. Samples of the same orientation were glued together to form matrices for the synchrotron analysis. The material, rolling conditions, sample orientations and experiment reference numbers used for the synchrotron diffraction analysis are included in the data as an excel spreadsheet.</p> <p><strong>SXRD Data Collection </strong></p> <p>Data was recorded using a high energy 90 keV synchrotron X-ray beam and a 5 second exposure at the detector for each measurement point. The slits were adjusted to give a 0.5 x 0.5 mm beam area, chosen to optimally resolve both the α and β phase peaks. The SXRD data was recorded by stage-scanning the beam in sequential X-Y positions at 0.5 mm increments across the rectangular sample matrices, containing a number of samples glued together, to analyse a total of 93 samples from the different processing conditions and orientations. Post-processing of the data was then used to sort the data into a rectangular grid of measurement points from each individual sample.</p> <p><strong>Diffraction Pattern Averaging </strong></p> <p>The stage-scan diffraction pattern images from each matrix were sorted into individual samples, and the images averaged together for each specimen, using a Python notebook <a href="https://github.com/LightForm-group/sxrd-tiff-summer">sxrd-tiff-summer</a>. The averaged .tiff images each capture average diffraction peak intensities from an area of about 30 mm<sup>2</sup> (equivalent to a total volume of ~ 60 mm<sup>3</sup>), with three different sample orientations then used to calculate the bulk crystallographic texture from each rolling condition.</p> <p><strong>SXRD Data Analysis </strong></p> <p>A new Fourier-based peak fitting method from the <a href="https://pypi.org/project/continuous-peak-fit/">Continuous-Peak-Fit</a> Python package was used to fit full diffraction pattern ring intensities, using a range of different lattice plane peaks for determining crystallographic texture in both the α and β phases. Bulk texture was calculated by combining the ring intensities from three different sample orientations.</p> <p>A .poni calibration file was created using <a href="http://www.clemensprescher.com/programs/dioptas">Dioptas</a>, through a refinement matching peak intensities from a LaB6 or CeO2 standard diffraction pattern image. Two calibrations were needed as some of the data was collected in July 2022 and some of the data was collected in August 2022. Dioptas was then used to determine peak bounds in 2θ for characterising a total of 22 α and 4 β lattice plane rings from the averaged Ti-64 diffraction pattern images, which were recorded in a .py input script. Using these two inputs, Continuous-Peak-Fit automatically converts full diffraction pattern rings into profiles of intensity versus azimuthal angle, for each 2θ section, which can also include multiple overlapping α and β peaks.</p> <p>The Continuous-Peak-Fit refinement can be launched in a notebook or from the terminal, to automatically calculate a full mathematical description, in the form of Fourier expansion terms, to match the intensity variation of each individual lattice plane ring. The results for peak position, intensity and half-width for all 22 α and 4 β lattice plane peaks were recorded at an azimuthal resolution of 1º and stored in a .fit output file. Details for setting up and running this analysis can be found in the <a href="https://github.com/LightForm-group/continuous-peak-fit-analysis">continuous-peak-fit-analysis</a> package. This package also includes a Python script for extracting lattice plane ring intensity distributions from the .fit files, matching the intensity values with spherical polar coordinates to parametrise the intensity distributions from each of the three different sample orientations, in the form of pole figures. The script can also be used to combine intensity distributions from different sample orientations. The final intensity variations are recorded for each of the lattice plane peaks as text files, which can be loaded into MTEX to plot and analyse both the α and β phase crystallographic texture.</p> <p><strong>Metadata </strong></p> <p>An accompanying YAML text file contains associated SXRD beamline metadata for each measurement. The raw data is in the form of synchrotron diffraction pattern .tiff images which were too large to upload to Zenodo and are instead stored on The University of Manchester's Research Database Storage (RDS) repository. The raw data can therefore be obtained by emailing the authors.</p> <p>The material data folder documents the machining of the samples and the sample orientations.</p> <p>The associated processing metadata for the Continuous-Peak-Fit analyses records information about the different packages used to process the data, along with details about the different files contained within this analysis dataset.</p>
Measuring Bulk Crystallographic Texture from Ti-6Al-4V Hot-Rolled Sample Matrices using Synchrotron X-ray Diffraction (Results Dataset)
<p>A dataset of crystallographic texture results for both α (hexagonal close packed, hcp) and β (body-centred cubic, bcc) phases, measured from 31 different hot-rolled Ti-6Al-4V (Ti-64) materials and 3 differently orientated samples using synchrotron X-ray diffraction (SXRD). The aim of the work was to accurately quantify bulk macro-texture for both the α and β phases across a range of different processing conditions, and to compare results with electron backscatter diffraction (EBSD) measurements. The synchrotron intensities were extracted using a new Fourier-based peak fitting method from the <a href="https://pypi.org/project/continuous-peak-fit/">Continuous-Peak-Fit</a> Python package, and then directly used to calculate the pole figures, orientation distribution functions (ODFs) and numerical values for the texture indices in <a href="https://mtex-toolbox.github.io">MTEX</a></p> <p><strong>Material </strong></p> <p>The Ti-64 materials had been hot-rolled at a range of different temperatures, and to different reductions, followed by air-cooling. Three samples of different orientation were cut from the centre of these rolled blocks, and from the starting material. The material and hot-rolling conditions are recorded in this <a href="https://doi.org/10.5281/zenodo.7438090">analysis dataset</a> as an excel spreadsheet and summarised in the table below.</p> <table align="center"> <caption>A table recording the sample number and associated hot-rolling condition.</caption> <tbody> <tr> <td> <p><em><strong>Sample Number</strong></em></p> </td> <td> <p><em><strong>Rolling Condition</strong></em></p> </td> </tr> <tr> <td>1</td> <td>825ºC, 87.5% Reduction</td> </tr> <tr> <td>2</td> <td>865ºC, 87.5% Reduction</td> </tr> <tr> <td>3</td> <td>895ºC, 87.5% Reduction</td> </tr> <tr> <td>4</td> <td>915ºC, 87.5% Reduction</td> </tr> <tr> <td>5</td> <td>935ºC, 87.5% Reduction</td> </tr> <tr> <td>6</td> <td>950ºC, 87.5% Reduction</td> </tr> <tr> <td>7</td> <td>960ºC, 87.5% Reduction</td> </tr> <tr> <td>8</td> <td>975ºC, 87.5% Reduction</td> </tr> <tr> <td>9</td> <td>1020ºC, 87.5% Reduction</td> </tr> <tr> <td>10</td> <td>β-annealed, 825ºC, 87.5% Reduction</td> </tr> <tr> <td>11</td> <td>β-annealed, 915ºC, 87.5% Reduction</td> </tr> <tr> <td>12</td> <td>β-annealed, 975ºC, 87.5% Reduction</td> </tr> <tr> <td>13</td> <td>Reduced heating from 915ºC, 87.5% Reduction</td> </tr> <tr> <td>14</td> <td>Reduced heating from 975ºC, 87.5% Reduction</td> </tr> <tr> <td>15</td> <td>825ºC, 75% Reduction</td> </tr> <tr> <td>16</td> <td>865ºC, 75% Reduction</td> </tr> <tr> <td>17</td> <td>895ºC, 75% Reduction</td> </tr> <tr> <td>18</td> <td>915ºC, 75% Reduction</td> </tr> <tr> <td>19</td> <td>935ºC, 75% Reduction</td> </tr> <tr> <td>20</td> <td>950ºC, 75% Reduction</td> </tr> <tr> <td>21</td> <td>960ºC, 75% Reduction</td> </tr> <tr> <td>22</td> <td>975ºC, 75% Reduction</td> </tr> <tr> <td>23</td> <td>1020ºC, 75% Reduction</td> </tr> <tr> <td>24</td> <td>β-annealed, 825ºC, 75% Reduction</td> </tr> <tr> <td>25</td> <td>β-annealed, 915ºC, 75% Reduction</td> </tr> <tr> <td>26</td> <td>β-annealed, 975ºC, 75% Reduction</td> </tr> <tr> <td>27</td> <td>Reduced heating from 915ºC, 75% Reduction</td> </tr> <tr> <td>28</td> <td>Reduced heating from 975ºC, 75% Reduction</td> </tr> <tr> <td>29</td> <td>As-received</td> </tr> <tr> <td>30</td> <td>As-received, β-annealed</td> </tr> <tr> <td>31</td> <td>975ºC, 50% Reduction</td> </tr> </tbody> </table> <p><strong>MTEX Data Analysis</strong></p> <p>The lattice plane intensities for 22 α and 4 β phase peaks were extracted from the Continuous-Peak-Fit analysis, also included in this <a href="https://doi.org/10.5281/zenodo.7438090">analysis dataset</a>, and saved as text files in the form of pole figures. The lattice intensity text files were analysed in MTEX using scripts from the <a href="https://github.com/LightForm-group/continuous-peak-fit-analysis">continuous-peak-fit-analysis</a> package, to plot pole figures and ODF slices, and to calculate pole figure maxima, ODF maxima, texture indices and texture component phase fractions. A kernel half-width of 10° was found to produce optimal data fitting, for highly accurate texture strength intensity values.</p> <p><strong>Metadata </strong></p> <p>An accompanying YAML text file contains associated processing metadata for the SXRD analysis, recording information about the packages used to process the data, along with details about the different files contained within this results dataset.</p>
Synchrotron X-ray Diffraction Results - Measuring Bulk Crystallographic Texture from Differently-Orientated Ti-6Al-4V Samples
<p>A dataset of crystallographic texture results for both α (hexagonal close packed, hcp) and β (body-centred cubic, bcc) phases, measured from six differently orientated Ti-6Al-4V (Ti-64) samples, using two different analysis techniques of synchrotron X-ray diffraction (SXRD) data. The texture results are produced from two refinement methods for fitting intensities from SXRD pattern images; an established Rietveld refinement method using the software package <a href="http://maud.radiographema.eu">MAUD (Materials Analysis Using Diffraction)</a> and a new Fourier-based peak fitting method from the <a href="https://pypi.org/project/continuous-peak-fit/">Continuous-Peak-Fit</a> Python package. The texture results were also compared with electron backscatter diffraction (EBSD) measurements from a single sample orientation. The SXRD and EBSD textures were analysed using <a href="https://mtex-toolbox.github.io">MTEX</a> to enable a direct comparison of the pole figures, orientation distribution functions (ODFs) and numerical values for the texture indices. The SXRD texture is calculated from each of the six different sample orientations, a combination of the six sample orientations, and in a batch processing method for calculating spatially-resolved texture variation from 387 individual X-Y stage-scan SXRD measurements across one of the samples. The texture variation measured using stage-scan SXRD is directly compared with EBSD, by splitting up the EBSD map into an equivalent grid matrix using an automated script in MTEX.</p> <p><strong>Material </strong></p> <p>The Ti-64 material used in this study was pre-rolled to 87.5% reduction at 915ºC and then air-cooled to develop a characteristic texture. The run numbers from the experiment reference six different sample orientations, according to their alignment with the original rolling directions (RD – rolling direction, TD – transverse direction, ND – normal direction), and alignment with the horizontal (X) and vertical (Y) axes of the synchrotron detector.</p> <p><strong>MAUD / MTEX Analysis</strong></p> <p>The α and β phase texture for each of the six different sample orientations was calculated using MAUD, included in this <a href="https://doi.org/10.5281/zenodo.7311323">analysis dataset</a>, which produced ODFs in the form of text files. The texture files were analysed in MTEX using scripts from the <a href="https://github.com/LightForm-group/MAUD-batch-analysis">MAUD-batch-analysis</a> package, for plotting of the pole figures and ODF slices, along with calculation of pole figure maxima, ODF maxima and texture indices. The same procedure was used to analyse texture from all six orientations together; using MTEX to fit a single ODF text file. And a series of ODF text files were analysed to calculate texture variation from an X-Y stage scan of Sample 1 (103845). Two different ODF resolutions of 5º and 15º were initially used to fit the texture in MAUD, with the same ODF resolution applied to analyse the data in MTEX. However, an ODF resolution of 15° was found to reproduce the most reasonable texture strength intensity values, with the closest match to the EBSD results.</p> <p><strong>Continuous-Peak-Fit / MTEX Analysis </strong></p> <p>The lattice plane intensities for 21 α and 4 β phase peaks were extracted from the Continuous-Peak-Fit analysis, included in this <a href="https://doi.org/10.5281/zenodo.7311323">analysis dataset</a>, and saved as text files in the form of pole figures. The lattice intensity text files were analysed in MTEX using scripts from the <a href="https://github.com/LightForm-group/continuous-peak-fit-analysis">continuous-peak-fit-analysis</a> package, to plot pole figures and ODF slices, and to calculate pole figure maxima, ODF maxima and texture indices. The same procedure was used to analyse texture from all six orientations together, along with combinations of different sample orientations, by fitting combined lattice intensity text files in MTEX. And a series of lattice intensity text files were analysed to calculate texture variation from the X-Y stage scan of Sample 1 (103845). Lattice plane intensity distributions which had been normalised to a Ti-64 powder sample measurement were also analysed, to see if this had any effect on the texture intensities. Nevertheless, the powder-corrected texture was found to exactly match the raw intensity measurements. Three different ODF resolutions of 5º, 10º and 15º were initially used to fit the texture in MTEX. However, a kernel half-width of 10° was found to produce optimal data fitting, for highly accurate texture strength intensity values.</p> <p><strong>EBSD / MTEX Analysis </strong></p> <p>The indexed α-phase EBSD measurements were recorded over an area of around 100 mm<sup>2</sup>, with an equivalent sized map of β-phase orientations reconstructed from the data. Both the α and the β phase maps were analysed using the <a href="https://github.com/LightForm-group/MTEX-texture-block-analysis">MTEX-texture-block-analysis</a> package, which was used to split up the map into 387 individual square sections, with equivalent dimensions to the SXRD stage-scan measurement grid. For each of the 387 sections, MTEX was used to plot pole figures and ODF slices, and to calculate pole figure maxima, ODF maxima and texture indices.</p> <p><strong>Texture Variation Comparison</strong></p> <p>The texture values calculated from the SXRD stage scan measurements, with the two analysis methods, were used for a direct comparison with the texture variation recorded using EBSD. This analysis was recorded in the <a href="https://github.com/LightForm-group/texture-strength-comparison">texture-strength-comparison</a> package. The results show differences in texture variation across the piece depending on the method used to analyse the SXRD data. The Continuous-Peak-Fit analysis method shows the closest match with EBSD, producing clear texture intensity spikes for the different α and β lattice plane pole figure intensities, ODF maxima and texture indices, at the centre of the piece. The results were also used to develop SXRD maps showing the distribution of texture intensities across the sample.</p> <p><strong>Metadata </strong></p> <p>An accompanying YAML text file contains associated processing metadata for the SXRD and EBSD analyses, recording information about the different packages used to process the data, along with details about the different files contained within this results dataset.</p>
Data from: Visualizing mineralization processes and fossil anatomy using synchronous synchrotron X-ray fluorescence and X-ray diffraction mapping
<p>Fossils, including those that occasionally preserve decay-prone soft-tissues, are mostly made of minerals. Accessing their chemical composition provides unique insight into their past biology and/or the mechanisms by which they preserve, leading to a series of developments in chemical and elemental imaging. However, the mineral composition of fossils, particularly where soft-tissues are preserved, is often only inferred indirectly from elemental data, while X-ray diffraction that specifically provides phase identification received little attention. Here, we show the use of synchrotron radiation to generate not only X-ray fluorescence elemental maps of a fossil, but also mineralogical maps in transmission geometry using a two-dimensional area detector placed behind the fossil. This innovative approach was applied to millimetre-thick cross-sections prepared through three-dimensionally preserved fossils, as well as to compressed fossils. It identifies and maps mineral phases and their distribution at the microscale over centimetre-sized areas, benefitting from the elemental information collected synchronously, and further informs on texture (preferential orientation), crystallites size and local strain. Probing such crystallographic information is instrumental in defining mineralization sequences, reconstructing the fossilization environment and constraining preservation biases. Similarly, this approach could potentially provide new knowledge on other (bio)mineralization processes in environmental sciences. We also illustrate that mineralogical contrasts between fossil tissues and/or the encasing sedimentary matrix can be used to visualize hidden anatomies in fossils.</p>
Data for the publication "Hydrogen penetration into the NiTi superelastic alloy investigated in-situ by synchrotron diffraction experiments"
<p>This dataset contains the data to the research paper "Hydrogen penetration into the NiTi superelastic alloy investigated in-situ by synchrotron diffraction experiments". The paper describes a<span> microstructural evolution caused by a hydrogen permeation into the NiTi superelastic alloy, which was investigated in-situ using the X-ray synchrotron diffraction. The diffraction data, electrochemical data, TEM pictures, lattice parameters for ab-initio DFT calculations and input parametrs for FEM calculations are included.</span></p>
Residual stress in steel benchmark determined by synchrotron X-ray and neutron diffraction
<p>The data presented is the residual stress, determined by synchrotron X-ray diffraction (SXRD) at DESY operated by Hereo (P07 and P61A) and neutron diffraction (ND) at ILL(SALSA). The data is for two benchmark samples having the same geometry (U shape) that can be measured by diffraction techniques and adapted to other material systems to validate RS measurements. One of them was elastically loaded while the other had stresses generated by plastic deformation, while having the same geometry. </p> <p>The U-flexure sample flexure-compression(FC), flexure-tension(FT_ and flexure-neutral(FN) were electrical discharge machine from a rolled plate. The U-bend(B) sample was obtained by three-point bending a cuboidal blank. The thicknes of the machine part is close to 10 mm and runs parallel to the z-direction. The measurement line runs from the centre of the top surface near the bend (defined at the origin) down into the bend (positive z-direction). The FN samples acted as stress-free reference for the U-flexures and a pin extracted from the bend was used for the U-bend. For the U-flexures, a finite element analysis (FEA) model was developed to account for the slight variations in loading conditions observed in the samples used for ND and SXRD. The results of the FEA model is also presented for comparison.</p> <p>The gauge volume sizes and shapes were dependent on the technique and research facility. The gauge volumes were: a) P07 – 0.2 x 0.2 x ~2.0 mm<sup>3 </sup>(b) P61A- 0.15 x 0.15 x ~3.4 µm<sup>3 </sup>(c) SALSA- 0.6 x 0.6 x 2 mm<sup>3</sup>. </p>
Data from: Visualizing mineralization processes and fossil anatomy using synchronous synchrotron X-ray fluorescence and X-ray diffraction mapping
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Synchrotron Diffraction Data Recorded during High Temperature Deformation of Ti-64
<p>A caked synchrotron X-ray diffraction (SXRD) dataset, recording diffraction pattern rings during the high temperature deformation of a Ti-64 sample. The sample was deformed in uniaxial tension at 950°C and a strain rate of about 0.02 s-1, using an electro-thermal mechanical tester (ETMT) mounted on the I12:JEEP beamline at Diamond Light Source. Results were recorded using a high energy 89 keV synchrotron X-ray beam and a fast acquisition rate (10 Hz) detector. The results of this experiment are presented in the paper; </p> <p>C.S. Daniel, C.-T. Nguyen, M.D. Atkinson, J.Q. da Fonseca, Direct Evidence for Dynamic Phase Transformation during High Temperature Deformation in Ti-64, MATEC Web Conf. 321 (2020) 12037. <a href="https://doi.org/10.1051/matecconf/202032112037">10.1051/matecconf/202032112037</a></p> <p> </p>
Synchrotron diffraction images for the 0.86-Å crystal structure of hydrogenated human myelin protein P2
<p>1000 X-ray diffraction images collected from a crystal of hydrogenated human myelin protein P2. Key processing files for the XDS package are included. The data were collected on the EMBL/DESY synchrotron beamline P13. </p>
Data from: The interaction of fatigue cracks with a residual stress field using thermoelastic stress analysis and synchrotron x-ray diffraction experiments
This article presents an experimental study on the fatigue behaviour of cracks emanating from cold-expanded holes utilising thermoelastic stress analysis (TSA) and synchrotron x-ray diffraction (SXRD) techniques with the aim of resolving the long-standing ambiguity in the literature regarding potential relaxation, or modification, of beneficial compressive residual stresses as a result of fatigue crack propagation. The crack growth rates are found to be substantially lower as the crack tip moved through the residual stress zone induced by cold expansion. The TSA results demonstrated that the crack tip plastic zones were reduced in size by the presence of the residual compressive stresses induced by cold expansion. The crack tip plastic zones were found to be insignificant in size in comparison to the residual stress zone resulting from cold expansion, which implied that they were unlikely to have had a notable impact on the surrounding residual stresses induced by cold expansion. The residual stress distributions measured along the direction of crack growth, using SXRD, showed no signs of any significant stress relaxation or redistribution, which validates the conclusions drawn from the TSA data. Fractographic analysis qualitatively confirmed the influence on crack initiation of the residual stresses induced by the cold expansion. It was found that the application of single compressive overload caused a relaxation, or reduction in the residual stresses, which has wider implications for improving the fatigue life.
Data from: The interaction of fatigue cracks with a residual stress field using thermoelastic stress analysis and synchrotron x-ray diffraction experiments
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Synchrotron diffraction images for the 0.72-Å crystal structure of perdeuterated human myelin protein P2
<p>3600 synchrotron X-ray diffraction images used to refine the structure of perdeuterated human myelin protein P2 at 0.72-Å resolution. Processing files are included. The data were collected on the P11 synchrotron beamline at PETRAIII/DESY, Hamburg.</p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.