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666 results for “Diffraction”
IODP Expedition 355 X-ray diffraction (XRD)
X-ray diffraction (XRD) is used to identify minerals and their proportions in sediment or hard rock sample powders on a Bruker AXS D4 Endeavor X-ray diffractometer. Results are returned as diffractograms in a viewable format (either PDF or PNG).
X-ray diffraction data for SARS-CoV2 spike glycoprotein N-terminal heptad repeat domain + SARS-CoV2(QEYKKEKE)
<p>X-ray diffraction dataset for SARS-CoV2 spike glycoprotein N-terminal heptad repeat domain + SARS-CoV2(QEYKKEKE) collected at the AMX beamline (17-ID-1) at the National Synchrotron Lightsource II, Brookhaven National Laboratory, Upton, NY, USA.</p> <p>Final XDS.INP file generated by autoPROC.</p> <p>Serialized request document for vector collection from LSDC.</p> <p>KB mirrors</p> <p>Detector: EigerX9M (Si)</p> <p>Approx. photon flux at 13475eV: 4E12 ph/s</p> <p>Approx. beam size: 5 x 7 um</p>
IODP Expedition 356 X-ray diffraction (XRD)
X-ray diffraction (XRD) is used to identify minerals and their proportions in sediment or hard rock sample powders on a Bruker AXS D4 Endeavor X-ray diffractometer. Results are returned as diffractograms in a viewable format (either PDF or PNG).
IODP Expedition 353 X-ray diffraction (XRD)
X-ray diffraction (XRD) is used to identify minerals and their proportions in sediment or hard rock sample powders on a Bruker AXS D4 Endeavor X-ray diffractometer. Results are returned as diffractograms in a viewable format (either PDF or PNG).
IODP Expedition 359 X-ray diffraction (XRD)
X-ray diffraction (XRD) is used to identify minerals and their proportions in sediment or hard rock sample powders on a Bruker AXS D4 Endeavor X-ray diffractometer. Results are returned as diffractograms in a viewable format (either PDF or PNG).
Nanobeam electron diffraction dataset from ion irradiated DIN 1.4970 austenitic stainless steel with G-phase precipitates collected on pixelated TVIPS detector
<p><strong>Summary</strong></p> <p>This is a 4D scanning transmission electron microscopy (4D STEM) dataset collected in near-parallel beam mode (NBED) from a sample of ion irradiated austenitic (FCC) stainless steel of the DIN 1.4970 specification, collected on a high quality pixelated detector inside a transmission electron microscope (TEM). The dataset is represented by a 4D array, comprising a 2D grid of scan points, with each scan point mapping to an electron diffraction spot pattern. From this kind of dataset it is possible to derive local crystal orientations and strains. The dataset is in the .hspy format, the native hdf5 format of the <a href="https://zenodo.org/record/5082777">HyperSpy</a> library.</p> <p>The main features in this dataset are:</p> <ul> <li>a single crystal of the matrix is sampled, close to a 110 zone axis</li> <li>inside the matrix, irradiation induced G-phase precipitates of 10-20 nm in size can be found which contribute weakly to some of the diffraction patterns. From these patterns it is possible to derive the orientation relationship of the precipitates with respect to the matrix.</li> <li>irradiation also resulted in the formation of faulted frank loops, which also show up in some diffraction patterns.</li> </ul> <p><strong>Material and sample preparation</strong></p> <p>The sample was prepared from DIN 1.4970 steel (composition by weight: 15% Ni, 15% Cr, 1.8% Mn, 1.2% Mo, 0.5% Ti, 0.5% Si, 0.1% C, Fe Bal.) with the intended application of nuclear fuel cladding material. The material was originally in the shape of thin walled tubes and cold worked to 24% (measured by cross sectional area reduction). The material was aged for 2 hours at 800 °C. It was then irradiated to 40 dpa surface damage as calculated using the SRIM program and the Kinchin and Pease model with displacement energy of 40 eV, using 4.5 MeV Fe<sup>2+</sup> ions with a flux of arround 9x10<sup>11</sup> ions.s<sup>-1</sup>.cm<sup>-2</sup>. The irradiation was performed at 600 °C. Full details on the material, irradiation conditions, and context can be found in:</p> <p>Cautaerts, N., Delville, R., Stergar, E., Pakarinen, J., Verwerft, M., Yang, Y., Hofer, C., Schnitzer, R., Lamm, S., Felfer, P., & Schryvers, D. (2020). The role of Ti and TiC nanoprecipitates in radiation resistant austenitic steel : A nanoscale study. <em>Acta Materialia</em>, <em>197</em>, 184–197. https://doi.org/10.1016/j.actamat.2020.07.022</p> <p>A TEM sample was prepared by regular focused ion beam (FIB) lift-out techniques in a Ga-ion FIB. Additional details on the dataset can be found in the paper and supplementary materials of</p> <p>Cautaerts, N., Rauch, E. F., Jeong, J., Dehm, G., & Liebscher, C. H. (2021). Investigation of the orientation relationship between nano-sized G-phase precipitates and austenite with scanning nano-beam electron diffraction using a pixelated detector. <em>Scripta Materialia</em>, <em>201</em>, 113930. https://doi.org/10.1016/j.scriptamat.2021.113930</p> <p><strong>Microscopy parameters and data collection</strong></p> <p>NBED was performed in a JEM-2200FS TEM (JEOL) operating at 200 kV. The microscope was operated in nanobeam diffraction mode with the smallest spot size (Spot 5). The probe diameter was ~ 1 nm with a semi-convergence angle of ~0.5 mrad. Data was collected on a TemCam-XF416 pixelated CMOS detector (TVIPS). The camera length as indicated in the operating software was 80 cm, and collected images were 1024 by 1024 in size (hardware binning of 4). The dataset comprises 260x200 scan points and pixel depth is 2 bytes (unsigned 16 bit integers).</p> <p><strong>Data processing</strong></p> <p>The raw data was collected in the .tvips format. The original dataset was about 50 GB in size and can be shared upon request to the author. This dataset was converted to the .hspy format using the <a href="https://zenodo.org/record/4288857">TVIPSconverter</a> tool. In the conversion, the images were binned by an additional factor of 4 to a final size of 256x256. A median filter was also applied to the data to remove pixel noise.</p> <p><strong>Data characteristics</strong></p> <p>Scan shape: 260 x 200 pixels</p> <p>Image shape: 256 x 256 pixels</p> <p>Pixel dtype: uint16</p> <p>Scan pixel size: about 1 nm, scan dimensions were never calibrated</p> <p>Image pixel size: 0.01261 Angstrom<sup>-1</sup> / pixel</p> <p>Note that scale factors are not stored in the dataset! The dataset can be read with HyperSpy using the load function (please see the HyperSpy documentation) and the pixel scale can be set through the axes manager. It is highly recommended to have a working installation of <a href="https://zenodo.org/record/5075520">Pyxem</a> as well to process the data.</p> <p><strong>Additional notes</strong></p> <p>Data was collected with the TVIPS scan generator which can be quite buggy. The scan lines show "jitters" due to the unstable snake-scan pattern, hysteresis and instability.</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>
Femtosecond electron diffraction data of CsPbBr3 nanocrystals
<p>Femtosecond electron diffraction data of CsPbBr3 nanocrystals, acquired at the Fritz Haber Institute in Berlin. All measurements are performed at room temperature.</p>
Raw Data: Gold Coated ZnO Microstructures by Bragg Coherent X-Ray Diffraction Imaging
<p>Two sets of raw data from gold coated ZnO microstructure (rod) investigated by Bragg coherent X-ray diffraction imaging used in publication: "Visualizing Intrinsic 3D-Strain Distribution in Gold Coated ZnO Microstructures by Bragg Coherent X-Ray Diffraction Imaging and Transmission Electron Microscopy with Respect to Piezotronic Applications" (<a href="https://doi.org/10.1002/aelm.202100546">https://doi.org/10.1002/aelm.202100546</a>)</p> <p>Included is data from two different spatial positions along the c-axis of the ZnO rod. Futher on called position 1 (P1) and position 2 (P2). For each position there is a .nxs file of a rocking scan around the {10-10} Bragg reflection, collected by a 2D detector and other recorded values, e.g. motor positions, counter values. </p>
Background optimization of powder electron diffraction to implement e-PDF technique and study the local structure of iron oxide nanocrystals
<p>The local structural characterization of iron oxide nanoparticles is explored using a total scattering analysis method known as Pair Distribution Function (PDF) (also known as Reduced Density Function) profiles derived from background corrected powder electron diffraction patterns. Due to the strong coulombic interaction between the electron beam and the sample, electron diffraction generally leads to multiple scattering, causing redistribution of intensities towards higher scattering angles and an increased background in the diffraction profile. In addition to this, the electron-specimen interaction gives rise to an undesirable inelastic scattering signal that contributes primarily to the background. The present work demonstrates the efficacy of a pre-treatment of the underlying complex background function, which is a combination of both incoherent multiple and inelastic scatterings that cannot be identical for different electron beam energies. Therefore, two different background subtraction approaches are proposed for the electron diffraction patterns acquired at 80 kV and 300 kV beam energies. From the least square refinement (small-box modelling), both approaches are found to be very promising, leading to a successful implementation of the e-PDF technique to study the local structure of the considered nanomaterial.</p>
Exposure fusion applied to enable wider-angle transmission Kikuchi diffraction with direct electron detectors
<p>Raw dataset for "<strong>Exposure fusion applied to enable wider-angle transmission Kikuchi diffraction with direct electron detectors</strong>" by T.Zhang, T.B.Britton.</p> <ul> <li>ArXiv: https://doi.org/10.48550/arXiv.2306.14167</li> </ul> <p>An excel file with metadata of the patterns is included. </p> <p> </p> <p>Details will be updated after acceptance.</p> <p>Processing with the proposed methodology in the paper above requires the AstroEBSD toolbox in MATLAB. This is available on GitHub at https://zenodo.org/record/8078806</p>
Diffraction data underpinning the structure of StayGold determined by X-ray crystallography (PDB code 8BXT)
<p>Raw diffraction data underpinning the crystal structure of StayGold fluorescent protein.</p> <p>This is the raw data underpinning PDB entry 8BXT.</p>
Raw diffraction images of the first bromodomain of human BRD4 in complex with (+)-JD1
<p>Raw diffraction images of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor. The final structure is deposited in the Protein Data Bank under accession code <a href="http://www.rcsb.org/structure/6SE4">6SE4</a>.</p> <p>The structure is part of the following publication:</p> <p>Hassell-Hart, S., Runcie, A., Krojer, T., Doyle, J., Lineham, E., Ocasio, C.A., Neto, B.A.D., Fedorov, O., Marsh, G., Maple, H., et al. (2019). Synthesis and Biological Investigation of (+)-JD1, an Organometallic BET Bromodomain Inhibitor. Organometallics. doi: 10.1021/acs.organomet.9b00750.</p> <p> </p> <p>Additional information:</p> <p>dataset: BRD4A-JD1_i03<br> beamline: Diamond Light Source I03<br> visit: mx19301-7<br> date: 25-11-2018<br> Flux: 2.03e+11<br> Ω Start: 0.0°<br> Ω Osc: 0.15°<br> Ω Overlap: 0°<br> No. Images: 1200<br> Resolution: 1.50Å<br> Wavelength: 0.9762Å<br> Exposure: 0.030s<br> Transmission: 100.00%<br> Beamsize: 80x20μm</p> <p>datasets: BRD4A-JD1_i04<br> beamline: Diamond Light Source I04<br> visit: mx19301-9<br> date: 08-12-2018<br> Flux: 6.62e+11<br> Ω Start: 0.0°<br> Ω Osc: 0.50°<br> Ω Overlap: 0°<br> No. Images: 720<br> Resolution: 2.30Å<br> Wavelength: 1.7384Å<br> Exposure: 0.050s<br> Transmission: 100.00%<br> Beamsize: 32x20μm</p> <p>Additionally, a cif file containing refinement restraints and a png file for the ligand JD1 is included.</p>
Dataset and Simulation Files for article "Bright and Vivid Diffractive-Plasmonic Reflective Filters for Color Generation"
<p>This work was supported by Ministério da Ciência Tecnologia, Inovações e Comunicações, Coordenação de Aperfeiçoamento de Pessoal de Nível Superior, Brasil, Finance, Code 001, National Counsel of Technological and Scientific Development, and São Paulo Research Foundation (Fapesp) through grants 2018/15580-6, 2018/15577-5, 2016/18308-0, 2012/ 17610-3, and 2012/17765-7. Part of the results presented in this work were obtained through Project 4716-11, funded by Samsung Eletrônica da Amazônia Ltda., under the Brazilian Informatics Law 8.248/91. The authors thank the Center for Semiconductor Components and Nanotechnologies for the nanofabrication infrastructure.</p>
IODP Expedition 361 X-ray diffraction (XRD)
<p>X-ray diffraction (XRD) is used to identify minerals and their proportions in sediment or hard rock sample powders on a Bruker AXS D4 Endeavor X-ray diffractometer. Results are returned as diffractograms in a viewable format (either PDF or PNG).</p>
Raw diffraction images of endothelin ETB receptor in complex with sarafotoxin S6b
<p>Diffraction images of endothelin ET<sub>B</sub> receptor in complex with sarafotoxin S6b (PDB code: <a href="https://www.rcsb.org/structure/6LRY">6LRY</a>).</p> <p>4 datasets were collected with helical method (60-120°/crystal), and 28 small-wedge (10°/crystal) datasets were collected manually. The diffraction images were collected from loop-harvested microcrystals using an <a href="https://github.com/keitaroyam/yamtbx/blob/master/doc/eiger-en.md">EIGER</a> X 9M detector at a wavelength of 1 Å on BL32XU, SPring-8. 16 datasets were merged at 3.0 Å resolution in the published result (<a href="https://doi.org/10.1016/j.bbrc.2019.12.091">Izume et al. BBRC 2020</a>) using XDS with <a href="https://github.com/keitaroyam/yamtbx/blob/master/doc/kamo-en.md">KAMO</a> pipeline.</p> <p>NOTE</p> <ul> <li>Most frames have (relatively weak) lipid rings.</li> </ul>
Raw diffraction images of Drosophila Piwi
<p>Crystal structure of Drosophila Piwi (PDB code: <a href="https://www.rcsb.org/structure/6KR6">6KR6</a>).</p> <p>28 mercury-bound data and 4 native data were included (see file_list.txt for details). Each dataset consists of 180° (except two 90° datasets) from single crystal and was collected using <a href="https://github.com/keitaroyam/yamtbx/blob/master/doc/eiger-en.md">EIGER</a> X 9M detector at a wavelength of 1 Å with helical data collection scheme using 15×10 μm beam on BL32XU, SPring-8. </p> <p>All diffraction images were processed using DIALS 1.10.2 through <a href="https://github.com/keitaroyam/yamtbx/blob/master/doc/kamo-en.md">KAMO</a> pipeline, and merged using XSCALE from XDS package with kamo.multi_merge. The crystals belong to space group P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> with a=62.1, b=115.6, c=119.9 Å. Finally 23 mercury-bound datasets were merged at 2.9 Å resolution in the published result (<a href="https://doi.org/10.1038/s41467-020-14687-1">Yamaguchi et al. Nature Communications, 2020</a>). Merging improved resolution and electron density of PAZ domain that was difficult to interpret with a single dataset.</p>
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Allen Brain Atlas
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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.
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