TY - GEN A1 - Smales, Glen Jacob A1 - Sprachmann, J. T1 - Datasets of Antiaromatic COFs associated with the publication "Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes" N2 - X-ray scattering and sorption data associated with the publication "Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes". X-ray scattering data is provided for COF and POP materials, including data from stability tests, as three-column ascii files with columns q (nm-1), I (m-1) and uncertainty on I, as well as being provided in 2θ. KW - X-ray scattering KW - SAXS KW - Covalent Organic Frameworks KW - Antiaromaticity KW - MOUSE PY - 2023 U6 - https://doi.org/10.5281/zenodo.7509377 PB - Zenodo CY - Geneva AN - OPUS4-56868 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Hahn, Marc Benjamin A1 - Hallier, Dorothea C. A1 - Seitz, H. T1 - X-ray scattering datasets and simulations associated with the publication "Bio-SAXS of single-stranded DNA-binding proteins: Radiation protection by the compatible solute ectoine" N2 - This dataset contains the processed and analysed small-angle X-ray scattering data associated with all samples from the publications "Bio-SAXS of Single-Stranded DNA-Binding Proteins: Radiation Protection by the Compatible Solute Ectoine" (https://doi.org/10.1039/D2CP05053F). Files associated with McSAS3 analyses are included, alongside the relevant SAXS data, with datasets labelled in accordance to the protein (G5P), its concentration (1, 2 or 4 mg/mL), and if Ectoine is present (Ect) or absent (Pure). PEPSIsaxs simulations of the GVP monomer (PDB structure: 1GV5 ) and dimer are also included. TOPAS-bioSAXS-dosimetry extension for TOPAS-nBio based particle scattering simulations can be obtained from https://github.com/MarcBHahn/TOPAS-bioSAXS-dosimetry which is further described in https://doi.org/10.26272/opus4-55751. This work was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under grant number 442240902 (HA 8528/2-1 and SE 2999/2-1). We acknowledge Diamond Light Source for time on Beamline B21 under Proposal SM29806. This work has been supported by iNEXT-Discovery, grant number 871037, funded by the Horizon 2020 program of the European Commission. KW - SAXS KW - Radiation protection KW - Microdosimetry KW - G5P KW - Ectoine KW - DNA-Binding protein PY - 2023 U6 - https://doi.org/10.5281/zenodo.7515394 PB - Zenodo CY - Geneva AN - OPUS4-56811 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard T1 - The SPONGE v.1.0.0: Modeling scattering of shapes by STL input, with absolute intensities and size distribution. N2 - Simulates X-ray and Neutron scattering patterns from arbitrary shapes defined by STL files. Features: - Uses multithreading to compute a number of independent solutions, then uses the variance of the results to estimate an uncertainty on the output. - Can be launched from the command line using an excel sheet to define settings, or from a jupyter notebook. - Outputs scattering patterns in absolute units if the contrast is set. - A Gaussian size distribution is available, where the relative scaling of objects for each repetion can be varied. Recommended to be used with limited width (max. 10%) to avoid artefacts. - Writes results with settings to an archival HDF5 file. Application examples: This software has been used in several studies to date. For example, it has been used here to simulate a model scattering pattern for a cuboid shape, which was then fed forward into the McSAS3 analysis program for analyzing scattering patterns of polydisperse cuboids. A second use is here, where it was used for the modeling of flattened helices. In this paper, scattering pattern features could be matched with particular morphological changes in the structure. Lastly, this paper has an example where it was used to validate the analytical analysis model, and explore the realistic limits of application of the analytical model. KW - Software KW - Scattering pattern analysis KW - Scattering pattern simulation KW - X-ray KW - Neutron KW - Command-line interface KW - Scattering pattern KW - STL file input KW - Python KW - Arbitrary shapes PY - 2023 U6 - https://doi.org/10.6084/m9.figshare.21857130.v1 PB - Digital Science CY - Cambridge, MA, USA AN - OPUS4-56815 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard T1 - Technical Drawings for The MOUSE Modular Sample Holder: Capillary Flow-through Cell N2 - OpenSCAD, STL and technical drawings for the capillary flow-through cell designed primarily for use with The MOUSE instruments. This flow-through cell can be used in conjunction with: - Modular sample holder (10.5281/zenodo.7499416) - Solid sample rack/plate (10.5281/zenodo.7499424) - Laser-cut sample holder (10.5281/zenodo.7499437) KW - X-ray scattering KW - SAXS KW - Sample holder KW - MOUSE PY - 2023 U6 - https://doi.org/10.5281/zenodo.7499421 PB - Zenodo CY - Geneva AN - OPUS4-56776 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Röder, Bettina A1 - Smales, Glen Jacob T1 - High temperature in-vacuum flow-through sample holder (sandwich design version 1.1) N2 - Technical drawings and documents for building a compact, heated, vacuum compatible flow-through sample holder. This holder is in use at the BAM MOUSE instrument as well as at the I22 beamline at the Diamond Light Source (see references for instrument details). This holder has several features: - The holder can be used in vacuum environments as well as in atmosphere - It has two G 1/4" UNF fittings to attach HPLC tubing for (optionally) flowing a medium through the sample cell - There are two additional (unflowed) sample positions for backgrounds and calibrants, held at the same temperature - The low-mass design coupled with a 250W heating element can achieve heating rates of 1 degree C per second, when coupled (for example) with an Omron E5CC PID controller. - The sample holder insert can be made from various materials depending on the application. Sealing the sample from the vacuum can be achieved using kapton, teflon or Magic tape, depending on the temperature requirements. The inlet and outlet holes will need to be punctured with a needle to enable flow. - Large exit cones ensure a clear exit angle of at least 45 degrees two theta. - It has been tested with temperatures up to 400 degrees C. - Compression area has been raised and polished to ensure a good vacuum seal. KW - SAXS KW - X-ray scattering KW - Sample cell KW - Sample holder KW - Heated KW - Flow-through KW - Vacuum compatible KW - XRD KW - WAXS PY - 2023 U6 - https://doi.org/10.5281/zenodo.7501030 PB - Zenodo CY - Geneva AN - OPUS4-56777 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard T1 - Technical Drawings for The MOUSE Modular Sample Holder: Solid Sample Rack/Plate N2 - OpenSCAD, STL and technical drawings for the solid sample rack designed primarily for use with The MOUSE instruments. This solid sample rack can be used in conjunction with: - Laser-cut sample holder (10.5281/zenodo.7499437) - Modular sample holder (10.5281/zenodo.7499416) - Capillary flow-cell for liquid samples (10.5281/zenodo.7499421) KW - X-ray scattering KW - SAXS KW - Sample holder KW - MOUSE PY - 2023 U6 - https://doi.org/10.5281/zenodo.7499424 PB - Zenodo CY - Geneva AN - OPUS4-56778 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard T1 - Technical Drawings for The MOUSE Modular Sample Holder: Laser-cut Sample Holder N2 - PDF file for the laser-cut sample holder designed primarily for use with The MOUSE instruments. This sample holder can be used in conjunction with: - Solid sample rack/plate (10.5281/zenodo.7499424) - Modular sample holder (10.5281/zenodo.7499416) - Capillary flow-cell for liquid samples (10.5281/zenodo.7499421) KW - X-ray scattering KW - SAXS KW - Sample holder KW - MOUSE PY - 2023 U6 - https://doi.org/10.5281/zenodo.7499437 PB - Zenodo CY - Geneva AN - OPUS4-56779 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Fritzsche, S. A1 - Weimann, Christiane A1 - Pauw, Brian Richard A1 - Sturm, Heinz T1 - 2PP-TestArtifact N2 - This repository contains a test artifact (TA), also called test structure, designed for two-photon polymerization (also known as Direct Laser Writing (DLW) or Two/Multi-photon lithography (2PA/MPA)). Test artifacts can be used to compare structures, to check options used by the slicer, check the state of the 2PP machine itself or to get a construction guidelines for a certain combination of power, velocity and settings. The associated paper can be found here: https://dx.doi.org/10.1088/1361-6501/acc47a General ideas behind the test artifact: 1. optimized for 2PP-DLW 2. should be fast and easy to analyse with optical microscopy or 3. scanning electron microscopy without tilt. 3. short time to fabricate 4. include a reasonable amount of different features 5. bulk and small structures on the substrate KW - Reference structure KW - Calibration structure KW - Test structure KW - Laser writing KW - Two-photon polymerization KW - 3D printing KW - Additive manufacturing KW - Microprinting KW - Multi-photon light structuring PY - 2023 U6 - https://doi.org/10.6084/m9.figshare.22285204.v2 PB - Digital Science CY - Cambridge, MA, USA AN - OPUS4-57165 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Kuchenbecker, Petra A1 - Lindemann, Franziska T1 - SOP and reference data for determination of the Volume-specific Surface Area (VSSA) of a commercially available CeO2 nano powder N2 - Detailed SOP and reference data for the determination of the VSSA of a commercially available CeO2 nano powder: specific (BET-) Surface Area by gas adsorption (Ar and N2) skeletal (true solid state) density by gas pycnometry. Estimation of the particle size by VSSA screening method. KW - Nano powder KW - VSSA KW - Volume specific surface area KW - Screening method KW - Ceria KW - CeO2 PY - 2023 U6 - https://doi.org/10.5281/zenodo.10061235 PB - Zenodo CY - Geneva AN - OPUS4-58786 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schilling, Markus A1 - Marschall, Niklas A1 - Niebergall, Ute A1 - Böhning, Martin T1 - Dataset of comprehensive Full-notch creep tests (FNCT) of selected high-density polyethylene (PE-HD) materials N2 - The dataset provided in this repository comprises data obtained from a series of full-notch creep tests (FNCT) performed on selected high-density polyethylene (PE-HD) materials (for further details, see section 1 Materials in this document) in accordance with the corresponding standard ISO 16770. The FNCT is one of the mechanical testing procedures used to characterize polymer materials with respect to their environmental stress cracking (ESC) behavior. It is widely applied for PE-HD materials, that are predominantly used for pipe and container applications. It is based on the determination of the time to failure for a test specimen under constant mechanical load in a well-defined and temperature controlled liquid environment. The test device used here also allows for continuous monitoring of applied force, specimen elongation and temperature. KW - Polyethylene KW - Environmental Stress Cracking KW - Full-notch creep test KW - PE-HD KW - Crack growth PY - 2023 U6 - https://doi.org/10.5281/zenodo.10143351 PB - Zenodo CY - Geneva AN - OPUS4-58835 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - Raw and processed X-ray scattering datasets for: "Entering a new dimension in powder processing for advanced ceramics shaping" N2 - This dataset is a complete set of raw, processed and analyzed data, associated with the manuscript mentioned in the title. All associated metadata and processing history has been added. Particle size distribution analyses using McSAS are included as well. The samples consisted of a 4.2 mass% dispersion of yttria-stabilized zirconia nanoparticles in a cross-linked matrix. The measurements show a good dispersion with minimal agglomeration. The wide-angle region shows diffraction information consistent with zirconia. KW - X-ray scattering KW - Nanocomposite KW - Ceramic microprinting KW - Yttria-stabilized zirconia KW - SAXS KW - Nanomaterials KW - Two-photon polymerization KW - Transparency KW - Mechanical testing PY - 2023 U6 - https://doi.org/10.5281/zenodo.7498647 PB - Zenodo CY - Geneva AN - OPUS4-56766 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard A1 - Kolmangadi, Mohamed Aejaz T1 - X-ray scattering datasets associated with the publication "Molecular Dynamics of Janus Polynorbornenes: Glass Transitions and Nanophase Separation" N2 - X-ray scattering datasets for samples described in the 2020 publication "Molecular Dynamics of Janus Polynorbornenes: Glass Transitions and Nanophase Separation". This dataset includes both raw and processed X-ray scattering data for samples PTCHSiO-Pr, Bu, Hx, Oc and De, alongside background measurements files (BKG). This data was collected using the MOUSE project (instrument and methodology). KW - X-ray scattering KW - SAXS KW - MOUSE KW - Alkyls KW - Polymers PY - 2023 U6 - https://doi.org/10.5281/zenodo.7614835 PB - Zenodo CY - Geneva AN - OPUS4-56971 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard A1 - Kolmangadi, Mohamed Aejaz T1 - X-ray scattering datasets associated with the publication "Molecular Mobility of Polynorbornenes with Trimethylsiloxysilyl side groups: Influence of the Polymerization Mechanism" N2 - X-ray scattering datasets for samples described in the 2022 publication "Molecular Mobility of Polynorbornenes with Trimethylsiloxysilyl side groups: Influence of the Polymerization Mechanism". This dataset includes both raw and processed X-ray scattering data for samples APTCN and MPTCN, alongside background measurements files (BKG). KW - X-ray scattering KW - SAXS KW - MOUSE KW - Membrane polymers KW - Microporous polymers PY - 2023 U6 - https://doi.org/10.5281/zenodo.7621204 PB - Zenodo CY - Geneva AN - OPUS4-56972 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard A1 - Kolmangadi, Mohamed Aejaz T1 - X-ray scattering datasets associated with the publication "Side chain length dependent dynamics and conductivity in self assembled ion channels" N2 - X-ray scattering datasets for samples described in the 2022 publication "Side chain length dependent dynamics and conductivity in self assembled ion channels". This dataset includes both raw and processed X-ray scattering data for samples ILC8, ILC10, ILC12, ILC14 and ILC16 alongside background measurement files (BKG). KW - X-ray scattering KW - SAXS KW - MOUSE KW - Columnar ionic liquid crystals KW - Liquid crystals PY - 2023 U6 - https://doi.org/10.5281/zenodo.7621358 PB - Zenodo CY - Geneva AN - OPUS4-56973 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterile citrated stabilized Au nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of Au nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Au Nanoparticles KW - NanoSolveIT PY - 2023 U6 - https://doi.org/10.5281/zenodo.7990250 PB - Zenodo CY - Geneva AN - OPUS4-57763 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterile Fe3O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterile Fe3O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Fe3O4 KW - Nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7990301 PB - Zenodo CY - Geneva AN - OPUS4-57764 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized AlOOH nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized AlOOH nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - AlOOH KW - Nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7966245 PB - Zenodo CY - Geneva AN - OPUS4-57757 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of Ce0.9Zr0.1O2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of Ce0.9Zr0.1O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Ce0.9Zr0.1O2 KW - Nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7986672 PB - Zenodo CY - Geneva AN - OPUS4-57758 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of Fe3O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of Fe3O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Fe3O4 KW - Nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7990085 PB - Zenodo CY - Geneva AN - OPUS4-57759 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of CeO2/Co3O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of CeO2/Co3O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Nanoparticles KW - CeO2/Co3O4 PY - 2023 U6 - https://doi.org/10.5281/zenodo.7989698 PB - Zenodo CY - Geneva AN - OPUS4-57760 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized TiO2 PVP nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized TiO2 PVP nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Nanoparticles KW - TiO2 PVP PY - 2023 U6 - https://doi.org/10.5281/zenodo.7966354 PB - Zenodo CY - Geneva AN - OPUS4-57761 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterile ZnO nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of ZnO nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - HAXPES KW - XPS KW - SEM KW - Nanoparticles KW - ZnO PY - 2023 U6 - https://doi.org/10.5281/zenodo.7990213 PB - Zenodo CY - Geneva AN - OPUS4-57762 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard T1 - McSAS3 N2 - McSAS3 is a refactored version of the original McSAS (see DOI 10.1107/S1600576715007347). This software fits scattering patterns to obtain size distributions without assumptions on the size distribution form. The refactored version has some neat features: - Multiprocessing is included, spread out over as many cores as number of repetitions! - Full state of the optimization is stored in an organized HDF5 state file. - Histogramming is separate from optimization and a result can be re-histogrammed as many times as desired. - SasModels allow a wide range of models to be used - If SasModels does not work (e.g. because of gcc compiler issues on Windows or Mac), an internal sphere model is supplied - Simulated data of the scattering of a special shape can also be used as a McSAS fitting model. Your models are infinite! - 2D fitting also works. KW - X-ray scattering KW - Polydispersity KW - Monte carlo KW - Scattering pattern analysis KW - Analysis approach KW - Neutron scattering KW - Automation KW - Command line PY - 2023 U6 - https://doi.org/10.6084/m9.figshare.21814128.v1 PB - Digital Science CY - Cambridge, MA, USA AN - OPUS4-56787 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - Small-angle Scattering Data Analysis Round Robin dataset: original for participants. N2 - These are four datasets that were made available to the participants of the Small-angle Scattering data analysis round robin. The intent was to find out how comparable results from different researchers are, who analyse exactly the same processed, corrected dataset. In this repository, there are: 1) a PDF document with more details for the study, 2) the datasets for people to try and fit 3) an Excel spreadsheet to document the results. Datasets 1 and 2 were modified from: Deumer, Jerome, & Gollwitzer, Christian. (2022). npSize_SAXS_data_PTB (Version 5) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.5886834 Datasets 3 and 4 were collected in-house on the MOUSE instrument. KW - Round robin KW - SAXS KW - Small angle scattering KW - SANS KW - X-ray KW - Neutron KW - Human factor KW - Data analysis KW - Data fitting KW - Human influence PY - 2023 U6 - https://doi.org/10.5281/zenodo.7506365 PB - Zenodo CY - Geneva AN - OPUS4-56799 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Kohlbrecher, J. A1 - Breßler, Ingo T1 - SASfit 0.94.12 N2 - Small-angle scattering is an increasingly common method for characterizing particle ensembles in a wide variety of sample types and for diverse areas of application. SASfit has been one of the most comprehensive and flexible curve-fitting programs for decades, with many specialized tools for various fields. KW - Small-angle scattering KW - SAXS KW - SANS KW - Scattering pattern analysis PY - 2023 UR - https://doi.org/10.5281/zenodo.7530357 U6 - https://doi.org/10.5281/zenodo.7530356 PB - Zenodo CY - Geneva AN - OPUS4-57913 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Radnik, Jörg A1 - Chemello, Giovanni A1 - Knigge, Xenia A1 - Al-Sabbgh, Dominik A1 - Hodoroaba, Vasile-Dan T1 - XPS, HAXPES, XRD and SEM datasets of functionalized graphene nanoplateletes N2 - The datasets from (Hard Energy) X-ray photoelectron spectroscopy, X-ray diffraction and Scanning Electron Microsopy are related to the publication G. Chemello, X. Knigge, D. Ciornii, B.P. Reed, A.J. Pollard, C.A. Clifford, T. Howe, N. Vyas, V.-D. Hodoroaba, J. Radnik "Influence of the morphology on the functionalization of graphene nanoplatelets analyzed by comparative photoelectron spectroscopy with soft and hard X-rays" Advanced Materials Interfaces (2023), DOI: 10.1002/admi.202300116. KW - Graphene related 2D materials KW - X-ray photoelectron spectroscopy KW - Hard-energy X-ray photoelectron spectroscopy KW - Scanning electron microscopy KW - Powder X-ray diffraction PY - 2023 U6 - https://doi.org/10.5281/zenodo.7956497 PB - Zenodo CY - Geneva AN - OPUS4-57898 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine T1 - Handling of orbital-resolved "ICOHPLIST.lobster" files from the software Lobster in pymatgen N2 - Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. This open-source software package powers the Materials Project. In this particular contribution, the handling of obital-resolved "ICOHPLIST.lobster" files from Lobster was implemented in the software package (github handle: @JaGeo). KW - Bonding analysis KW - Density functional theory PY - 2023 UR - https://github.com/materialsproject/pymatgen/pull/2993 PB - Zenodo CY - Geneva AN - OPUS4-57569 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine T1 - JaGeo/Advanced_Jobflow_Tutorial: v.0.1.0 N2 - This tutorial is aimed at developers who would like to develop workflows with Jobflow. This could include contributions to atomate2 and quacc. Jobflow workflows can also be executed with Fireworks on Supercomputers. This tutorial includes information on how to write a job for jobflows, how to connect jobs to a workflow including dynamic features and how to store job results in databases. The structure of the workflow is inspired by workflows that have been developed for atomate2 and quacc. This tutorial is also connected to google collab so that you can execute the code via their services. Please access the tutorial here: https://jageo.github.io/Advanced_Jobflow_Tutorial/intro.html KW - Automation KW - Computational Materials Science PY - 2023 UR - https://jageo.github.io/Advanced_Jobflow_Tutorial/intro.html U6 - https://doi.org/10.5281/zenodo.8004401 PB - Zenodo CY - Geneva AN - OPUS4-57588 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Sommerfeld, Thomas A1 - Koch, Matthias A1 - Mauch, Tatjana A1 - Jung, Christian A1 - Riedel, Juliane A1 - Lisec, Jan T1 - CRM BAM-A001 eCerto data file N2 - Data file (RData) containing measurement data recorded during the production process of the Certified Reference Material BAM-A001 containing Polycyclic Aromatic Hydrocarbons (PAH) in olive oil. The data can be most conveniently openend using the Shiny-App eCerto which is accessible at https://www.bam.de/eCerto. KW - Certified reference material KW - Mass spectrometry KW - Olive oil KW - Aromatic hydrocarbons KW - Reference data PY - 2023 UR - https://doi.org/10.5281/zenodo.8380870 U6 - https://doi.org/10.5281/zenodo.8380869 PB - Zenodo CY - Geneva AN - OPUS4-58488 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized ZnO nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized ZnO nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - ZnO nanoparticles KW - NanoSolveIT PY - 2023 U6 - https://doi.org/10.5281/zenodo.7990301 PB - Zenodo CY - Geneva AN - OPUS4-57661 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Co1.5Fe1.5O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Co1.5Fe1.5O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Co1.5Fe1.5O4 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7940271 PB - Zenodo CY - Geneva AN - OPUS4-57662 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Co2.25Fe0.75O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Co2.25Fe0.75O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Co2.25Fe0.75O4 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7940538 PB - Zenodo CY - Geneva AN - OPUS4-57663 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Co0.75Fe2.25O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Co0.75Fe2.25O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Co0.75Fe2.25O4 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7940769 PB - Zenodo CY - Geneva AN - OPUS4-57664 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Fe2O3 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Fe2O3 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Fe2O3 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7941001 PB - Zenodo CY - Geneva AN - OPUS4-57665 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Co3O4 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Co3O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Co3O4 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7941248 PB - Zenodo CY - Geneva AN - OPUS4-57666 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized CeO2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized CeO2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - CeO2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7941461 PB - Zenodo CY - Geneva AN - OPUS4-57667 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized TiO2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized TiO2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - TiO2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7941566 PB - Zenodo CY - Geneva AN - OPUS4-57668 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized TiO2 D540 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized TiO2 D540 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - TiO2 D540 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7961317 PB - Zenodo CY - Geneva AN - OPUS4-57669 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Ce0.5Zr0.5O2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Ce0.5Zr0.5O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Ce0.5Zr0.5O2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7965445 PB - Zenodo CY - Geneva AN - OPUS4-57670 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized ZrO2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized ZrO2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - ZrO2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7965536 PB - Zenodo CY - Geneva AN - OPUS4-57671 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Ce0.1Zr0.9O2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Ce0.1Zr0.9O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Ce0.1Zr0.9O2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7965602 PB - Zenodo CY - Geneva AN - OPUS4-57672 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Ce0.75Zr0.25O2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Ce0.75Zr0.25O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Ce0.75Zr0.25O2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7966133 PB - Zenodo CY - Geneva AN - OPUS4-57673 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Knigge, Xenia A1 - Radnik, Jörg T1 - Physico-chemical characterization of sterilized Ce0.25Zr0.75O2 nanoparticles by XPS / HAXPES / SEM N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Ce0.25Zr0.75O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”. KW - XPS KW - HAXPES KW - SEM KW - NanoSolveIT KW - Ce0.25Zr0.75O2 nanoparticles PY - 2023 U6 - https://doi.org/10.5281/zenodo.7966165 PB - Zenodo CY - Geneva AN - OPUS4-57674 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Rehmer, Birgit A1 - Bayram, Faruk A1 - Ávila Calderon, Luis Alexander A1 - Mohr, Gunther A1 - Skrotzki, Birgit T1 - BAM reference data: Temperature-dependent Young's and shear modulus data for additively and conventionally manufactured variants of Ti-6Al-4V N2 - The elastic properties (Young's modulus, shear modulus) of titanium alloy Ti-6Al-4V were investigated between room temperature and 400 °C in an additively manufactured variant (laser-based directed energy deposition with powder as feedstock, DED-LB/M) and from a conventional process route (hot rolled bar). The moduli were determined using the dynamic resonance method. The data set includes information on processing parameters, heat treatments, microstructure, grain size, specimen dimensions and weight, Young’s and shear modulus as well as their measurement uncertainty. The dataset was generated in an accredited testing lab using calibrated measuring equipment. The calibrations meet the requirements of the test procedure and are metrologically traceable. The dataset was audited as BAM reference data. KW - Elastic modulus KW - Young's modulus KW - Shear modulus KW - Additive manufacturing KW - Ti-6Al-4V PY - 2023 U6 - https://doi.org/10.5281/zenodo.7813732 PB - Zenodo CY - Geneva AN - OPUS4-57286 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 8) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852823 PB - Zenodo CY - Geneva AN - OPUS4-57448 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Gebauer, D. A1 - Gutierrez, B. A1 - Marx, S. A1 - Maack, Stefan A1 - Küttenbaum, Stefan A1 - Pirskawetz, Stephan A1 - Breit, W. A1 - Mechtcherine, V. A1 - Grahl, K. A1 - Thiel, T. A1 - Schickert, M. A1 - Krüger, M. T1 - Interrelated data set from nondestructive and destructive material testing of concrete compressive strength specimens N2 - This data set contains three different data types obtained from concrete specimens. For each specimen, the rebound numbers, ultrasonic data (ultrasonic velocity, time of flight), and destructive concrete strength are given. Two kind of specimen geometries were tested: cubes and drilled cores. The files are labeled according to the specimen geometry as "cube" or "core" and the type of measurement data as "compressive_strength", "rn_R" and "rn_Q" for rebound numbers as well as "us" for ultrasonic data. The ultrasonic data were generated by six independent laboratories, the rebound numbers by five independent laboratories and the destructive tests by one laboratory. The designation of each specimen establishes the relationship between the different data types. KW - Non-destructive testing KW - Rebound number KW - Ultrasonic pulse velocity KW - Compressive concrete strength KW - Interlaboratory comparison PY - 2023 U6 - https://doi.org/10.7910/DVN/AFCITK PB - Harvard College CY - Cambridge, MA, USA AN - OPUS4-57499 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 1) N2 - This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. It consists of two kinds of json files. Smaller lightweight JSONS consists of summarized bonding information for each of the compounds. The files are named as per ID numbers in the materials project database. Here we provide also the larger computational data json files for 700 compounds. This files consists of all important LOBSTER computation output files data stored as dictionary. KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7794811 PB - Zenodo CY - Geneva AN - OPUS4-57439 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 2) N2 - This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. The files are named as per ID numbers in the materials project database. Here we provide the larger computational data JSON files for the rest of the 820 compounds. This file consists of all important LOBSTER computation output files data stored as a dictionary. KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7821727 PB - Zenodo CY - Geneva AN - OPUS4-57440 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 1) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) Refer to README.md file instructions to reproduce the data. KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852082 PB - Zenodo CY - Geneva AN - OPUS4-57441 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 2) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852107 PB - Zenodo CY - Geneva AN - OPUS4-57442 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 3) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852791 PB - Zenodo CY - Geneva AN - OPUS4-57443 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 4) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852798 PB - Zenodo CY - Geneva AN - OPUS4-57444 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 5) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852806 PB - Zenodo CY - Geneva AN - OPUS4-57445 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 6) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852808 PB - Zenodo CY - Geneva AN - OPUS4-57446 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash Ashok A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Phillip A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 7) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 U6 - https://doi.org/10.5281/zenodo.7852820 PB - Zenodo CY - Geneva AN - OPUS4-57447 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Riechers, Birte A1 - Maaß, Robert T1 - nanoindentation data associated with the publication "On the elastic microstructure of bulk metallic glasses" in Materials&Design 2023 N2 - This dataset consists of indentation data measured with a conospherical tip in a Hysitron-Bruker TI980 Nanoindenter on the surface of a <100> Silicon wafer and a polished cross-sectional cut of a Zr65Cu25Al10 bulk metallic glass. It is associated with the following publication: Birte Riechers, Catherine Ott, Saurabh Mohan Das, Christian H. Liebscher, Konrad Samwer, Peter M. Derlet and Robert Maass "On the elastic microstructure of bulk metallic glasses" Materials and Design xxx, (2023) 111929. https://doi.org/10.1016/j.matdes.2023.111929 All experimental information can be found in this paper and in the accompanying supplementary information. This electronic version of the data was published on the "Zenodo Data repository" found at http://zenodo.org/deposit in the community "Bundesanstalt fuer Materialforschung und -pruefung (BAM)". The authors have copyright to these data. You are welcome to use the data for further analysis, but are requested to cite the original publication whenever use is made of the data in publications, presentations, etc. Any questions regarding the data can be addressed to birte.riechers@bam.de who would also appreciate a note if you find the data useful. KW - Metallic glasses KW - Nanoindentation KW - Elastic microstructure PY - 2023 U6 - https://doi.org/10.5281/zenodo.7818224 PB - Zenodo CY - Geneva AN - OPUS4-57352 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Laskina, Sofya A1 - Naik, Aakash Ashok A1 - Smales, Glen Jacob A1 - George, Janine A1 - Breßler, Ingo A1 - Benner, Philipp T1 - Jupyter notebook and VASP calculation details accompanying the manuscript: "Ultima Ratio: Simulating wide-range X-ray scattering and diffraction" N2 - ## Summary: This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here: ## Paper abstract: We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity. The ``Ultima Ratio'' strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from $Q<0.01$\,$\mathrm{nm}^{-1}$ up to $Q\approx150$\,$\mathrm{nm}^{-1}$, with a resolution of 0.16\,\AA. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to $8000^3$ voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-$Q$ behaviour. The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder. While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts. KW - X-ray KW - Simulation KW - Scattering KW - MOUSE KW - Nanomaterials KW - XRD KW - SAXS KW - PDF KW - total scattering KW - 3D Fourier Transform KW - High Resolution KW - FFT PY - 2023 UR - https://doi.org/10.48550/arXiv.2303.13435 U6 - https://doi.org/10.5281/zenodo.7764044 PB - Zenodo CY - Geneva AN - OPUS4-57207 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - Electric Safety Interlock N2 - This interlock is designed to prevent electrical shock from high voltage (>60V) equipment. While the general safety interlock can be generically applied, this particular example employs an external vacuum-activated switch. It is for safeguarding human operations inside a vacuum sample chamber while the chamber doors are open. The circuit is closed (output is active) when a sufficient level of vacuum is reached, i.e. when all accessible openings are necessarily closed. The initial application is to interrupt power to a 220V, 250W heating cartridge (itself mounted inside a small sample holder with potentially exposed contacts) when the sample chamber is open. The external circuit can be modified to use different interlock mechanisms as needed. Note that the external interlock circuit is only a single circuit (with two signal lines) and thus is not protected against external shorts. To accomodate a range of safety interlocks, the 4-pin M12 connector is wired as follows: Pin 1 (Brown): +24V for power supply, max current 0.6A Pin 2 (White): Safety interlock system signal 1 (0 or 24V) Pin 3 (Blue) : Safety interlock system signal 2 (0 or 24V) Pin 4 (Black): 0V for power supply The safety is interlocked (output active) when both signal pins are set high (24V), with sufficient current to activate the two relays. Pin 1 and 4 can be used to power safety hardware (such as light curtains or proximity detectors) with 24VDC up to a current of 0.6A. A larger power supply can be installed when higher currents are needed, while staying within the current limits imposed by the wiring cross-section. KW - Electric Safety Interlock KW - MOUSE KW - 60-230V PY - 2023 U6 - https://doi.org/10.6084/m9.figshare.22265920.v1 PB - Digital Science CY - Cambridge, MA, USA AN - OPUS4-57138 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Fritzsche, Sven A1 - Pauw, Brian Richard A1 - Weimann, Christiane A1 - Sturm, Heinz T1 - Test artifact for fs-LDW N2 - Data to generate the given graphs in the publication as well as raw images of the shown images. KW - stl code KW - Images KW - Graphs KW - Data PY - 2023 U6 - https://doi.org/10.5281/zenodo.7671945 PB - Zenodo CY - Geneva AN - OPUS4-58096 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Maack, Stefan A1 - Küttenbaum, Stefan A1 - Bühling, Benjamin T1 - Low-frequency ultrasound data (pulse-echo technique) with shear horizontal and longitudinal waves on the step-shaped concrete specimen “Pk050” N2 - This dataset contains raw data acquired in ultrasound measurements on a reference specimen made of concrete at Bundesanstalt für Materialforschung und -prüfung (BAM), Berlin (Germany). The internal specimen identifier is “Pk050”. The measurements were conducted using the pulse-echo method. The upper surface of the specimen was defined as measuring area. The aim of the measurements is to determine the geometrical dimensions (thickness) of the specimen “Pk050”. In addition to this, a dataset of a second specimen with identifier “Pk266” has been acquired. Pk266 has the same geometrical dimensions and concrete recipe as Pk050, but contains tendons [Reference: https://doi.org/10.7910/DVN/NUU0WZ]. KW - Ultrasound KW - Pulse echo method KW - Synthetic Aperture Focusing Technique KW - Validation KW - Elastic wave PY - 2023 U6 - https://doi.org/10.7910/DVN/9EID5D PB - Harvard College CY - Cambridge, MA, USA AN - OPUS4-57231 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Gebauer, D. A1 - Beltrán Gutierrez, R. A1 - Marx, S. A1 - Maack, Stefan A1 - Küttenbaum, Stefan A1 - Pirskawetz, Stephan A1 - Breit, W. A1 - Mechtcherine, V. A1 - Grahl, K. A1 - Thiel, T. A1 - Schickert, M. A1 - Krüger, M. T1 - Interrelated Data Set from Nondestructive and Destructive Material Testing of Concrete Compressive Strength Specimens N2 - "This data set contains three different data types obtained from concrete specimens. For each specimen, the rebound numbers, ultrasonic data (ultrasonic velocity, time of flight), and destructive concrete strength are given. Two kind of specimen geometries were tested: cubes and drilled cores. The files are labeled according to the specimen geometry as "cube" or "core" and the type of measurement data as "compressive_strength", "rn_R" and "rn_Q" for rebound numbers as well as "us" for ultrasonic data. The ultrasonic data were generated by six independent laboratories, the rebound numbers by five independent laboratories and the destructive tests by one laboratory. The designation of each specimen establishes the relationship between the different data types." KW - Compressive Concrete Strength KW - Rebound Hammer KW - Ultrasonic Pulse Velocity PY - 2023 U6 - https://doi.org/10.7910/DVN/AFCITK PB - Harvard College CY - Cambridge, MA, USA AN - OPUS4-57223 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Kazlagic, Anera A1 - Rosner, M. A1 - Cipriani, A. A1 - Frick, D. A. A1 - Glodny, J. A1 - Hoffmann, E. J. A1 - Hora, J. M. A1 - Irrgeher, J. A1 - Lugli, F. A1 - Magna, T. A1 - Meisel, T. C. A1 - Meixner, A. A1 - Possolo, A. A1 - Pramann, A. A1 - Pribil, M. J. A1 - Prohaska, T. A1 - Retzmann, A. A1 - Rienitz, O. A1 - Rutherford, D. A1 - Paula-Santos, G. M. A1 - Tatzel, M. A1 - Widhalm, S. A1 - Willbold, M. A1 - Zuliani, T. A1 - Vogl, Jochen T1 - Data of the characterisation of conventional 87Sr/86Sr isotope ratios in cement, limestone and slate reference materials based on an interlaboratory comparison study N2 - This dataset represents the electronic supplementary material (ESM) of the publication entitled "Characterisation of conventional 87Sr/86Sr isotope ratios in cement, limestone and slate reference materials based on an interlaboratory comparison study", which is published in Geostandards and Geoanalytical Research under the DOI: 10.1111/GGR.12517. It consists of four files. 'ESM_Data.xlsx' contains all reported data of the participants, a description of the applied analytical procedures, basic calculations, the consensus values, and part of the uncertainty assessment. 'ESM_Figure-S1' displays a schematic on how measurements, sequences and replicates are treated for the uncertainty calculation carried out by PTB. 'ESM_Technical-protocol.pdf' is the technical protocol of the interlaboratory comparison, which has been provided to all participants together with the samples and which contains bedside others the definition of the measurand and guidelines for data assessment and calculations. 'ESM_Reporting-template.xlsx' is the Excel template which has been submitted to all participants for reporting their results within the interlaboratory comparison. Excel files with names of the the structure 'GeoReM_Material_Sr8786_Date.xlsx' represent the Rcon(87Sr/86Sr) data for a specific reference material downloaded from GeoReM at the specified date, e.g. 'GeoReM_IAPSO_Sr8786_20221115.xlsx' contains all Rcon(87Sr/86Sr) data for the IAPSO seawater standard listed in GeoReM until 15 November 2022. KW - Reference data KW - Strontium isotope ratio KW - Interlaboratory comparison KW - Reference material KW - Cement KW - Geological material KW - Value assignment KW - Measurement uncertainty KW - Conventional method PY - 2023 UR - https://doi.org/10.5281/zenodo.7804445 U6 - https://doi.org/10.5281/zenodo.7804444 PB - Zenodo CY - Geneva AN - OPUS4-57809 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Maack, Stefan A1 - Küttenbaum, Stefan A1 - Bühling, Benjamin T1 - Low-frequency ultrasound data (pulse-echo technique) with shear horizontal and longitudinal waves on the step-shaped concrete specimen “Pk266” with tendons N2 - This dataset contains raw data acquired in ultrasound measurements on a reference specimen made of concrete at Bundesanstalt für Materialforschung und -prüfung (BAM), Berlin (Germany). The internal specimen identifier is “Pk266”. The measurements were conducted using the pulse-echo method. The upper surface of the specimen was defined as measuring area. The aim of the measurements is to determine both the geometrical dimensions (thickness) and the position of tendons to the measuring area. In addition to this, a second dataset of a second specimen with identifier is existing named “Pk050” has been acquired. Pk050 has the same geometrical dimensions and concrete recipe as Pk266 recipe but does not contain tendons [Reference: https://doi.org/10.7910/DVN/9EID5D]. KW - Ultrasound KW - Pulse echo method KW - Synthetic Aperture Focusing Technique KW - Validation KW - Elastic wave PY - 2023 U6 - https://doi.org/10.7910/DVN/NUU0WZ PB - Harvard College CY - Cambridge, MA, USA AN - OPUS4-57232 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - von Hartrott, Philipp A1 - Skrotzki, Birgit T1 - Room temperature and elevated temperature tensile test and elastic properties data of Al-alloy EN AW-2618A after different aging times and temperatures N2 - The dataset contains two types of data: elastic properties (Young's and shear modulus, Poisson's ratio) between room temperature and 250 °C and a set of tensile tests at different aging times, aging temperatures, and test temperatures. KW - Aluminium alloy KW - Young's modulus KW - Shear modulus KW - Aging KW - Tensile test KW - Strength PY - 2023 UR - https://doi.org/10.5281/zenodo.10377164 U6 - https://doi.org/10.5281/zenodo.10377163 PB - Zenodo CY - Geneva AN - OPUS4-59161 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schilling, Markus A1 - Bayerlein, Bernd A1 - Birkholz, H. A1 - Fliegener, S. A1 - Grundmann, J. A1 - Hanke, T. A1 - von Hartrott, P. A1 - Waitelonis, J. T1 - PMD Core Ontology (PMDco) N2 - The PMD Core Ontology (PMDco) is a comprehensive framework for representing knowledge that encompasses fundamental concepts from the domains of materials science and engineering (MSE). The PMDco has been designed as a mid-level ontology to establish a connection between specific MSE application ontologies and the domain neutral concepts found in established top-level ontologies. The primary goal of the PMDco is to promote interoperability between diverse domains. PMDco's class structure is both understandable and extensible, making it an efficient tool for organizing MSE knowledge. It serves as a semantic intermediate layer that unifies MSE knowledge representations, enabling data and metadata to be systematically integrated on key terms within the MSE domain. With PMDco, it is possible to seamlessly trace data generation. The design of PMDco is based on the W3C Provenance Ontology (PROV-O), which provides a standard framework for capturing the generation, derivation, and attribution of resources. By building on this foundation, PMDco facilitates the integration of data from various sources and the creation of complex workflows. In summary, PMDco is a valuable tool for researchers and practitioners in the MSE domains. It provides a common language for representing and sharing knowledge, allowing for efficient collaboration and promoting interoperability between diverse domains. Its design allows for the systematic integration of data and metadata, enabling seamless traceability of data generation. Overall, PMDco is a crucial step towards a unified and comprehensive understanding of the MSE domain. PMDco at GitHub: https://github.com/materialdigital/core-ontology KW - Ontology KW - Semantic Web technologies KW - Digitalization KW - Data Interoperability KW - PMD Core Ontology PY - 2023 UR - https://github.com/materialdigital/core-ontology/blob/f2bd420348b276583fad6fa0fb4225f17b893c78/pmd_core.ttl PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-59352 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob A1 - Rosalie, Julian T1 - Small-angle Scattering Data Analysis Round Robin: anonymized results, figures and Jupyter notebook N2 - The intent of this round robin was to find out how comparable results from different researchers are, who analyse exactly the same processed, corrected dataset. This zip file contains the anonymized results and the jupyter notebook used to do the data processing, analysis and visualisation. Additionally, TEM images of the samples are included KW - Round Robin KW - Small-angle Scattering KW - Data analysis PY - 2023 U6 - https://doi.org/10.5281/zenodo.7509710 PB - Zenodo CY - Geneva AN - OPUS4-56803 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Prinz, Carsten A1 - Zimathies, Annett A1 - Emmerling, Franziska T1 - Experimantal raw data sets associated with certified reference material BAM-P116 (titanium dioxide) for comparison of nitrogen and argon sorption, available in the universal adsorption information format (AIF) N2 - These data sets serve as models for calculating the specific surface area (BET method) using gas sorption in accordance with ISO 9277. The present measurements were carried out with nitrogen at 77 Kelvin and argon at 87 Kelvin. It is recommended to use the following requirements for the molecular cross-sectional area: Nitrogen: 0.1620 nm² Argon: 0.1420 nm² Titanium dioxides certified with nitrogen sorption and additionally measured with argon for research purposes were used as sample material. The resulting data sets are intended to serve as comparative data for own measurements and show the differences in sorption behaviour and evaluations between nitrogen and argon. These data are stored in the universal AIF format (adsorption information file), which allows flexible use of the data. KW - Physisorption KW - Surface area KW - AIF KW - Argon KW - Nitrogen PY - 2023 U6 - https://doi.org/10.5281/zenodo.10199628 PB - Zenodo CY - Geneva AN - OPUS4-59102 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Robens-Radermacher, Annika A1 - Strobl, Dominic T1 - PGDrome N2 - A FEniCS based python module of the Proper Generalized Decomposition (PGD) method. KW - Reduced Order Model KW - Proper Generalized Decomposition KW - Fenics PY - 2023 U6 - https://doi.org/10.5281/zenodo.10075334 PB - Zenodo CY - Geneva AN - OPUS4-59134 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Beygi Nasrabadi, Hossein A1 - Skrotzki, Birgit A1 - Hanke, Thomas A1 - Eisenbart, Miriam T1 - Mechanical testing ontology N2 - The materials mechanical testing ontology (MTO) was developed by collecting the mechanical testing vocabulary from ISO 23718 standard, as well as the standardized testing processes described for various mechanical testing of materials like tensile testing, Brinell hardness test, Vickers hardness test, stress relaxation test, and fatigue testing. Confirming the ISO/IEC 21838-2 standard, MTO utilizes the Basic Formal Ontology (BFO), Common Core Ontology (CCO), Industrial Ontologies Foundry (IOF), Quantities, Units, Dimensions, and data Types ontologies (QUDT), and Material Science and Engineering Ontology (MSEO) as the upper-level ontologies. KW - Ontology KW - Mechanical testing KW - FAIR data PY - 2023 UR - http://industryportal.enit.fr/ontologies/MTO PB - National Center for Biomedical Ontology CY - Stanford AN - OPUS4-58271 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schilling, Markus T1 - Tensile Test Ontology (TTO) N2 - This is the stable version 2.0.1 of the PMD ontology module of the tensile test (Tensile Test Ontology - TTO) as developed on the basis of the 2019 standard ISO 6892-1: Metallic materials - Tensile Testing - Part 1: Method of test at room temperature. The TTO was developed in the frame of the PMD project. The TTO provides conceptualizations valid for the description of tensile test and corresponding data in accordance with the respective standard. By using TTO for storing tensile test data, all data will be well structured and based on a common vocabulary agreed on by an expert group (generation of FAIR data) which will lead to enhanced data interoperability. This comprises several data categories such as primary data, secondary data and metadata. Data will be human and machine readable. The usage of TTO facilitates data retrieval and downstream usage. Due to a close connection to the mid-level PMD core ontology (PMDco), the interoperability of tensile test data is enhanced and data querying in combination with other aspects and data within the broad field of material science and engineering (MSE) is facilitated. The TTO class structure forms a comprehensible and semantic layer for unified storage of data generated in a tensile test including the possibility to record data from analysis, re-evaluation and re-use. Furthermore, extensive metadata allows to assess data quality and reproduce experiments. Following the open world assumption, object properties are deliberately low restrictive and sparse. KW - Ontology KW - Tensile Test KW - Digitalization KW - Plattform MaterialDigital KW - Structured Data PY - 2023 UR - https://github.com/MarkusSchilling/application-ontologies/blob/479311832819af695a2c64fa8eb772f2da398061/tensile_test_ontology_TTO/pmd_tto.ttl UR - https://github.com/materialdigital/core-ontology/blob/59f5727b0437ceea5e3d9fcb8fcd0ac211e92cc3/pmd_tto.ttl PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-57935 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Strobl, Dominic A1 - Unger, Jörg F. A1 - Chady, G. A1 - Klawoon, Alexander A1 - Pittner, Andreas A1 - Rethmeier, Michael A1 - Robens-Radermacher, Annika T1 - Efficient bead-on-plate weld model for parameter estimation towards effective wire arc additive manufacturing simulation N2 - Despite the advances in hardware and software techniques, standard numerical methods fail in providing real-time simulations, especially for complex processes such as additive manufacturing applications. A real-time simulation enables process control through the combination of process monitoring and automated feedback, which increases the flexibil- ity and quality of a process. Typically, before producing a whole additive manufacturing structure, a simplified experiment in form of a bead-on- plate experiment is performed to get a first insight into the process and to set parameters suitably. In this work, a reduced order model for the transient thermal problem of the bead-on-plate weld simulation is devel- oped, allowing an efficient model calibration and control of the process. The proposed approach applies the proper generalized decomposition (PGD) method, a popular model order reduction technique, to decrease the computational effort of each model evaluation required multiple times in parameter estimation, control and optimization. The welding torch is modeled by a moving heat source, which leads to difficulties separating space and time, a key ingredient in PGD simulations. A novel approach for separating space and time is applied and extended to 3D problems allowing the derivation of an efficient separated representation of the tem- perature. The results are verified against a standard finite element model showing excellent agreement. The reduced order model is also leveraged in a Bayesian model parameter estimation setup, speeding up calibrations and ultimately leading to an optimized real-time simulation approach for welding experiment using synthetic as well as real measurement data. KW - Ermüdung PY - 2023 U6 - https://doi.org/10.5281/zenodo.7456813 PB - Zenodo CY - Geneva AN - OPUS4-59651 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Suarez Ocano, Patricia A1 - Agudo Jacome, Leonardo A1 - Lopez-Galilea, I. A1 - Darvishi Kamachali, Reza A1 - Fries, S. G. T1 - Data regarding the experimental findings compared with CALPHAD calculations of the AlMo0.5NbTa0.5TiZr refractory high entropy superalloy N2 - This contribution contains the raw data used to compare experimental results with thermodynamic calculations using the CALPHAD method, which is related to the research article “The AlMo0.5NbTa0.5TiZr refractory high entropy superalloy: experimental findings and comparison with calculations using the CALPHAD method” [1] , and therefore this article can be used as a basis for interpreting the data contained therein. The AlMo0.5NbTa0.5TiZr refractory superalloy was characterized in the cast and annealed condition (1400 °C for 24 h) in order to measure grain size and to identify and measure the size and area fraction of the phases present. The raw data of this article include X-ray diffraction (XRD) measurements, microstructural characterization by scanning and transmission electron microscopy (SEM and TEM), and elemental analysis by energy dispersive X-ray spectroscopy (EDX). XRD includes the determination of phases and the lattice parameters (A2, B2, and hexagonal structure). Microstructural analysis by scanning and transmission electron microscopy includes (1) identification of composition, size, and volume fraction of the present phases and (2) determination of grain size. Based on these experimental data, it is possible to identify similarities and discrepancies with the data calculated using the CALPHAD method for the alloy under study in Ref. [1] , which provides the basis for better and more efficient development of reliable databases. KW - Microstructural characterization KW - Refractory high entropy alloys KW - Scanning electron microscopy KW - Transmission electron microscopy PY - 2023 U6 - https://doi.org/10.17632/d742ccty5f.4 PB - Mendeley Data CY - Oxford, UK AN - OPUS4-56861 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Beygi Nasrabadi, Hossein A1 - Bauer, Felix A1 - Tikana, Ladji A1 - Uhlemann, Patrick A1 - Thärig, Steffen A1 - Rehmer, Birgit A1 - Skrotzki, Birgit T1 - KupferDigital mechanical testing datasets N2 - The KupferDigital project aims to develop digital methods, tools, and data space infrastructures for digitalizing the entire life cycle of copper materials. The mechanical testing process is one of the main chains of such life cycles which generates lots of important testing data about the mechanical properties of the materials and their related materials and testing metadata. To train the digitalization of the mechanical testing process, different kinds of copper alloys were provided for this project, and their mechanical properties were measured by typical methods like Brinell and Vickers hardness and tensile testing. The primary raw testing data as well as the secondary datasets of these tests are provided. The detailed materials specifications, the utilized mechanical testing methods, and provided datasets are described in the content file. The test data files of heterogeneous structures are processed by the KupferDigital digital tools to be converted to standardized machine-readable data files. KW - Copper alloys KW - Dataset KW - Tensile testing KW - Mechanical testing KW - Hardness test PY - 2023 U6 - https://doi.org/10.5281/zenodo.7670582 PB - Zenodo CY - Geneva AN - OPUS4-57038 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Rehmer, Birgit A1 - Bayram, Faruk A1 - Ávila Calderon, Luis Alexander A1 - Mohr, Gunther A1 - Skrotzki, Birgit T1 - BAM reference data: Temperature-dependent Young's and shear modulus data for additively and conventionally manufactured variants of Ni-based alloy Inconel IN718 N2 - The elastic properties (Young's modulus, shear modulus) of Ni-based alloy Inconel IN718 were investigated between room temperature and 800 °C in an additively manufactured variant (laser powder bed fusion, PBF‑LB/M) and from a conventional process route (hot rolled bar). The moduli were determined using the dynamic resonance method. The data set includes information on processing parameters, heat treatments, grain size, specimen dimensions and weight, Young’s and shear modulus as well as their measurement uncertainty. The dataset was generated in an accredited testing lab using calibrated measuring equipment. The calibrations meet the requirements of the test procedure and are metrologically traceable. The dataset was audited as BAM reference data. KW - Elastic modulus KW - Young's modulus KW - Shear modulus KW - Additive manufacturing KW - IN718 PY - 2023 U6 - https://doi.org/10.5281/zenodo.7813824 PB - Zenodo CY - Geneva AN - OPUS4-57287 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Rehmer, Birgit A1 - Bayram, Faruk A1 - Ávila Calderon, Luis Alexander A1 - Mohr, Gunther A1 - Skrotzki, Birgit T1 - BAM reference data: Temperature-dependent Young's and shear modulus data for additively and conventionally manufactured variants of austenitic stainless steel AISI 316L N2 - The elastic properties (Young's modulus, shear modulus) of austenitic stainless steel AISI 316L were investigated between room temperature and 900 °C in an additively manufactured variant (laser powder bed fusion, PBF‑LB/M) and from a conventional process route (hot rolled sheet). The moduli were determined using the dynamic resonance method. The data set includes information on processing parameters, heat treatments, grain size, specimen dimensions and weight, Young’s and shear modulus as well as their measurement uncertainty. The dataset was generated in an accredited testing lab using calibrated measuring equipment. The calibrations meet the requirements of the test procedure and are metrologically traceable. The dataset was audited as BAM reference data. KW - Elastic modulus KW - Young's modulus KW - Shear modulus KW - Additive manufacturing KW - AISI 316L PY - 2023 U6 - https://doi.org/10.5281/zenodo.7813835 PB - Zenodo CY - Geneva AN - OPUS4-57288 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Diercks, Philipp A1 - Gläser, D. A1 - Unger, Jörg F. A1 - Crusoe, M. R. A1 - Huber, S. T1 - BAMresearch/NFDI4IngScientificWorkflowRequirements: Initial version N2 - Software-driven scientific workflows are often characterized by a complex interplay of various pieces of software executed in a particular order. The output of a computational step may serve as input to a subsequent computation, which requires them to be processed sequentially with a proper mapping of outputs to inputs. Other computations are independent of each other and can be executed in parallel. Thus, one of the main tasks of a workflow tool is a proper and efficient scheduling of the individual processing steps. Each processing step, just as the workflow itself, typically processes some input and produces output data. Apart from changing the input data to operate on, processing steps can usually be configured by a set of parameters to change their behavior. Moreover, the behavior of a processing step is determined by its source code and/or executable binaries/packages that are called within it. Beyond this, the computation environment not only has a significant influence on its behavior, but is also crucial in order for the processing step to work at all. The environment includes the versions of the interpreters or compilers, as well as all third-party libraries and packages that contribute to the computations carried out in a processing step. KW - Zenodo KW - 7790634 PY - 2023 U6 - https://doi.org/10.5281/zenodo.7790633 PB - Zenodo CY - Geneva AN - OPUS4-59687 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Andrés Arcones, Daniel A1 - Diercks, Philipp A1 - Robens-Radermacher, Annika A1 - Rosenbusch, Sjard Mathis A1 - Tamsen, Erik A1 - Tyagi, Divyansh A1 - Unger, Jörg F. T1 - FenicsXConcrete N2 - FenicsXConcrete is a Python package for the simulation of mechanical problems. The general PDE solving software FEniCSx is extended with classes describing experimental setups, mechanical problems, thermo-mechanical problems, additive manufacturing and sensors. KW - FEM KW - Fenics KW - Concrete modelling PY - 2023 UR - https://github.com/BAMresearch/FenicsXConcrete U6 - https://doi.org/10.5281/zenodo.7780757 PB - Zenodo CY - Geneva AN - OPUS4-59121 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -