TY - GEN A1 - Fabry, Cagtay A1 - Hirthammer, Volker A1 - Scherer, Martin K. T1 - weldx - welding data exchange format N2 - Scientific welding data covers a wide range of physical domains and timescales and are measured using various different sensors. Complex and highly specialized experimental setups at different welding institutes complicate the exchange of welding research data further. The WelDX research project aims to foster the exchange of scientific data inside the welding community by developing and establishing a new open source file format suitable for the documentation of experimental welding data and upholding associated quality standards. In addition to fostering scientific collaboration inside the national and international welding community an associated advisory committee will be established to oversee the future development of the file format. The proposed file format will be developed with regard to current needs of the community regarding interoperability, data quality and performance and will be published under an appropriate open source license. By using the file format objectivity, comparability and reproducibility across different experimental setups can be improved. KW - Welding KW - Research data management KW - Open science KW - Open Data KW - WelDX PY - 2021 U6 - https://doi.org/10.5281/zenodo.6563282 PB - Zenodo CY - Geneva AN - OPUS4-55226 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Skrotzki, Birgit T1 - Brinell-Hardness (HBW 2.5/62.5) of Al-alloy EN AW-2618A after different aging times and temperatures N2 - The dataset contains data from Brinell hardness measurements of Al-alloy EN AW-2618A after aging for different times and temperatures. Aging was either load free or with applied tensile load (creep). KW - Aluminium alloy KW - EN AW-2618A KW - Brinell hardness KW - Aging KW - Creep PY - 2022 UR - https://doi.org/10.5281/zenodo.6787085 UR - https://doi.org/10.5281/zenodo.10396823 U6 - https://doi.org/10.5281/zenodo.6787084 PB - Zenodo CY - Geneva AN - OPUS4-55158 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine T1 - DFT-based Phonon-computations for "Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity" N2 - These are the harmonic phonon and Grüneisen parameter computations for the publication "Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity" (https://doi.org/10.1002/aenm.202200717). VASP and Phonopy outputs are included in this data set. KW - Thermal conductivity KW - Phonons PY - 2021 U6 - https://doi.org/10.5281/zenodo.5116360 PB - Zenodo CY - Geneva AN - OPUS4-55168 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine A1 - Petretto, G. A1 - Naik, Aakash Ashok A1 - Esters, M. A1 - Jackson, A. J. A1 - Nelson, R. A1 - Dronskowski, R. A1 - Rignanese, G.-M. A1 - Hautier, G. T1 - Automated bonding analysis with crystal orbital Hamilton populations (program code LobsterPy) N2 - This is the code for the program LobsterPy that can be used to automatically analyze and plot outputs of the program Lobster. KW - Automation KW - High-throughput computations KW - Bonding analysis PY - 2022 UR - https://doi.org/10.5281/zenodo.6320074 UR - https://doi.org/10.5281/zenodo.6415169 UR - https://doi.org/10.5281/zenodo.6415336 UR - https://doi.org/10.5281/zenodo.6581118 U6 - https://doi.org/10.5281/zenodo.6320073 PB - Zenodo CY - Geneva AN - OPUS4-55174 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine T1 - Raw data for "Automated bonding analysis with crystal orbital Hamilton populations" N2 - Raw data corresponding to the following paper: 10.1002/cplu.202200123. KW - Automation KW - High-throughput computations KW - Bonding analysis PY - 2022 UR - https://doi.org/10.5281/zenodo.6373369 U6 - https://doi.org/10.5281/zenodo.6373368 PB - Zenodo CY - Geneva AN - OPUS4-55175 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine A1 - Naik, Aakash Ashok A1 - Jackson, A. J. A1 - Baird, S. T1 - Scripts to reproduce "Automated bonding analysis with crystal orbital Hamilton populations" N2 - This repo allows to recreate our publication: https://doi.org/10.1002/cplu.202200123 In contrast to 0.2.2, we fixed an issue with absolute path. KW - Automation KW - High-throughput computations KW - Bonding analysis PY - 2022 UR - https://github.com/JaGeo/LobsterAutomation UR - https://doi.org/10.5281/zenodo.6421928 UR - https://doi.org/10.5281/zenodo.6595062 UR - https://doi.org/10.5281/zenodo.6599556 UR - https://doi.org/10.5281/zenodo.6674670 UR - https://doi.org/10.5281/zenodo.6704163 U6 - https://doi.org/10.5281/zenodo.6421927 PB - Zenodo CY - Geneva AN - OPUS4-55177 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Skrotzki, Birgit T1 - Radii of S-phase Al2CuMg in Al-alloy EN AW 2618A after different aging times at 190°C N2 - The dataset contains data from quantitative microstructural analysis of transmission electron microscopy (TEM) studies of the S-phase (Al2CuMg) radii in Al-alloy EN AW 2618A. The investigated material and the applied methods were described in detail in two publications. KW - Aluminium alloy KW - EN AW 2618A a KW - S-phase KW - Al2CuMg KW - Aging KW - Creep KW - Radii distribution KW - TEM PY - 2022 UR - https://doi.org/10.5281/zenodo.6659461 UR - https://doi.org/10.5281/zenodo.7625259 U6 - https://doi.org/10.5281/zenodo.6659460 PB - Zenodo CY - Geneva AN - OPUS4-55067 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - X-ray scattering Datasets of gold and silver nanoparticle composites, relating to the publication "Gold and silver dichroic nanocomposite in the quest for 3D printing the Lycurgus cup" N2 - Wide-range X-ray scattering datasets and analyses for all samples described in the 2020 publication "Gold and silver dichroic nanocomposite in the quest for 3D printing the Lycurgus cup". These datasets are composed by combining multiple small-angle x-ray scattering and wide-angle x-ray scattering curves into a single dataset. They have been analyzed using McSAS to extract polydispersities and volume fractions. They have been collected using the MOUSE project (instrument and methodology). KW - X-ray scattering KW - MOUSE KW - Saxs KW - Waxs KW - Analyses KW - Datasets PY - 2022 U6 - https://doi.org/10.5281/zenodo.7193859 PB - Zenodo CY - Geneva AN - OPUS4-55979 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Liehr, Sascha T1 - ANNforPAT - Artificial Neural Networks for Process Analytical Technology N2 - This code accompanies the paper "Artificial neural networks for quantitative online NMR spectroscopy" published in Analytical and Bioanalytical Chemistry (2020). KW - Artificial neural networks KW - Automation KW - Online NMR spectroscopy KW - Process industry KW - Real-time process monitoring PY - 2020 UR - https://github.com/BAMresearch/ANNforPAT PB - GitHub CY - San Francisco AN - OPUS4-54481 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Stawski, Tomasz A1 - Smales, Glen Jacob A1 - Scoppola, E. A1 - Jha, D. A1 - Morales, L. F. G. A1 - Moya, A. A1 - Wirth, R. A1 - Pauw, Brian Richard A1 - Emmerling, Franziska A1 - Van Driessche, A. E. S. T1 - Supplementary data set for "Seeds of imperfection rule the mesocrystalline disorder in natural anhydrite single crystals" N2 - In recent years, we have come to appreciate the astounding intricacy of the formation process of minerals from ions in aqueous solutions. In this context, a number of studies have revealed that nucleation in the calcium sulfate system is non-classical, involving the aggregation and reorganization of nanosized prenucleation particles. In a recent work we have shown that this particle-mediated nucleation pathway is actually imprinted in the resultant single micron-sized CaSO4 crystals. This property of CaSO4 minerals provides us with an unique opportunity to search for evidence of non-classical nucleation pathways in geological environments. In particular, we focused on the quintessential single crystals of anhydrite extracted from the Naica mine in Mexico. We elucidated the growth history from this mineral sample by mapping growth defects at different length scales. Based on these data we argue that the nano-scale misalignment of the structural sub-units observed in the initial calcium sulfate crystal seed propagate through different length-scales both in morphological, as well as strictly crystallographic aspects, eventually causing the formation of large mesostructured single crystals of anhydrite. Hence, the nanoparticle mediated nucleation mechanism introduces a 'seed of imperfection', which leads to a macroscopic single crystal, in which its fragments do not fit together at different length-scales in a self-similar manner. Consequently, anisotropic voids of various sizes are formed with very well-defined walls/edges. But, at the same time the material retains its essential single crystal nature. These findings shed new light on the longstanding concept of crystal structure. KW - Calcium sulfate KW - Mesocrystal KW - Anhydrite PY - 2021 U6 - https://doi.org/10.5281/zenodo.4943234 PB - Zenodo CY - Geneva AN - OPUS4-53765 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -