Ingenieurwissenschaften und zugeordnete Tätigkeiten
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FenicsXConcrete
(2023)
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.
Mechanical testing ontology
(2023)
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.
2PP-TestArtifact
(2023)
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
Test artifact for fs-LDW
(2023)
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).
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”.
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”.
SASfit 0.94.12
(2023)
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.
Particle size determination of a commercially available CeO2 nano powder - SOPs and reference data
(2023)
Compilation of detailed SOPs for characterization of a commercially available CeO2 nano powder including
- suspension preparation (indirect and direct sonication),
- particle size determination (Dynamic Light Scattering DLS and Centrifugal Liquid Sedimentation CLS) with reference data, respectively.
For sample preparation and analysis by Scanning Electron Microscopy (SEM) of this powder see related works (submitted, coming soon).
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.
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.
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.
McSAS3
(2023)
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.
## 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.
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.
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.
Electric Safety Interlock
(2023)
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.
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.
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.
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.
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.
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.
Tensile Test Ontology (TTO)
(2023)
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.