TY - CONF A1 - Birkholz, Henk A1 - Bayerlein, Bernd T1 - Evolution of the PMD Core Ontology (PMDco) Towards ISO/IEC 21838-2:2021 Basic Formal Ontology (BFO) N2 - Knowledge representation in the materials science and engineering (MSE) domain is a vast and multi-faceted challenge: Overlap, ambiguity, and inconsistency in terminology are common. Invariant and variant knowledge are difficult to align cross-domain. Generic top-level semantic terminology often is too abstract, while MSE domain terminology often is too specific. In this presentation, an approach how to maintain a comprehensive and intuitive MSE-centric terminology composing a mid-level ontology–the PMD Core Ontology (PMDco)–via MSE community-based curation procedures is shown. The PMDco is designed in direct support of the FAIR principles to address immediate needs of the global experts community and their requirements. The illustrated findings show how the PMDco bridges semantic gaps between high-level, MSE-specific, and other science domain semantics, how the PMDco lowers development and integration thresholds, and how to fuel it from real-world data sources ranging from manually conducted experiments and simulations as well as continuously automated industrial applications. T2 - MSE Congress 2024 - Materials Science and Engineering CY - Darmstadt, Germany DA - 24.09.2024 KW - Ontology KW - Semantic Interoperability KW - Knowledge representation KW - FAIR Data Management KW - PMD Core Ontology PY - 2024 AN - OPUS4-61141 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Eisenbart, Miriam T1 - Digitalization of a high-throughput alloy development process N2 - Digitalization is nowadays the central key in developing pharmaceutical products, but it also becomes increasingly important in computer aided material development. In this work it is presented how a collaborative ontology development for the alloy development process is approached and a workflow for chemical optimization of copper alloys is introduced. This is done by employing a combination of a high-throughput alloy development method [1] with the calculation of the corresponding phase compositions. The work presented here is part of the publicly funded project KupferDigital. The project is associated with the innovation platform MaterialDigital (PMD) and focusses on the digitalization of processes as well as knowledge representation along the life-cycle of copper and copper alloys. One part of this life cycle is the alloy development of copper alloys, in this case the alloy development employing a high throughput method based on diffusion couples. The alloy development process can be further broken down into several typical material processing steps such as casting, diffusion welding and annealing. As part of the copper life cycle, the constitution and the properties of an alloy play an important role for processes further down the road during product manufacturing and service life and are also crucial for the recycling properties of the alloy. It is therefore important to, on the one hand, communicate data concerning properties, process history and constitution to the following stations of the life cycle, on the other hand, it is also elementary for the material scientist to be aware of the recycling properties of the alloys constituents. This motivates sharing of data along the life cycle and the development of ontology based data spaces, where life-cycle information can be linked across all involved domains. As part of the alloy development process, it is presented how experimental data created at fem are shared using linked data and ontologies with an example based on the digital representation of the chemical composition of copper alloys further processed by CALculation of PHAse Diagrams (CALPHAD) at the Fraunhofer IWM. The calculation results are used to correlate measured hardness data with the equilibrium phases of the alloys. Selected Compositions are cast and heat treated and subjected to mechanical testing at BAM and the resulting mechanical property-data are again linked to the measured and simulated data from the alloy development process. T2 - MSE2024 CY - Darmstadt, Germany DA - 24.09.2024 KW - Digitalization KW - Alloy development PY - 2024 AN - OPUS4-61150 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - INPR A1 - Langer, Carlotta A1 - Georgie, Yasmin Kim A1 - Porohovoj, Ilja A1 - Hafner, Verena Vanessa A1 - Ay, Nihat T1 - Analyzing Multimodal Integration in the Variational Autoencoder from an Information-Theoretic Perspective N2 - Human perception is inherently multimodal. We integrate, for instance, visual, proprioceptive and tactile information into one experience. Hence, multimodal learning is of importance for building robotic systems that aim at robustly interacting with the real world. One potential model that has been proposed for multimodal integration is the multimodal variational autoencoder. A variational autoencoder (VAE) consists of two networks, an encoder that maps the data to a stochastic latent space and a decoder that reconstruct this data from an element of this latent space. The multimodal VAE integrates inputs from different modalities at two points in time in the latent space and can thereby be used as a controller for a robotic agent. Here we use this architecture and introduce information-theoretic measures in order to analyze how important the integration of the different modalities are for the reconstruction of the input data. Therefore we calculate two different types of measures, the first type is called single modality error and assesses how important the information from a single modality is for the reconstruction of this modality or all modalities. Secondly, the measures named loss of precision calculate the impact that missing information from only one modality has on the reconstruction of this modality or the whole vector. The VAE is trained via the evidence lower bound, which can be written as a sum of two different terms, namely the reconstruction and the latent loss. The impact of the latent loss can be weighted via an additional variable, which has been introduced to combat posterior collapse. Here we train networks with four different weighting schedules and analyze them with respect to their capabilities for multimodal integration. KW - Multimodal Integration KW - Variational Autoencoder KW - Information Theory KW - Posterior Collapse PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-616420 DO - https://doi.org/10.48550/arXiv.2411.00522 SP - 1 EP - 17 PB - Cornell University CY - Ithaca, NY AN - OPUS4-61642 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Cios, G. A1 - Winkelmann, A. A1 - Nolze, Gert A1 - Tokarski, T. A1 - Jany, B. R. A1 - Bala, P. T1 - EBSD and TKD analyses using inverted contrast Kikuchi diffraction patterns and alternative measurement geometries N2 - Electron backscatter diffraction (EBSD) patterns can exhibit Kikuchi bands with inverted contrast due to anomalous absorption. This can be observed, for example, on samples with nanoscale topography, in case of a low tilt backscattering geometry, or for transmission Kikuchi diffraction (TKD) on thicker samples. Three examples are discussed where contrast-inverted physics-based simulated master patterns have been applied to find the correct crystal orientation. As first EBSD example, self-assembled gold nanostructures made of Au fcc and Au hcp phases on single-crystal germanium were investigated. Gold covered about 12% of the mapped area, with only two thirds being successfully interpreted using standard Hough-based indexing. The remaining third was solved by brute force indexing using a contrast-inverted master pattern. The second EBSD example deals with maps collected at a non-tilted surface instead of the commonly used 70◦ tilted one. As TKD example, a jet-polished foil made of duplex stainless steel 2205 was examined. The thin part close to the hole edge producing normal-contrast patterns were standard indexed. The areas of the foil that become thicker with increasing distance from the edge of the hole produce contrast-inverted patterns. They covered three times the evaluable area and were successfully processed using the contrast-inverted master pattern. In the last example, inverted patterns collected at a non-tiled sample were mathematically inverted to normal contrast, and Hough/Radon-based indexing was successfully applied. KW - EBSD KW - TKD KW - Contrast inversion KW - Topography KW - Kikuchi diffraction PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-613862 VL - 267 SP - 1 EP - 8 PB - Elsevier CY - Amsterdam AN - OPUS4-61386 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schilling, Markus A1 - Bruns, Sebastian A1 - Bayerlein, Bernd A1 - Kryeziu, Jehona A1 - Schaarschmidt, Jörg A1 - Waitelonis, Jörg A1 - Dolabella Portella, Pedro A1 - Durst, Karsten T1 - Seamless Science: Lifting Experimental Mechanical Testing Lab Data to an Interoperable Semantic Representation N2 - The scientific landscape is undergoing rapid transformations with the advent of the digital age which revolutionizes research methodologies. In materials science and engineering, an adoption of modern data management techniques is desirable to maximize the efficiency and accessibility of research efforts. Traditional practices in testing laboratories are usually inadequate for efficient data acquisition and utilization as they lead to local storage and difficulty in publication and correlation with other results. Electronic laboratory notebooks (ELNs) are promising prospects in this respect. Semantic concepts and ontologies enhance interoperability by standardizing experimental data representation. An in‐laboratory pipeline seamlessly integrating an ELN with transformation scripts to convert experimental into interoperable data in a machine‐actionable format is created in this study as a proof of concept. Tensile test results and the corresponding tensile test ontology are used exemplary. Linking ELN data to semantic concepts enriches the stored information while improving interpretability and reusability. Involving undergraduate students builds a bridge between theory and practice during their training and promotes their digital skills. This study underscores the potential of ELNs and knowledge representations as beneficial means toward improved data management practices that enhance collaborative research and education while ensuring compatibility with evolving standards and technologies. KW - Semantic Data KW - Data Integration KW - Tensile Test Ontology KW - Electronic Lab Notebook KW - Wissensrepräsentation KW - Education PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-618251 DO - https://doi.org/10.1002/adem.202401527 SP - 1 EP - 13 PB - Wiley VHC-Verlag AN - OPUS4-61825 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schilling, Markus T1 - Interoperabilität und Wiederverwendung von Materialdaten: Der Weg zu Daten- und Wissensrepräsentationen in der PMD N2 - Die Integration und Wiederverwendung von Wissen und Daten aus der Herstellung, Bearbeitung und Charakterisierung von Materialien wird im Zuge der digitalen Transformation in der Materialwissenschaft und Werkstofftechnologie in verschiedenen Projekten behandelt. Dabei liegt der Fokus auf der Interoperabilität von Daten und Anwendungen, die nach den FAIR-Prinzipien erstellt und veröffentlicht werden. Zur Umsetzung eines komplexen Datenmanagements und der Digitalisierung im Bereich der Materialwissenschaften gewinnen Ontologien zunehmend an Bedeutung. Sie ermöglichen sowohl menschenlesbare als auch maschinenverständliche und -interpretierbare Wissensrepräsentationen durch semantische Konzeptualisierungen. Im Rahmen des Projektes Plattform MaterialDigital (PMD, materialdigital.de), welches in dieser Präsentation vorgestellt wird, werden Ontologien verschiedener Ebenen entwickelt (verbindende mid-level sowie Domänen-Ontologien). Die PMD-Kernontologie (PMD Core Ontology - PMDco) ist eine Ontologie der mittleren Ebene, die Verbindungen zwischen spezifischeren MSE-Anwendungsontologien und domänenneutralen Konzepten herstellt, die in bereits etablierten Ontologien höherer Ebenen (top-level Ontology) verwendet werden. Sie stellt somit einen umfassenden Satz von durch Konsensbildung in der Gemeinschaft (geteiltes Vokabular) entstanden Bausteinen grundlegender Konzepte aus der Materialwissenschaft und Werkstofftechnik (MSE) dar. In dieser Präsentation wird die PMDco adressiert. Weiterhin wird eine auf die PMDco bezogene normenkonforme ontologische Repräsentation zur Speicherung und Weiterverarbeitung von Zugversuchsdaten – die Tensile Test Ontology (TTO) – präsentiert, die in enger Zusammenarbeit mit dem zugehörigen DIN-Standardisierungsgremium NA 062-01-42 AA erstellt wurde. Dies umfasst den Weg von der Entwicklung einer Ontologie nach Norm, der Konvertierung von Daten aus Standardtests in das interoperable RDF-Format bis hin zur Verbindung von Ontologie und Daten. Auf Grundlage der dabei entwickelten Struktur und Vorgehensweise können weitere Materialcharakterisierungsmethoden semantisch beschrieben werden, woraus sich in diesem Zusammenhang Kooperationsmöglichkeiten ergeben. T2 - 20. Sitzung des NA 062-01-43 AA CY - Online meeting DA - 28.05.2024 KW - Semantische Daten KW - Plattform Material Digital KW - Ontologie KW - Normung KW - Wissensrepräsentation PY - 2024 AN - OPUS4-60178 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Pavasarytė, Lina A1 - Azevedo do Nascimento, Allana A1 - Cysne Barbosa, Ana Paula A1 - Trappe, Volker A1 - Melo, Daniel T1 - Effects of particle size and particle concentration of poly (ethylene-co-methacrylic acid) on properties of epoxy resin N2 - Self-healing polymers have been developed to improve durability and reduce costs associated with maintenance during service. The addition of thermoplastics to thermosets to produce mendable polymers appears as a promising selfhealing technique. In this study, poly (ethylene-co-methacrylic acid) (EMAA) was added to epoxy resin and the effects of EMAA addition on epoxy properties were evaluated. Specimens with two different contents of thermoplastic and particles sizes were manufactured. A two-level full factorial experimental design was used to evaluate the effect of particle size and particle content on properties of epoxy modified with addition of EMAA. Tensile tests and dynamic mechanical analysis (DMA) were used and the evaluated responses were tensile strength, modulus of elasticity, and glass transition temperature (Tg). X-ray computed tomography (XCT) was used to investigate particle size and concentration after manufacturing. It was found that the particle concentration has greater effects on stress–strain behavior of epoxy while Tg was not significantly affected by neither of the analyzed entrance variables. KW - Fracture KW - Self-healing KW - Epoxy KW - Thermoplastic PY - 2024 DO - https://doi.org/10.1002/app.55677 SN - 0021-8995 SP - 1 EP - 14 PB - Wiley online library AN - OPUS4-60205 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schilling, Markus T1 - Digital Transformation in Materials Science: Insights from Platform MaterialDigital (PMD), Tensile Test Ontology (TTO), Electronic Lab Notebooks (ELN) N2 - The digital era has led to a significant increase in innovation in scientific research across diverse fields and sectors. Evolution of data-driven methodologies lead to a number of paradigm shifts how data, information, and knowledge is produced, understood, and analyzed. High profile paradigm shifts in the field of materials science (MS) include exploitative usage of computational tools, machine learning algorithms, and high-performance computing, which unlock novel avenues for investigating materials. In these presentations, we highlight prototype solutions developed in the context of the Platform MaterialDigital (PMD) project that addresses digitalization challenges. As part of the Material Digital Initiative, the PMD supports the establishment of a virtual materials data space and a systematic handling of hierarchical processes and materials data using a developed ontological framework as high priority work items. In particular, the mid-level ontology PMDco and its augmentation through application-specific ontologies are illustrated. As part of the conclusion, a discussion encompasses the evolutionary path of the ontological framework, taking into account standardization efforts and the integration of modern AI methodologies such as natural language processing (NLP). Moreover, demonstrators illustrated in these presentations highlight: The integration and interconnection of tools, such as digital workflows and ontologies, Semantic integration of diverse data as proof of concept for semantic interoperability, Improved reproducibility in image processing and analysis, and Seamless data acquisition pipelines supported by an ontological framework. In this context, concepts regarding the application of modern research data management tools, such as electronic laboratory notebooks (ELN) and laboratory information management systems (LIMS), are presented and elaborated on. Furthermore, the growing relevance of a standardized adoption of such technologies in the future landscape of digital initiatives is addressed. This is supposed to provide an additional basis for discussion with respect to possible collaborations. T2 - NIST Seminar Series CY - Gaithersburg, MD, USA DA - 11.06.2024 KW - Semantic Data KW - Plattform Material Digital KW - Digitalization KW - Data Interoperability KW - NIST KW - Tensile Test Ontology KW - Elctronic Lab Notebook PY - 2024 AN - OPUS4-60392 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - de Camargo, Andrea Simone Stucchi T1 - Structure-property correlations in RE-doped fluoride-phosphate glasses sought by NMR, EPR & PL N2 - As the development of optimized glass compositions by traditional trial-and-error methods is laborious, expensive, and time consuming, it is desirable to gather fundamental understanding of structure and to develop structure-property relation models, which allow best and faster choices. Particularly, when it comes to optical applications of glasses doped with emissive trivalent rare earth ions (RE), the chemical environmental around the ions will have a direct influence on the radiative/non-radiative emission probabilities. The vibrational environment and the chemical nature of the bonds in the first coordination sphere of the ions can be tailored, to some extent, based on structural information given by magnetic resonance (NMR and EPR) techniques associated to Raman and photophysical characterization. For the past 5 years, one of the interests of my research group at the University of São Paulo, in Brazil, has been the development of high-density fluoride-phosphate glasses as promising UV and X-ray scintillator materials. The targeted glasses offer a lower vibrational energy, less hygroscopic fluoride environment for the RE ions whereas the phosphate network provides improved mechanical and chemical stability than a purely fluoride glass matrix. Different sets of glasses, based on the compositional system (Ba/Sr)F2-M(PO3)3-MF3-(Sc/Y)F3 where M = Al, In, Ga, and the phosphate component is substituted by the fluoride analogue in 10-30 mol%, were investigated, using Sc3+, Y3+, and the Eu3+ and Yb3+ dopants, as structural probes. Overall, results show that the desired RE coordination by F, at a given F/P ratio, is proportional to the atomic mass of M (In> Ga> Al) and that the Ga- and In- based systems differ from the Al- one by near absence of P-O-P network linkages i.e, the network structures are dominated by Ga-O-P or In-O-P linkages as evidenced by 31P MAS-NMR and Raman. These results are nicely corroborated by observation of decreased intensity in the vibronic band of Eu3+ and significant increase in the excited state lifetime values. Radioluminescence studies were carried out for a series of In-based glasses doped with Ce3+ and Tb3+ yielding intense emissions in the blue and green, respectively, compatible to the spectral region of highest sensitivity of radiation sensor detectors. The aim of the presentation is to show how powerful the combination of NMR, EPR, Raman and PLE spectroscopies can be to provide structural information and to present the perspectives for their introduction in the research agenda of Division 5.6 – Glass, which I now lead, at the Federal Institute for Materials Research and Testing (BAM) in Berlin, Germany. T2 - GOMD 2024 - Glass and Optical Division Meeting, ACerS CY - Las Vegas, NV, USA DA - 19.05.2024 KW - Glass Digital KW - Glasses KW - Robotic melting PY - 2024 AN - OPUS4-60357 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Galleani, Gustavo A1 - Lodi, Thiago A. A1 - Conner, Robin L. A1 - Jacobsohn, Luiz G. A1 - de Camargo, Andrea Simone Stucchi T1 - Photoluminescence and X-ray induced scintillation in Gd3+-Tb3+ co-doped fluoride-phosphate glasses, and derived glass-ceramics containing NaGdF4 nanocrystals N2 - The glass system (50NaPO3–20BaF2–10CaF2–20GdF3)-xTbCl3 with x = 0.3, 1, 3, 5, and 10 wt % was investigated. We successfully produced transparent glass ceramic (GC) scintillators with x = 1 through a melt-quenching process followed by thermal treatment. The luminescence and crystallization characteristics of these materials were thoroughly examined using various analytical methods. The nanocrystallization of Tb3+-doped Na5Gd9F32 within the doped fluoride-phosphate glasses resulted in enhanced photoluminescence (PL) and radioluminescence (RL) of the Tb3+ ions. The GC exhibited an internal PL quantum yield of 33 % and the integrated RL intensity across the UV-visible range was 36 % of that reported for the commercial BGO powder scintillator. This research showcases that Tb-doped fluoridephosphate GCs containing nanocrystalline Na5Gd9F32 have the potential to serve as efficient scintillators while having lower melting temperature compared to traditional silicate and germanate glasses. KW - Glass scintillator KW - Fluoride phosphate glasses KW - Gd3+ KW - Tb3+ PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-603588 DO - https://doi.org/10.1016/j.omx.2023.100288 VL - 21 SP - 1 EP - 9 PB - Elsevier B.V. AN - OPUS4-60358 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -