TY - JOUR A1 - Valdestilhas, Andre A1 - Bayerlein, Bernd A1 - Moreno Torres, Benjami A1 - Zia, Ghezal Ahmad Jan A1 - Muth, Thilo T1 - The Intersection Between Semantic Web and Materials Science N2 - The application and benefits of Semantic Web Technologies (SWT) for managing, sharing, and (re-)using of research data are demonstrated in implementations in the field of Materials Science and Engineering (MSE). However, a compilation and classification are needed to fully recognize the scattered published works with its unique added values. Here, the primary use of SWT at the interface with MSE is identified using specifically created categories. This overview highlights promising opportunities for the application of SWT to MSE, such as enhancing the quality of experimental processes, enriching data with contextual information in knowledge graphs, or using ontologies to perform specific queries on semantically structured data. While interdisciplinary work between the two fields is still in its early stages, a great need is identified to facilitate access for nonexperts and develop and provide user-friendly tools and workflows. The full potential of SWT can best be achieved in the long term by the broad acceptance and active participation of the MSE community. In perspective, these technological solutions will advance the field of MSE by making data FAIR. Data-driven approaches will benefit from these data structures and their connections to catalyze knowledge generation in MSE. KW - Linked open data KW - Materials science KW - Ontology KW - Semantic web PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-575506 DO - https://doi.org/10.1002/aisy.202300051 PB - Wiley-VCH GmbH CY - Weinheim AN - OPUS4-57550 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zaytsev, D. A1 - Funk, Alexander T1 - On the crack evolutional in human dentin under uniaxial compression imaged by high resolution tomography N2 - An observation of the fracture process in front of the crack tip inside a dentin sample by means of ex-situ X-ray computed tomography after uniaxial compression at different deformation values was carried out in this work. This ex-situ approach allowed the microstructure and fracturing process of human dentin to be observed during loading. No cracks are observed up to the middle part of the irreversible deformation in the samples at least visible at 0.4μm resolution. First cracks appeared before the mechanical stress reached the compression strength. The growth of the cracks is realized by connecting the main cracks with satellite cracks that lie ahead of the main crack tip and parallel its trajectory. When under the stress load the deformation in the sample exceeds the deformation at the compression strength of dentin, an appearance of micro-cracks in front of the main cracks is observed. The micro-cracks are inclined (~60°) to the trajectory of the main cracks. The further growth of the main cracks is not realized due to the junction with the micro-cracks; we assume that the micro-cracks dissipate the energy of the main crack and suppressed its growth. These micro-cracks serve as additional stress accommodations, therefore the samples do not break apart after the compression test, as it is usually observed under bending and tension tests. KW - Dentin KW - Crack evolution KW - Compression strength KW - Mechanical properties KW - Microstructure KW - Ex-situ X-ray computed tomography PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-594810 DO - https://doi.org/10.18149/MPM.5152023_5 SN - 1605-8119 VL - 51 IS - 5 SP - 38 EP - 51 PB - Advanced Study Center CY - St. Petersburg AN - OPUS4-59481 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Jablonka, Kevin Maik A1 - Ai, Qianxiang A1 - Al-Feghali, Alexander A1 - Badhwar, Shruti A1 - Bocarsly, Joshua D. A1 - Bran, Andres M. A1 - Bringuier, Stefan A1 - Brinson, L. Catherine A1 - Choudhary, Kamal A1 - Circi, Defne A1 - Cox, Sam A1 - de Jong, Wibe A. A1 - Evans, Matthew L. A1 - Gastellu, Nicolas A1 - Genzling, Jerome A1 - Gil, María Victoria A1 - Gupta, Ankur K. A1 - Hong, Zhi A1 - Imran, Alishba A1 - Kruschwitz, Sabine A1 - Labarre, Anne A1 - Lála, Jakub A1 - Liu, Tao A1 - Ma, Steven A1 - Majumdar, Sauradeep A1 - Merz, Garrett W. A1 - Moitessier, Nicolas A1 - Moubarak, Elias A1 - Mouriño, Beatriz A1 - Pelkie, Brenden A1 - Pieler, Michael A1 - Ramos, Mayk Caldas A1 - Ranković, Bojana A1 - Rodriques, Samuel G. A1 - Sanders, Jacob N. A1 - Schwaller, Philippe A1 - Schwarting, Marcus A1 - Shi, Jiale A1 - Smit, Berend A1 - Smith, Ben E. A1 - Van Herck, Joren A1 - Völker, Christoph A1 - Ward, Logan A1 - Warren, Sean A1 - Weiser, Benjamin A1 - Zhang, Sylvester A1 - Zhang, Xiaoqi A1 - Zia, Ghezal Ahmad Jan A1 - Scourtas, Aristana A1 - Schmidt, K. J. A1 - Foster, Ian A1 - White, Andrew D. A1 - Blaiszik, Ben T1 - 14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon N2 - Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of molecules and materials, designing novel interfaces for tools, extracting knowledge from unstructured data, and developing new educational applications. The diverse topics and the fact that working prototypes could be generated in less than two days highlight that LLMs will profoundly impact the future of our fields. The rich collection of ideas and projects also indicates that the applications of LLMs are not limited to materials science and chemistry but offer potential benefits to a wide range of scientific disciplines. KW - Large Language model KW - Hackathon KW - Concrete KW - Prediction KW - Inverse Design KW - Orchestration PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-589961 DO - https://doi.org/10.1039/d3dd00113j VL - 2 IS - 5 SP - 1233 EP - 1250 PB - Royal Society of Chemistry (RSC) AN - OPUS4-58996 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Moreno Torres, Benjami A1 - Völker, Christoph A1 - Firdous, Rafia T1 - Concreting a sustainable future: A dataset of alkali-activated concrete and its properties N2 - This data article introduces a dataset comprising 1630 alkali-activated concrete (AAC) mixes, compiled from 106 literature sources. The dataset underwent extensive curation to address feature redundancy, transcription errors, and duplicate data, yielding refined data ready for further data-driven science in the field of AAC, where this effort constitutes a novelty. The carbon footprint associated with each material used in the AAC mixes, as well as the corresponding CO2 footprint of every mix, were approximated using two published articles. Serving as a foundation for future expansions and rigorous data applications, this dataset enables the characterization of AAC properties through machine learning algorithms or as a benchmark for performance comparison among different formulations. In summary, the dataset provides a resource for researchers focusing on AAC and related materials and offers insights into the environmental benefits of substituting traditional Portland concrete with AAC. KW - Multidisciplinary KW - Data Set KW - Alkali Activated Concrete KW - Data driven design PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-589974 DO - https://doi.org/10.1016/j.dib.2023.109525 SN - 2352-3409 VL - 50 SP - 1 EP - 9 PB - Elsevier B.V. AN - OPUS4-58997 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Völker, Christoph A1 - Moreno Torres, Benjami A1 - Zia, Ghezal Ahmad Jan A1 - Rug, Tehseen A1 - Firdous, Rafia A1 - Böhmer, Felix A1 - Stephan, Dietmar A1 - Kruschwitz, Sabine T1 - Presenting SLAMD – A Sequential Learning Based Software for the Inverse Design of Sustainable Cementitious Materials N2 - In recent decades, the number of components in concrete has grown, particularly in formulations aimed at reducing carbon footprints. Innovations include diverse binders, supplementary cementitious materials, activators, concrete admixtures, and recycled aggregates. These developments target not only the enhancement of material properties but also the mitigation of the ecological and economic impacts of concrete — the most extensively used material by humankind. However, these advancements also introduce a greater variability in the composition of raw materials. The material’s behavior is significantly influenced by its nanoscale properties, which can pose challenges in accurate characterization. Consequently, there’s an increasing need for experimental tuning of formulations. This is accompanied by a more inconsistent composition of raw materials, which makes an experimental tuning of formulations more and more necessary. However, the increased complexity in composition presents a challenge in finding the ideal formulation through trial and error. Inverse design (ID) techniques offer a solution to this challenge by allowing for a comprehensive search of the entire design space to create new and improved concrete formulations. In this publication, we introduce the concept of ID and demonstrate how our open-source app “SLAMD” provides all necessary steps of the workflow to adapt it in the laboratory, lowering the application barriers. The intelligent screening process, guided by a predictive model, leads to a more efficient and effective data-driven material design process resulting in reduced carbon footprint and improved material quality while considering socio-economic factors in the materials design. KW - Sustainable concrete KW - Machine learning optimization KW - Inverse design techniques KW - Scientific software KW - Data-driven material design PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-589993 DO - https://doi.org/10.17756/nwj.2023-s2-032 VL - 9 SP - 180 EP - 187 AN - OPUS4-58999 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Klewe, Tim A1 - Völker, Tobias A1 - Landmann, Mirko A1 - Kruschwitz, Sabine T1 - LIBS‐ConSort: Development of a sensor‐based sorting method for construction and demolition waste N2 - AbstractA joint project of partners from industry and research institutions approaches the challenge of construction and demolition waste (CDW) sorting by investigating and testing the combination of laser‐induced breakdown spectroscopy (LIBS) with near‐infrared (NIR) spectroscopy and visual imaging. Joint processing of information (data fusion) is expected to significantly improve the sorting quality of various materials like concrete, main masonry building materials, organic components, etc., and may enable the detection and separation of impurities such as SO3‐cotaining building materials (gypsum, aerated concrete, etc.)Focusing on Berlin as an example, the entire value chain will be analyzed to minimize economic / technological barriers and obstacles at the cluster level and to sustainably increase recovery and recycling rates.The objective of this paper is to present current progress and results of the test stand development combining LIBS with NIR spectroscopy and visual imaging. In the future, this laboratory prototype will serve as a fully automated measurement setup to allow real‐time classification of CDW on a conveyor belt. T2 - 21st Ibausil - International Conference on Building Materials CY - Weimar, Germany DA - 13.09.2023 KW - NDT KW - Material cassification KW - Recycling KW - LIBS KW - Data fusion KW - Construction and demolition waste KW - Circular economy PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-590734 DO - https://doi.org/10.1002/cepa.2866 SN - 2509-7075 VL - 6 IS - 6 SP - 973 EP - 976 PB - Ernst & Sohn GmbH AN - OPUS4-59073 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Völker, Christoph A1 - Moreno Torres, Benjami A1 - Rug, Tehseen A1 - Firdous, Rafia A1 - Zia, Ghezal Ahmad Jan A1 - Lüders, Stefan A1 - Lisdero Scaffino, Horacio A1 - Höpler, Michael A1 - Böhmer, Felix A1 - Pfaff, Matthias A1 - Stephan, Dietmar A1 - Kruschwitz, Sabine T1 - Data driven design of alkali-activated concrete using sequential learning N2 - This paper presents a novel approach for developing sustainable building materials through Sequential Learning. Data sets with a total of 1367 formulations of different types of alkali-activated building materials, including fly ash and blast furnace slag-based concrete and their respective compressive strength and CO2-footprint, were compiled from the literature to develop and evaluate this approach. Utilizing this data, a comprehensive computational study was undertaken to evaluate the efficacy of the proposed material design methodologies, simulating laboratory conditions reflective of real-world scenarios. The results indicate a significant reduction in development time and lower research costs enabled through predictions with machine learning. This work challenges common practices in data-driven materials development for building materials. Our results show, training data required for data-driven design may be much less than commonly suggested. Further, it is more important to establish a practical design framework than to choose more accurate models. This approach can be immediately implemented into practical applications and can be translated into significant advances in sustainable building materials development. KW - Sustainable building materials KW - Sequential learning KW - Data-driven materials design KW - Alkali-activated building materials PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-584376 UR - https://www.sciencedirect.com/science/article/pii/S095965262302379X DO - https://doi.org/10.1016/j.jclepro.2023.138221 SN - 0959-6526 SN - 1879-1786 VL - 418 SP - 1 EP - 13 PB - Elsevier CY - Amsterdam AN - OPUS4-58437 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Mellios, Nikolaos A1 - Kruschwitz, Sabine A1 - Spyrdis, Panagiotis T1 - Performance Prediction of Anchors in SFRC using Minimally Invasive and Non‐Destructive Techniques N2 - AbstractFastenings are crucial for the upgrade of existing structures, by either enhancing structural components or modernising and expanding structures and structural systems. Whilst concrete is prevailing in the existing building stock, new types of concrete composites are increasingly used to improve the sustainability and overall structural performance of built assets. The addition of short dispersed fibres is a material technology with several applications. This paper addresses the synergy of fastening elements, introducing localised loads in concrete substrates, and of fibres, particularly in terms of the fibre orientation and density in the load application area, which is a significant quality aspect. The possibility to forecast this synergy based on non‐destructive or minimally invasive testing methods is an efficient tool to increase confidence in the design load‐bearing performance of the anchorages. Initially, previous literature and own investigations on such techniques are presented. Furthermore, a methodology is presented on associating such information to predict a single anchor's resistance on the basis of sophisticated non‐linear analyses and testing with engineered fibres alignments. T2 - Annual Meeting of the European-Association-on-Quality-Control-of-Bridges-and-Structures (EUROSTRUCT) CY - Vienna, Austria DA - 25.09.2023 KW - Minimally-invasive evaluation KW - Fastenings KW - Anchorage to concrete KW - Steel fibre reinforced concrete KW - Non-destructive evaluation NDE KW - Non-destructive testing NDT PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-609223 DO - https://doi.org/10.1002/cepa.2115 VL - 69 IS - 5 SP - 1455 EP - 1463 PB - Wiley AN - OPUS4-60922 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Dayani, Shahabeddin A1 - Markötter, Henning A1 - Schmidt, Anita A1 - Widjaja, Martinus Putra A1 - Bruno, Giovanni T1 - Multi-level X-ray computed tomography (XCT) investigations of commercial lithium-ion batteries from cell to particle level N2 - Adopting X-ray computed tomography (XCT) for ex-situ characterization of battery materials has gained interest in the past decade. The main goal of this paper is to demonstrate the effectiveness of several X-ray computer tomography techniques to study commercial batteries. General guidelines are provided to select the most suitable imaging equipment and parameters for investigations of lithium-ion batteries, spanning the length scales from cell to electrode, down to particle level. Relevantly, such parameters would also be suitable for operando experiments. Safety mechanisms and manufacturing inconsistencies at cell level as well as defects and inhomogeneity in cathode and anode is illustrated and quantified. Furthermore, relation of beam energy and sample-detector-distance on contrast retrieved from attenuation and phase shift is inspected using Synchrotron XCT. KW - Non-destructive testing KW - X-ray computed tomography KW - Synchrotron X-ray computed tomography KW - Lithium-ion battery PY - 2023 DO - https://doi.org/10.1016/j.est.2023.107453 SN - 2352-152X VL - 66 SP - 107453 PB - Elsevier Ltd. AN - OPUS4-57512 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Das, A. A1 - Ott, C. A1 - Pechimuthu, Dinesh A1 - Moosavi, Robabeh A1 - Stoica, M. A1 - Derlet, P. M. A1 - Maaß, Robert T1 - Shear-band cavitation determines the shape of the stress-strain curve of metallic glasses N2 - Metallic glasses are known to have a remarkably robust yield strength, admitting Weibull moduli as high as for crystalline engineering alloys. However, their postyielding behavior is strongly varying, with large scatter in both flow stress levels and strains at failure. Using x-ray tomography, we reveal how a strain-dependent internal evolution of shear-band cavities underlies this unpredictable postyielding response.We demonstrate how macroscopic strain softening coincides with the first detection of internal shear-band cavitation. Cavity growth during plastic flow is found to follow a power law, which yields a fractal dimension and a roughness exponent in excellent agreement with self-similar surface properties obtained after fracture. These findings demonstrate how internal microcracking coexists with shear-band plasticity along the plastic part of a stress-strain curve, rationalizing the large variability of plastic flow behavior seen for metallic glasses. KW - Shear-band cavitation KW - Metallic glasses PY - 2023 DO - https://doi.org/10.1103/PhysRevMaterials.7.023602 SN - 2475-9953 VL - 7 IS - 2 SP - 1 EP - 11 PB - American Physical Society AN - OPUS4-57042 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -