Publikationen

A novel optical real-time method for evaluating the castability of glass forming melts for laboratory furnaces is presented. The method is based on the analysis of top view images of the melt surface inside the crucible during melting after being subjected to a small mechanical impulse. In this way, the melt surface is excited to oscillate. The difference in contrast between two images taken in quick succession scales with the viscosity, with a larger diffe­rence occurring at lower viscosities. The method is designed as an instrument for the in-line evaluation of the castability for a high-throughput glass melting system as part of the joint project “GlasDigital” in the framework of the German Platform Material Digital initiative but is applicable to other laboratory furnaces as well.

Understanding the multivariate origin of physical properties is particularly complex for polyionic glasses. As a concept, the term genome has been used to describe the entirety of structure-property relations in solid materials, based on functional genes acting as descriptors for a particular property, for example, for input in regression analysis or other machine-learning tools. Here, the genes of ionic conductivity in polyionic sodium-conducting glasses are presented as fictive chemical entities with a characteristic stoichiometry, derived from strong linear component analysis (SLCA) of a uniquely consistent dataset. SLCA is based on a twofold optimization problem that maximizes the quality of linear regression between a property (here: ionic conductivity) and champion candidates from all possible combinations of elements. Family trees and matrix rotation analysis are subsequently used to filter for essential elemental combinations, and from their characteristic mean composition, the essential genes. These genes reveal the intrinsic relationships within the multivariate input data. While they do not require a structural representation in real space, how possible structural interpretations agree with intuitive understanding of structural entities known from spectroscopic experiments is finally demonstrated.

The performance of ab initio descriptors derived from density functional theory simulations is systematically investigated in comparison to traditional compositional descriptors for the ability to predict glass properties utilizing machine learning algorithms. Two datasets are used for this purpose: an extensive, publicly available database involving a wide range of oxide glasses, and a small in-house dataset covering a broader collection of inorganic glasses from metallic to non-metallic materials. For the larger dataset, it was demonstrated that ab initio descriptors offer a substantial reduction in input dimensionality while retaining nearly equivalent predictive performance when compared to the compositional descriptors. The combination of ab initio and compositional descriptors showed an improvement in prediction accuracy. For the smaller dataset, the ab initio-derived descriptors performed significantly better than the compositional descriptors, providing a valuable tool to improve glass property prediction in settings where the availability of data is limited. Furthermore, ab initio-derived descriptors are not only computationally inexpensive and allow extrapolation beyond the training composition space but also facilitate model interpretation.

The development of an ontology-based approach for generating Findable, Accessible, Interoperable, Reusable (FAIR) data for powder bed fusion, a representative additive manufacturing process, is explored. Addressing key aspects of part design, parameter selection, and processing history, the study identifies both the advantages and disadvantages of using ontologies to manage and utilize distributed and heterogeneous data from additive manufacturing effectively. Critical to this approach is the establishment of unique digital and physical identifiers for physical objects, which facilitate the creation of digital object records and enhance data findability, crucial for enabling digital twins. Despite the benefits of increased findability and domain expandability, challenges persist, such as the complexity of integrating diverse data sources and the high demand for specialized knowledge to navigate ontology-based systems, discussed by incorporating the basic formal ontology. The study also explores data integration techniques using Python, the application of reasoning to reduce manual input, and the implications on reusability. The research demonstrates the potential of FAIR data to transform additive manufacturing processes by enabling more efficient data utilization. Applications such as material property and process parameter selection, as well as the creation of digital part records, serve as exemplary implementations showcasing the practical benefits of this approach.

The development of new glasses is often hampered by inefficient trial-and-error approaches. The traditional glass manufacturing process is not only time-consuming, but also difficult to reproduce with inevitable variations in process parameters. These challenges are addressed by implementing an ontology-based digital infrastructure coupled with a robotic melting system. This system facilitates high-throughput glass synthesis and ensures the collection of consistent process data. In addition, the digital infrastructure includes machine learning models for predicting glass properties and a tool for extracting patent information. Current glass databases have significant gaps in the relationships between compositions, process parameters, and properties due to inconsistent studies and nonconforming units. In addition, process parameters are often omitted, and even original literature references provide limited information. By continuously expanding the database with consistent, high-quality data, it is aimed to fill these gaps and accelerate the glass development process.

A methodology for establishing a structural digital twin is proposed to facilitate the lifetime prediction of fiber-reinforced polymer (FRP) structures, in this case, a wind turbine rotor blade. The digital twin incorporates production peculiarities and imperfections occurring during the manufacturing process of the FRP component. The methodology involves the computation of process-defined effective elastic properties and residual stresses through numerical simulation of the resin cure cycle. The results are then transferred to a structural finite-element model. By applying local wind conditions to this model, a comprehensive state of stress is obtained. This serves as a basis for a practical evaluation of material fatigue within the composite, leading to the prediction of the component's lifetime. The entire workflow is implemented in a Jupyter-based application that uses an ontology with an appertaining knowledge graph to facilitate the transfer of intermediate results between the observation scales and process steps of the digital twin. In line with the principles of open science, the methodology utilizes open-source software.

Batteries contain combinations of materials that undergo electrochemical reactions to convert chemical into electrical energy. Battery research relies on experience and know-how. Important materials and processing data can get overlooked, remain undocumented, or even lost. To bridge the gap between fundamental materials research and battery process engineering, it is essential to generate, analyze, and, most importantly, link intermediate knowledge for future use. Here, it is shown how to combine domain knowledge and a data-driven approach to understanding material–property relationships in the case of conductivity networks of carbon black. The Battery Production and Characterisation Ontology (BPCO) is employed to identify hypotheses that connect battery processing to material domain knowledge. The material's interactions between carbon black, polyvinylidene flouride, and solvents in the BPCO are characterized. These materials combine to form the classical microstructure in battery electrodes for the electrical conductivity. It is demonstrated how new links to the BPCO, verified via materials-processing relationships, and the interim results are identified as intermediate data.

The MaterialDigital initiative represents a major driver toward the digitalization of material science. Next to providing a prototypical infrastructure required for building a shared data space and working on semantic interoperability of data, a core focus area of the Platform MaterialDigital (PMD) is the utilization of workflows to encapsulate data processing and simulation steps in accordance with findable, accessible, interoperable, and reusable principles. In collaboration with the funded projects of the initiative, the workflow working group strives to establish shared standards, enhancing the interoperability and reusability of scientific data processing steps. Central to this effort is the Workflow Store, a pivotal tool for disseminating workflows with the community, facilitating the exchange and replication of scientific methodologies. This article discusses the inherent challenges of adapting workflow concepts, providing the perspective on developing and using workflows in the respective domain of the various funded projects. Additionally, it introduces the Workflow Store's role within the initiative and outlines a future roadmap for the PMD workflow group, aiming to further refine and expand the role of scientific workflows as a means to advance digital transformation and foster collaborative research within material science.

This article describes advancements in the ongoing digital transformation in materials science and engineering. It is driven by domain-specific successes and the development of specialized digital data spaces. There is an evident and increasing need for standardization across various subdomains to support science data exchange across entities. The MaterialDigital Initiative, funded by the German Federal Ministry of Education and Research, takes on a key role in this context, fostering collaborative efforts to establish a unified materials data space. The implementation of digital workflows and Semantic Web technologies, such as ontologies and knowledge graphs, facilitates the semantic integration of heterogeneous data and tools at multiple scales. Central to this effort is the prototyping of a knowledge graph that employs application ontologies tailored to specific data domains, thereby enhancing semantic interoperability. The collaborative approach of the Initiative's community provides significant support infrastructure for understanding and implementing standardized data structures, enhancing the efficiency of data-driven processes in materials development and discovery. Insights and methodologies developed via the MaterialDigital Initiative emphasize the transformative potential of ontology-based approaches in materials science, paving the way toward simplified integration into a unified, consolidated data space of high value.

Various types of semantic artifacts play a vital role in developing software systems, for example, information systems for materials scientists that adhere to the findability, accessibility, interoperability, reusability principles for digital assets. Among them, integrity constraints (ICs) are essential artifacts as they orthogonally add to the representation capabilities of ontologies a means to enforce consistency and completeness of given data. An IC language recommended by the worldwide web consortium (W3C) for use with linked open data is Shapes Constraint Language (SHACL). This article discusses the algorithm and evaluation results for a new SHACL validator developed in the context of SmaDi, a project for digitalizing smart materials associated with MaterialDigital. The new validator reduces SHACL constraints to SPARQL Protocol and RDF Query Language (SPARQL) queries, that is, queries in the W3C recommended query language over repositories represented in the standard syntax for linked open data, RDF. Hence, in contrast to off-the-shelf validators, it can be used with any SPARQL endpoint, even if there is only a (virtual) view of the RDF data. The article demonstrates the use of SHACL ICs for modeling some simple constraints over smart materials. The evaluation shows that our SHACL validator has processing times comparable to off-the-shelf SHACL validators.

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.

In this research, how environmental impacts of products can be tracked through complex production networks based on semantic data and environmental impact calculations is demonstrated. It focuses on the example of secondary copper production and the subsequent production of copper alloys, namely bronze and brass. The adopted methodology and ontology can however be generalized to other products and environmental impact categories. In this study, HSC Sim and FactSage software are employed to model and simulate the copper alloy production process from copper scrap (CuScrap) and waste-printed circuit boards (WPCBs) and an ontology to represent the results for individual process parts is developed in a way that impact assessment is possible for all materials in a complex process network. Life cycle assessment (LCA), focused on greenhouse gas emissions (global warming potential [GWP]), is conducted using OpenLCA software and the ecoinvent 3.8 database to evaluate the environmental impacts comprehensively. In the GWP results, variations across all the studied cases are indicated, with bronze production generally exhibiting higher impacts, i.e., 33.46%, 32.33%, and 32.41% for Scrap, Mix, and printed circuit board cases, respectively, as compared to brass production due to the presence of tin (in bronze) which exhibits 3.7 times higher emissions than zinc (present in brass).

Materials science research faces challenges due to diverse and evolving measurements, materials, and methods. Managing research data in a way that is understandable, comparable, and reproducible is essential for high data quality, particularly for data science and machine learning applications. In Li-ion batteries research data storage concepts and structures vary widely between institutions and researchers, leading to difficulties in data comparison and understanding. To address the issue of data structuring, battery production and characterization ontology (BPCO) is developed. The ontology builds on existing ontologies like the Platform MaterialDigital core ontology and quantities, units, dimensions, and types ontology to model standard battery production processes, characterization methods, and materials. The BPCO is based on a workflow structure to be accessible to nonexperts and, unlike highly specialized existing ontologies, models the whole production process removing the need for separate data structures and enabling the identification of dependencies between parameters. This work builds upon a previously published paper in which the taxonomy and fundamental strategies for ontology development are established. The article presents the developed ontology and its use for structuring research data in three key use cases, that is, different experiments performed to validate the ontology's capabilities, provide feedback, and ensure its applicability.

The extrusion process is one of the most important methods for continuous processing of rubber compounds. An extruder is used to give the rubber compound a geometrically defined shape as an extrudate. To ensure that product-specific requirements are fulfilled, the extrusion process and the resulting extrudate are currently monitored using various sensor technologies. Nevertheless, a certain amount of scrap material is produced during the extrusion process, often as a result of unstable process conditions. In this context, one solution for enhancing resource efficiency is the digitalization of the production chain. The aim of this work is to demonstrate an approach for the digitalization of an extrusion line that combines the use of innovative measuring methods for process monitoring and algorithms from the field of artificial intelligence (AI) for process control. For the validation of the individual measuring systems and the process control, various production scenarios in the extrudate production are considered. The results show that the measurement systems for process and extrudate monitoring can directly detect changes in the extrusion process and extrudate quality. Furthermore, the generated data can be used to automatically adjust the extrusion process by the developed AI-based control system.

This study aims to represent an approach for transferring the materials testing datasets to the digital schema that meets the prerequisites of the semantic web. As a use case, the tensile stress relaxation testing method was evaluated and the testing datasets for several copper alloys were prepared. The tensile stress relaxation testing ontology (TSRTO) was modeled following the test standard requirements and by utilizing the appropriate upper-level ontologies. Eventually, mapping the testing datasets into the knowledge graph and converting the data-mapped graphs to the machine-readable Resource Description Framework (RDF) schema led to the preparation of the digital version of testing data which can be efficiently queried on the web.

This study tackles a significant challenge in ontology development for materials science: selecting the most appropriate upper-level ontologies for creating application-level ontologies and knowledge graphs. Focusing on the use case of Brinell hardness testing, the research assesses the performance of various top-level ontologies (TLOs)—basic formal ontology (BFO), elementary multiperspective material ontology (EMMO), and provenance ontology (PROVO)—in developing Brinell testing ontologies (BTOs). Consequently, three versions of BTOs are created using combinations of these TLOs along with their integrated mid- and domain-level ontologies. The performance of these ontologies is evaluated based on ten parameters: semantic richness, domain coverage, extensibility, complexity, mapping efficiency, query efficiency, integration with other ontologies, adaptability to different data contexts, community acceptance, and documentation and maintainability. The results show that all candidate TLOs can effectively develop BTOs, each with its distinct advantages. BFO provides a well-structured, understandable hierarchy, and excellent query efficiency, making it suitable for integration across various ontologies and applications. PROVO demonstrates balanced performance with strong integration capabilities. Meanwhile, EMMO offers high semantic richness and domain coverage, though its complex structure impacts query efficiency and integration with other ontologies.

Bainitic steels are extensively utilized across various sectors, such as the automotive and railway industries, owing to their impressive mechanical properties, including strength, hardness, and fatigue resistance. However, the pursuit of achieving the desired optimal mechanical properties presents considerable challenges due to the intricate bainitic microstructures consisting of multiple phases. To tackle these challenges, an automated workflow is used for extracting 2D and 3D microstructural features. The proposed method allows for a detailed examination of the correlations between microstructure characteristics and the processing parameters, specifically the holding temperature during transformation. In these findings, it is revealed that as the holding temperature decreases, there is a notable reduction in microstructural element size and carbon partitioning. Some of the observations are microstructural features such as area, perimeter, and thickness of the bainitic ferrite grains under two different holding temperatures. Phase-field simulations results show that the microstructures at lower holding temperatures have finer grains. The distributions of grain areas and perimeters are uniform, with smaller grains dominating at low and high isothermal holding temperatures. While the grain thickness measurements from simulations and experiments at high temperature are qualitatively aligned, data from low temperatures show discrepancies.

Engineering steels are used for a wide range of applications in which their fatigue behavior is a crucial design factor. The fatigue properties depend on various influencing factors such as chemical composition, heat treatment, surface properties, load parameters, microstructure, and others. During product development, various material characterization and qualification experiments are mandatory. For a faster and more cost-efficient development, data driven methods (machine learning) promise to replace or to complement material testing by prediction of the fatigue strength. With an ontology-based, semantically-linked knowledge graph, representing the manufacturing history of the material, the influence of the parameters of the process chain on the resulting properties can be accounted for. Herein, it is shown how a fatigue database containing a wide range of materials is assembled from literature. After postprocessing and curation of the data, machine learning predictions of mechanical properties are discussed under multiple aspects. A domain ontology is defined, containing the relevant class definitions for the use case. After applying a data integration and mapping workflow, it is shown how the data can be systematically queried using knowledge graphs describing the manufacturing history of the materials.

This data article presents a set of primary, analyzed, and digitalized mechanical testing datasets for nine copper alloys. The mechanical testing methods including the Brinell and Vickers hardness, tensile, stress relaxation, and low-cycle fatigue (LCF) testing were performed according to the DIN/ISO standards. The obtained primary testing data (84 files) mainly contain the raw measured data along with the testing metadata of the processes, materials, and testing machines. Five secondary datasets were also provided for each testing method by collecting the main meta- and measurement data from the primary data and the outputs of data analyses. These datasets give materials scientists beneficial data for comparative material selection analyses by clarifying the wide range of mechanical properties of copper alloys, including Brinell and Vickers hardness, yield and tensile strengths, elongation, reduction of area, relaxed and residual stresses, and LCF fatigue life. Furthermore, both the primary and secondary datasets were digitalized by the approach introduced in the research article entitled “Toward a digital materials mechanical testing lab” [1]. The resulting open-linked data are the machine-processable semantic descriptions of data and their generation processes and can be easily queried by semantic searches to enable advanced data-driven materials research.

A key aspect in the development of multilayer inductors is the magnetic permeability of the ferrite layers. Herein, the effects of different processing steps on the permeability of a NiCuZn ferrite are investigated. Dry-pressed, tape-cast, and cofired multilayer samples are analyzed. An automated data pipeline is applied to structure the acquired experimental data according to a domain ontology based on Platform MaterialDigital core ontology. Example queries to the ontology show how the determined process–property correlations are accessible to nonexperts and thus how suitable data for component design can be identified. It is demonstrated how the inductance of cofired multilayer inductors is reliably predicted by simulations if the appropriate input data corresponding to the manufacturing process is used.

Automated computational workflows are a powerful concept that can improve the usability and reproducibility of simulation and data processing approaches. Although used very successfully in bioinformatics, workflow environments in materials science are currently commonly applied in the field of atomistic simulations. This work showcases the integration of a discrete element method (DEM) simulation of powder pressing in the convenient SimStack workflow environment. For this purpose, a Workflow active Node (WaNo) was developed to generate input scripts for the DEM solver using LIGGGHTS Open Source Discrete Element Method Particle Simulation code. Combining different WaNos in the SimStack framework makes it possible to build workflows and loop over different simulation or evaluation conditions. The functionality of the workflows is explained, and the added user value is discussed. The procedure presented here is an example and template for many other simulation methods and issues in materials science and engineering.

Addressing a strategy for publishing open and digital research data, this paper presents the approach for streamlining and automating the process of storage and conversion of research data to those of semantically queryable data on the web. As the use case for demonstrating and evaluating the digitalization process, the primary datasets from Low-Cycle Fatigue (LCF) testing of several copper alloys are prepared. The Fatigue Test Ontology (FTO) and ckan.kupferdigital data management system are developed as two main prerequisites of the data digitalization process. FTO has been modeled according to the content of the fatigue testing standard and by reusing the Basic Formal Ontology (BFO), Industrial Ontology Foundry (IOF) core ontology, and Material Science and Engineering Ontology (MSEO). The ckan.kupferdigital data management system was also constructed in such a way that enables the users to prepare the protocols for mapping the datasets into the knowledge graph, and automatically convert all the primary datasets to those machine-readable data which are represented by the Web Ontology Language (OWL). The retrievability of the converted digital data was also evaluated by querying the example competency questions, confirming that ckan.kupferdigital enables publishing open data that can be highly reused in the semantic web.

Smart materials react to physical fields (e.g. electric, magnetic and thermal fields) and can be used as sensors, actuators and generators due to their bidirectional behavior. Easy and multiscale access to material data and models enables efficient research and development with regard to the selection of appropriate materials and their optimization towards specific applications. However, different working principles, measurement and analysis methods, as well as data storage approaches lead to heterogeneous and partly inconsistent datasets. The ontology-based data access (OBDA) is a suitable method to access such heterogeneous datasets easily and quickly, while material models can transform material data across certain scales for different applications. In order to connect both capabilities, we present an extended approach enabling an ontology-based data and model access (OBDMA), also supporting FAIR (Findable, Accessible, Interoperable, and Re-usable). The OBDMA system comprises four main levels, the query, the ontology, the mapping and the database. Storing knowledge at these different levels increases the interchangeability and enables variable datasets, which is essential, especially for dynamic research fields such as smart materials. In our paper, the principles and advantages of the OBDMA approach are demonstrated for different subclasses of smart materials, but can be transferred to other materials, too.

This study applies Semantic Web technologies to advance Materials Science and Engineering (MSE) through the integration of diverse datasets. Focusing on a 2000 series age-hardenable aluminum alloy, we correlate mechanical and microstructural properties derived from tensile tests and dark-field transmission electron microscopy across varied aging times. An expandable knowledge graph, constructed using the Tensile Test and Precipitate Geometry Ontologies aligned with the PMD Core Ontology, facilitates this integration. This approach adheres to FAIR principles and enables sophisticated analysis via SPARQL queries, revealing correlations consistent with the Orowan mechanism. The study highlights the potential of semantic data integration in MSE, offering a new approach for data-centric research and enhanced analytical capabilities.

The digitalization of materials science and engineering (MSE) is currently leading to remarkable advancements in materials research, design, and optimization, fueled by computer-driven simulations, artificial intelligence, and machine learning. While these developments promise to accelerate materials innovation, challenges in quality assurance, data interoperability, and data management have to be addressed. In response, the adoption of semantic web technologies has emerged as a powerful solution in MSE. Ontologies provide structured and machine-actionable knowledge representations that enable data integration, harmonization, and improved research collaboration. This study focuses on the tensile test ontology (TTO), which semantically represents the mechanical tensile test method and is developed within the project Plattform MaterialDigital (PMD) in connection with the PMD Core Ontology. Based on ISO 6892-1, the test standard-compliant TTO offers a structured vocabulary for tensile test data, ensuring data interoperability, transparency, and reproducibility. By categorizing measurement data and metadata, it facilitates comprehensive data analysis, interpretation, and systematic search in databases. The path from developing an ontology in accordance with an associated test standard, converting selected tensile test data into the interoperable resource description framework format, up to connecting the ontology and data is presented. Such a semantic connection using a data mapping procedure leads to an enhanced ability of querying. The TTO provides a valuable resource for materials researchers and engineers, promoting data and metadata standardization and sharing. Its usage ensures the generation of finable, accessible, interoperable, and reusable data while maintaining both human and machine actionability.

This research deals with the development of the Vickers hardness knowledge graph, mapping the example dataset in them, and exporting the data-mapped knowledge graph as a machine- readable Resource Description Framework (RDF). Modeling the knowledge graph according to the standardized test procedure and using the appropriate upper-level ontologies were taken into consideration to develop the highly standardized, incorporable, and industrial applicable models. Furthermore, the Ontopanel approach was utilized for mapping the real experimental data in the developed knowledge graphs and the resulting RDF files were successfully evaluated through the SPARQL queries.

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 (consistent) and variant (context-specific) 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 paper, an approach how to maintain a comprehensive MSE-centric terminology composing a mid-level ontology–the Platform MaterialDigital Core Ontology (PMDco)–via MSE community-based curation procedures is presented. The illustrated findings show how the PMDco bridges semantic gaps between high-level, MSE-specific, and other science domain semantics. Additionally, it demonstrates how the PMDco lowers development and integration thresholds. Moreover, the research highlights how to fuel it with real-world data sources ranging from manually conducted experiments and simulations with continuously automated industrial applications.

Designing civil structures such as bridges, dams or buildings is a complex task requiring many syn- ergies from several experts. Each is responsible for different parts of the process. This is often done in a sequential manner, e.g. the structural engineer makes a design under the assumption of certain material properties (e.g. the strength class of the concrete), and then the material engineer optimizes the material with these restrictions. This paper proposes a holistic optimization procedure, which combines the concrete mixture design and structural simulations in a joint, forward workflow that we ultimately seek to invert. In this manner, new mixtures beyond standard ranges can be considered. Any design effort should account for the presence of uncertainties which can be aleatoric or epis- temic as when data is used to calibrate physical models or identify models that fill missing links in the workflow. Inverting the causal relations established poses several challenges especially when these involve physics-based models which most often than not do not provide derivatives/sensitivities or when design constraints are present. To this end, we advocate Variational Optimization, with pro- posed extensions and appropriately chosen heuristics to overcome the aforementioned challenges. The proposed methodology is illustrated using the design of a precast concrete beam with the objective to minimize the global warming potential while satisfying a number of constraints associated with its load-bearing capacity after 28days according to the Eurocode, the demoulding time as computed by a complex nonlinear Finite Element model, and the maximum temperature during the hydration.

FAIR (findable, accessible, interoperable and reusable) data usage is one of the main principals that many of the research and funding organizations include in their strategic plans, which means that following the main principals of FAIR data is required in many research projects. The definition of data being FAIR is very general. When implementing that for a specific application or project or even setting a standardized procedure within a working group, a company or a research community, many challenges arise. In this contribution, an overview about our experience with different methods and tools is outlined.

We begin with a motivation on potential use cases for the application of FAIR data with increasing complexity starting from a reproducible research paper over collaborative projects with multiple participants such as Round-Robin tests up to data-based models within standardization codes, applications in machine learning or parameter estimation of physics-based simulation models.

In a second part, different options for structuring the data (including metadata schema) are discussed. The first one is the openBIS system, which is an open-source lab notebook and PostgreSQL based data management system. A second option is a semantic representation using RDF based on ontologies for the domain of interest.

In a third section, requirements for workflow tools to automate data processing are discussed and their integration into reproducible data analysis is presented with an outlook on required information to be stored as metadata in the database.

Finally, the presented procedures are exemplarily demonstrated for the calibration of a temperature dependent constitutive model for additively manufactured mortar. A metadata schema for a rheological measurement setup is derived and implemented in an openBIS database. After a short review of a potential numerical model predicting the structural build-up behavior, the automatic workflow to use the stored data for model parameter estimation is demonstrated.

OTTR is a language for representing ontology modeling patterns, which enables to build ontologies or knowledge bases by instantiating templates. Thereby, particularities of the ontological representation language are hidden from the domain experts, and it enables ontology engineers to, to some extent, separate the processes of deciding about what information to model from deciding about how to model the information, e.g., which design patterns to use. Certain decisions can thus be postponed for the benefit of focusing on one of these processes. To date, only few works on ontology engineering where ontology templates are applied are described in the literature. In this paper, we outline our methodology and report findings from our ontology engineering activities in the domain of Material Science. In these activities, OTTR templates play a key role. Our ontology engineering process is bottom-up, as we begin modeling activities from existing data that is then, via templates, fed into a knowledge graph, and it is top-down, as we first focus on which data to model and postpone the decision of how to model the data. We find, among other things, that OTTR templates are especially useful as a means of communication with domain experts. Furthermore, we find that because OTTR templates encapsulate modeling decisions, the engineering process becomes flexible, meaning that design decisions can be changed at little cost.

To accelerate the growth of Industry 4.0 technologies, the digitalization of mechanical testing laboratories as one of the main data-driven units of materials processing industries is introduced in this paper. The digital lab infrastructure consists of highly detailed and standard-compliant materials testing knowledge graphs for a wide range of mechanical testing processes, as well as some tools that enable the efficient ontology development and conversion of heterogeneous materials’ mechanical testing data to the machine-readable data of uniform and standardized structures. As a basis for designing such a digital lab, the mechanical testing ontology (MTO) was developed based on the ISO 23718 and ISO/IEC 21838-2 standards for the semantic representation of the mechanical testing experiments, quantities, artifacts, and report data. The trial digitalization of materials mechanical testing lab was successfully performed by utilizing the developed tools and knowledge graph of processes for converting the various experimental test data of heterogeneous structures, languages, and formats to standardized Resource Description Framework (RDF) data formats. The concepts of data storage and data sharing in data spaces were also introduced and SPARQL queries were utilized to evaluate how the introduced approach can result in the data retrieval and response to the competency questions. The proposed digital materials mechanical testing lab approach allows the industries to access lots of trustworthy and traceable mechanical testing data of other academic and industrial organizations, and subsequently organize various data-driven research for their faster and cheaper product development leading to a higher performance of products in engineering and ecological aspects.

Smart Materials (SMat) promise to open new opportunities in the area of Intelligent Environments (IE), whether as part of dedicated smart devices or as the fabric constituting everyday appliances and building infrastructure. Through the use of ontologies both IE engineers and the IEs themselves can be aware of, and predict, how novel configurable and changing materials react under different conditions. In contrast to conventional Smart Objects, however, as computational software/hardware-systems, lending themselves to the object-oriented perspective of conventional ontology specification languages, SMat and IE in the wider sense require a perspective focussing on extended spaces and numerical domains. Both are known to be problematic in terms of usability and computational complexity for the traditional object-oriented languages, with even very basic notions already leading into undecidability. Context Logic (CL), in contrast, is a formalism specialized for these domains. This paper demonstrates how terminology from this area involving extended spaces and numerical domains can be modeled in CL.

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.

Dielectric Elastomer (DE) transducers are characterized by their geometrical dimensions and in particular by the properties of the elastomer and electrode materials. Therefore, in addition to dimensions, it is advantageous to consider optimization of material properties to fulfill transducer requirements, such as blocking force, free stroke, or response time. A big challenge in describing the properties of DE materials deals with utilizing different but commonly used hyperelastic material models and their parameters, which differ in complexity and corresponding model errors. Thus, determined material parameters are not necessarily consistent. In addition, parameters are depending on the measurement method, its conditions and the samples themselves. All of this leads to heterogeneous datasets making data access more complicated and in certain cases impossible for users. To overcome this, OBDA (ontology-based data access) approaches have been proven to access these heterogeneous datasets individually and efficiently and to gain the relevant information with the help of an ontology. Within a research project funded by the Federal Ministry of Education and Research, an extended OBDA approach is developed: OBDMA (ontology-based data and model access) combines data access with model-based working steps. While the joint project considers four different smart material classes, this paper focuses on dielectric materials and their transducers, in particular the development of methods to handle hyperelastic material models and their parameters. The various possibilities of material models and parameter identification methods are discussed on the basis of a measurement curve. Finally, the working principle and the advantages of the OBDMA system are demonstrated by means of a representative DE use case.

In recent years, the design and development of materials are strongly interconnected with the development of digital technologies. In this respect, efficient data management is the building block of material digitization and, in the field of materials science and engineering (MSE), effective solutions for data standardization and sharing of different digital resources are needed. Therefore, ontologies are applied that represent a map of MSE concepts and relationships between them. Among different ontology development approaches, graphical editing based on standard conceptual modeling languages is increasingly used due to its intuitiveness and simplicity. This approach is also adopted by the Materials-open-Laboratory project (Mat-o-Lab), which aims to develop domain ontologies and method graphs in accordance with testing standards in the field of MSE. To suit the actual demands of domain experts in the project, Ontopanel was created as a plugin for the popular open-source graphical editor diagrams.net to enable graphical ontology editing. It includes a set of pipeline tools to foster ontology development in diagrams.net, comprising imports and reusage of ontologies, converting diagrams to Web Ontology Language (OWL), verifying diagrams using OWL rules, and mapping data. It reduces learning costs by eliminating the need for domain experts to switch between various tools. Brinell hardness testing is chosen in this study as a use case to demonstrate the utilization of Ontopanel.

An ontology for the structured storage, retrieval, and analysis of data on lithium-ion battery materials and electrode-to-cell production is presented. It provides a logical structure that is mapped onto a digital architecture and used to visualize, correlate, and make predictions in battery production, research, and development. Materials and processes are specified using a predetermined terminology; a chain of unit processes (steps) connects raw materials and products (items) of battery cell production. The ontology enables the attachment of analytical methods (characterization methods) to items. Workshops and interviews with experts in battery materials and production processes are conducted to ensure that the structure is conformable both for industrial-scale and laboratory-scale data generation and implementation. Raw materials and intermediate products are identified and defined for all steps to the final battery cell. Steps and items are defined based on current standard materials and process chains using terms that are in common use. Alternative structures and the connection of the ontology to other existing ontologies are discussed. The contribution provides a pragmatic, accessible way to unify the storage of materials-oriented lithium-ion battery production data. It aids the linkage of such data with domain knowledge and the automation of data analysis in production and research.

Solutions for the generation of FAIR (Findable, Accessible, Interoperable, and Reusable) data and metadata in experimental tribology are currently lacking. Nonetheless, FAIR data production is a promising path for implementing scalable data science techniques in tribology, which can lead to a deeper understanding of the phenomena that govern friction and wear. Missing community-wide data standards, and the reliance on custom workflows and equipment are some of the main challenges when it comes to adopting FAIR data practices. This paper, first, outlines a sample framework for scalable generation of FAIR data, and second, delivers a showcase FAIR data package for a pin-on-disk tribological experiment. The resulting curated data, consisting of 2,008 key-value pairs and 1,696 logical axioms, is the result of (1) the close collaboration with developers of a virtual research environment, (2) crowd-sourced controlled vocabulary, (3) ontology building, and (4) numerous – seemingly – small-scale digital tools. Thereby, this paper demonstrates a collection of scalable non-intrusive techniques that extend the life, reliability, and reusability of experimental tribological data beyond typical publication practices.

Establishing a fundamental understanding of the nature of materials via computational simulation approaches requires knowledge from different areas, including physics, materials science, chemistry, mechanical engineering, mathematics, and computer science. Accurate modeling of the characteristics of a particular system usually involves multiple scales and therefore requires the combination of methods from various fields into custom-tailored simulation workflows. The typical approach to developing patch-work solutions on a case-to-case basis requires extensive expertise in scripting, command-line execution, and knowledge of all methods and tools involved for data preparation, data transfer between modules, module execution, and analysis. Therefore multiscale simulations involving state-of-the-art methods suffer from limited scalability, reproducibility, and flexibility. In this work, we present the workflow framework SimStack that enables rapid prototyping of simulation workflows involving modules from various sources. In this platform, multiscale- and multimodule workflows for execution on remote computational resources are crafted via drag and drop, minimizing the required expertise and effort for workflow setup. By hiding the complexity of high-performance computations on remote resources and maximizing reproducibility, SimStack enables users from academia and industry to combine cutting-edge models into custom-tailored, scalable simulation solutions.

The amount of data generated worldwide is constantly increasing. These data come from a wide variety of sources and systems, are processed differently, have a multitude of formats, and are stored in an untraceable and unstructured manner,predominantly in natural language in data silos. This problem can be equally applied to the heterogeneous research data from materials science and engineering. In this domain, ways and solutions are increasingly being generated to smartly link material data together with their contextual information in a uniform and well-structured manner on platforms, thus making them discoverable, retrievable, and reusable for research and industry. Ontologies play a key role in this context. They enable the sustainable representation of expert knowledge and the semantically structured filling of databases with computer-processable data triples.

Additive Manufacturing (AM), for the case of metals, is a technology developed to create 3D products by following a layer-by-layer welding procedure. In this work, the tensile behavior of wire arc additively manufactured mild steel is studied experimentally and numerically. The microstructure of the metal is strongly influenced by the AM process that involves several heating and cooling cycles; therefore, it is first analyzed with optical microscopy, scanning electron microscopy, energy-dispersive X-ray spectroscopy and X-ray diffraction to identify the different phases and to extract the grain properties. With this information, two approaches are used to build the Representative Volume Element, which will be part of a multi-scale material model. The first approach constitutes a synthetic generation of grains according to a Voronoi Tessellation and the second one an image-based representation. Afterwards, a virtual tensile test for the determination of the stress–strain relation of the material is performed, which is later compared with the measurements of a real tensile test carried out on several specimens that were obtained using the wire arc additive manufacturing technique.

It can be observed that the influence of the welding direction on the stiffness and the ductility of the additively manufactured steel product is rather low, yielding similar results in both parallel and perpendicular directions. Additionally, a softening behavior of the material is noticed.