Publications

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.

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.