Since the Stone Age the mastery of materials has always played a key role for societal and economic progress. Today the study of materials lies at the heart of the research field Materials Science & Engineering (MSE). This scientific discipline aims to characterize materials and study their processing and manufacturing with the ultimate goal to design materials with optimized properties and to maximize reusability at their end-of-life.
One challenge particular to MSE data is their inherent multiscale character. This is caused by the strongly heterogeneous microstructures present in virtually all materials, ranging from crystal defects at the atomistic level, through microscale secondary phases up to macroscale pores. Any process applied to a sample may change the material’s microstructure and, thereby, its complete mechanical and a substantial fraction of its functional performance.
Due to the vast number of different experimental, computational and analytical methods to reveal these dependencies, essentially every lab is presently developing its own data tools and “recipes”. This rapid but uncoordinated development hampers the digital transformation in MSE as well as the implementation of the FAIR principles. Therefore, the MSE-specific digital data space, as envisaged by NFDI-MatWerk, has to track the various highly complex dependencies of materials data while reducing the technological barriers within the community in order to enable synergies. To this end, NFDI-MatWerk envisages a materials ontology that is represented through a graph database infrastructure. This enables data sharing as well as highly performant, complex search queries and analysis runs over distributed and decentral data sources and presents an excellent basis for next generation AIs. The seamless integration of decentralized data and metadata, experimental and computational workflows and the materials ontology ensures maximum interoperability and reproducibility of the underlying research data processing.
The development of this infrastructure is a community-driven process. The data usage profiles of many Participant Projects from different sub-disciplines have been analyzed to identify the most relevant scientific scenarios within MSE. The resulting Infrastructure Use Cases are continuously guiding and challenging the development of our infrastructure. NFDI-MatWerk already today involves more than 80% of the MSE community, putting our stated goal of having “everyone on board” after the start of the project well within reach. As our recent survey revealed, the community regards NFDI-MatWerk as a unique chance to bundle the numerous individual materials data activities into a Digital Materials Knowledge Environment, therewith boosting the scientific productivity and satisfaction of each individual researcher within MSE.
The most important objectives of NFDI-MatWerk are represented by Task Areas (TAs) and are as follows:
- To place the individual materials scientist into the center of our efforts by integration and inclusion of all stakeholders, including in the decision-making processes, and the vivid exchange of opinions, ideas and experience within our community. It further comprises important education and training aspects. This will be realized amongst others through the creation of collaborative platforms, a large number of interactive workshops and an annual conference. Task Area Community Interaction (TA-CI) focuses on these objectives.
- To provide a reliable digital platform enabling the digital representation of materials data and MSE-specific metadata: the Digital Materials Environment (DME); and to provide services to easily store, share, search, and analyze data and metadata while ensuring data integrity, provenance, and authorship. This will be achieved by Task Area Materials Data Infrastructure (TA-MDI).
- To develop a software framework of the DME that allows the users to easily share workflows in processing environments, to implement automated protocols for experimental and modelling studies with widespread MSE tools and, therewith, to unite workflows with the underlying materials data. This is the domain of our Task Area Workflows and Software Development (TA-WSD).
- To provide and integrate a unified materials ontology, including private materials ontologies for homegrown tools; to implement a MSE knowledge graph by which data characterized via their metadata becomes findable, accessible, as well as reusable. We have dedicated the Task Area Ontologies for Materials Sciences (TA-OMS) to this objective.
- To allow for a community-driven strategic development towards a digital transformation of MSE: This requires continuously analyzing the state, drawing conclusions, developing strategies, shaping respective measures, and by controlling the effectiveness of the implementations. This will be realized in our Task Area Strategy Development (TA-SD).