The Collaborative Research Centre (CRC/SFB) 1394 is a participant project of NFDI-MatWerk and dedicated to a comprehensive exploration of defects in materials and their consequential influence on material properties. The overarching objective is the development of defect phase diagrams, analogous to thermodynamic bulk phase diagrams, which succinctly delineates the impact of defect phases on materials relative to the chemical potential.

The construction of such a defect phase diagram presents a significant challenge, requiring the integration of an extensive array of experimental data with corresponding outcomes from theoretical models and computer simulations. A diverse range of scientific instruments and processes as well as computational simulation techniques is employed. The ensuing challenge addressed in the infrastructure use-case IUC04 of NFDI-MatWerk is the harmonization of the data generated by these instruments and tools, often in bespoke and proprietary formats, and capturing both the data and associated metadata efficiently.

Subsequently, the objective is to establish automated and reproducible workflows across diverse collaborative groups to promote interdisciplinary research. While a range of atomistic and related simulations can be performed efficiently in tools such as pyiron, the management of physical samples, automatic extraction of pertinent metadata from diverse files generated by scientific instruments, and a web-based interface facilitating the efficient entry of experimental information are in themselves formidable operational challenges. These need to be addressed before workflows can be established across the various research groups that form the collaboration. As the final step in the analysis chains, the construction of the defect phase diagrams then combines all results and data, both experimental and theoretical, from the individual research groups.

This presentation summarises the current status and future vision of the Research Data Management (RDM) infrastructure for CRC/SFB 1394. The RDM system is centred around the openBIS laboratory information system and electronic lab notebook, utilising Coscine for data storage and pyiron for atomistic simulations and the construction of the defect phase diagram. The presentation will highlight the technical solutions developed to address the above challenges, and the specific solutions for constructing defect phase diagrams