Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows

TL;DR

Defect phase diagrams map the most stable defect states as a function of chemical potential $\mu$ and enable materials design at the atomic scale. The paper presents an integrated RDM infrastructure that connects heterogeneous experimental and simulation data across distributed groups via openBIS as an electronic laboratory notebook–laboratory information management system core and a companion application for cloud storage, automated metadata extraction, and provenance visualization. Key contributions include tailored openBIS schemas for samples, instruments, and protocols; QR-code sample tracking; extended provenance graphs; metadata parsers for vendor formats; and automated reports and baseline analyses that improve reproducibility. This approach accelerates the construction of defect phase diagrams and supports end-to-end traceability and reuse across institutions.

Abstract

Defect phase diagrams provide a unified description of crystal defect states for materials design and are central to the scientific objectives of the Collaborative Research Centre (CRC) 1394. Their construction requires the systematic integration of heterogeneous experimental and simulation data across research groups and locations. In this setting, research data management (RDM) is a key enabler of new scientific insight by linking distributed research activities and making complex data reproducible and reusable. To address the challenge of heterogeneous data sources and formats, a comprehensive RDM infrastructure has been established that links experiment, data, and analysis in a seamless workflow. The system combines: (1) a joint electronic laboratory notebook and laboratory information management system, (2) easy-to-use large-object data storage, (3) automatic metadata extraction from heterogeneous and proprietary file formats, (4) interactive provenance graphs for data exploration and reuse, and (5) automated reporting and analysis workflows. The two key technological elements are the openBIS electronic laboratory notebook and laboratory information management system, and a newly developed companion application that extends openBIS with large-scale data handling, automated metadata capture, and federated access to distributed research data. This integrated approach reduces friction in data capture and curation, enabling traceable and reusable datasets that accelerate the construction of defect phase diagrams across institutions.

Figures (18)

• Figure 1: Example of (meta)stable defects of different dimensionalities as a function of chemical potential in $\mu$-phases with the two stoichiometric compositions $A_6 B_7$ and $A_7B_6$ as reference points. For a given type of defect, the atomic scale structure of the most stable configuration----the "defect phase"----changes, allowing the prediction as well as tailoring of the dominant lattice defects and the resulting material properties in alloys. Reprinted from gasper2025chemicallytailoredplanardefect, originally published under a CC BY 4.0 license.
• Figure 2: Example of a synthesis and characterisation workflow typically performed in the CRC. Devices and Consumables are indicated with a light blue border, and examples of data produced are indicated with an orange border. The thick black arrow highlights how one sample can undergo multiple processing and characterisation steps.
• Figure 3: Tailored openBIS setup for materials science. (a): ELN-LIMS graphical interface highlighting the (reusable) inventory of instruments, methods, and consumables visible to the researcher. (b): Examples of relevant object types displayed in the Admin GUI.
• Figure 4: The sample Object Type. Comparison of an experimental sample (a) and a computational sample (b), the dashed line highlights optional fields. Examples of how multiple samples can be linked through parent-child relationships (c).
• Figure 5: A view of the Vocabulary Browser in the ELN-LIMS GUI showcasing categories of experimental techniques.