Digital Transformation in Materials Science: A User Journey of Nanoindentation, Image Analysis and Simulations

Data Science Journal, vol. 24

Abstract

A robust digital infrastructure, built upon overarching frameworks and software tools, is essential for the ongoing digital transformation in materials science and engineering. This user journey demonstrates the seamless integration of distinct technical solutions for data handling and analysis, enabling (a) the pursuit of a specific scientific question and (b) adherence to FAIR principles. The scientific study selected for this user journey focuses on comparing different measures of the elastic modulus of a typical engineering material. The user journey involves three research groups replicating real-world collaborative research scenarios. Specifically, it integrates existing digital solutions for experimental data management (PASTA-ELN), simulation workflow execution (pyiron), and image processing workflow execution (Chaldene). Within the auxiliary data management workflow, generated data and metadata are systematically stored in repositories, with metadata aligned to the MatWerk Ontology. Key insights from this user journey include lessons learned from scientists’ perspectives and recommendations for improvement, such as machine-readable experimental protocols, standardized workflow representation, and automated metadata extraction.

Authors 11

1. Hanna Tsybenko

   Forschungszentrum Jülich

   Affiliation as printed

   Forschungszentrum Jülich, Institute of Energy Materials and Devices - Structure and Function of Materials (IMD-1), 52425 Jülich

2. Sarath Kumar Menon

   Max-Planck-Institut für Nachhaltige Materialien

   Affiliation as printed

   Max Planck Institute for Sustainable Materials (MPI-SusMat), Computational Materials Design

3. Fei Chen

   German Research Centre for Artificial Intelligence

   Affiliation as printed

   German Research Center for Artificial Intelligence (DFKI)

4. Abril Azócar Guzmán

   Forschungszentrum Jülich

   Affiliation as printed

   Forschungszentrum Jülich, Institute for Advanced Simulation - Materials Data Science and Informatics (IAS-9)

5. Katharina M. E. Grünwald Aachen IT centre

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University, IT Center

6. Steffen Brinckmann corresponding

   Forschungszentrum Jülich

   Affiliation as printed

   Forschungszentrum Jülich, Institute of Energy Materials and Devices - Structure and Function of Materials (IMD-1), 52425 Jülich

7. Tilmann Hickel

   Max-Planck-Institut für Nachhaltige Materialien · Max Planck Society · Federal Institute For Materials Research and Testing

   Affiliation as printed

   Max Planck Institute for Sustainable Materials (MPI-SusMat), Computational Materials Design; Materials Informatics, Bundesanstalt für Materialforschung und -prüfung

8. Tim Dahmen

   Hochschule Aalen · German Research Centre for Artificial Intelligence

   Affiliation as printed

   German Research Center for Artificial Intelligence (DFKI); Fakultät Elektronik und Informatik, Hochschule Aalen

9. Volker Hofmann

   Forschungszentrum Jülich

   Affiliation as printed

   Forschungszentrum Jülich, Institute for Advanced Simulation - Materials Data Science and Informatics (IAS-9)

10. Stefan Sandfeld

    Forschungszentrum Jülich

    Affiliation as printed

    Forschungszentrum Jülich, Institute for Advanced Simulation - Materials Data Science and Informatics (IAS-9)

11. Ruth Schwaiger

    Forschungszentrum Jülich

    Affiliation as printed

    Forschungszentrum Jülich, Institute of Energy Materials and Devices - Structure and Function of Materials (IMD-1), 52425 Jülich