PMD takes part in symposium M04: Digital Materials: Experiments, simulation workflows, ontologies and interoperability
Materials Science and Engineering is undergoing a major shift of paradigms towards more efficient digitalization. Integration and reuse of data and knowledge from synthesis, production, characterization as well as of modelling activities open new perspectives for innovation. Emerging fields of Materials Informatics employing tools as machine learning, big-data applications, statistical inference and Integrated Computational Materials Engineering (ICME) allow discovering new compositions and processes tailored to producing materials with specific properties and microstructures. Efficient modeling and simulation of materials engineering processes is based on large amounts of heterogeneous experimental and simulation data. This data captures multiple scales of microstructures and the diversity of relevant physical concepts such as thermodynamics, kinetics, functional and mechanical properties as well as metadata on materials history, data origin and provenance.
A key to the digitalization of materials and to enable leveraging the advantages and opportunities of the digital age is an interoperable digital representation of materials and processes. An appropriate management of materials data requires the use of FAIR principles (findable, accessible, interoperable, and reusable). Digital workflows ensure the unity of materials data and used simulation protocols. They connect individual software tools, automatize the storage and curation of final simulation results as well as relevant intermediated steps and can, therewith, ensure the reproducibility of computational procedures. Ontologies are essential for formally representing universal materials science concepts, their interrelationships, and workflows. Application ontologies enhance identification, data integration and fully fledged complex simulation workflows. This will improve explainability and validation of real-life and simulated process designs. A unique identification and elucidation of entities and relations is required to meet the FAIR principles.
In this symposium, we call for an open discussion and exchange about the recent technical and scientific challenges involved in developing an interoperable representation of materials and processes. These include recent developments of ontologies, materials data schemas and software solutions that allow representation and integration of workflows, processes and materials in a digitalized manner. @hickel @henkbirkholz @pedroportella