IUC17 Ontologies for defects in crystals

← Back to Participant Projects and Use Cases

Main Task Area: TA-OMS
Other related Task Areas: TA-WSD, TA-CI
Possible connections within NFDI: NFDI4Ing
Material/Data: Single- and polycrystalline materials/metals including superalloys and HEAs / Simulation data as well as postprocessed microscopy data
Main Success Scenario: Users can describe the defect structure with a defined vocabulary and quantitative mathematical representation that is comparable between experiments and transferable to simulations
Added value for the MatWerk community: A consistent and standardized description of crystalline structures and defects that can easily be extended and adjusted

Main requirements

  • Metadata store
  • Software tools for creating and visualizing ontologies

Related Participant Projects


This IUC will test if a certain class of metadata and ontologies describing crystalline structures and crystalline defects(such as point defects, line defects, area and volume defects) and their temporal evolution are well designed and applicable for different types of simulations, experiments and microscopy. A representation of such defects and structures is at the heart of many studies or investigations conducted MatWerk. Therefore, it is important that such an ontology works well for all relevant fields and methods, even if many other more complex properties and relations strongly differ across different PPs or other applications. For this, specialized ontologies are needed, which, however, still should contain the basic ontology for crystallography and crystalline defects. Furthermore, this IUCT benefits from a close relation with IUC12 for ensuring/testing if the crystalline ontology can be aligned other, existing ontologiesfor crystallographic structures.