IUC04 Model driven data space exploration

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Mainly related to Task Areas: TA-WSD
Other related Task Areas: TA-OMS
Possible connections within NFDI: NFDI4Ing, FAIRmat
Material/Data: Mg-Al-Ca alloys / Thermodynamic and structural data of defects
Main Success Scenario: User can automatically generate defect phase diagrams that can be used to predict the performance of materials
Added value for the MatWerk community: General framework of model-driven thermodynamic databases that combine computation and experiment

Main requirements

  • Workflows combining theoretical and experimental structural data of defects
  • Adaptive databases for high dimensional data structures containing sparse data
  • Visualization (of thermodynamic dataspace from microstructure, chemical or mechanical perspective)
  • Multiscale simulation (of multiphysics data)
  • Electronic lab book (for defect data)

Related Participant Projects


Since defect phase diagrams are a novel concept in materials science, only a limited amount of thermo-chemo-structural data is currently available. They need to attributed to certain defect types, defect characters and defect states. The main purpose of the IUC is to ensure a model-driven (guided probing) collection of the relevant experimental and computational data to construct these diagrams and their post-processing according to newly established simulation protocols. The construction and visualization of the diagrams should reflect the multidisciplinary perspective on these diagrams (i.e., the perspective of atomic configurations, chemical potentials, and of materials properties).