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).
| 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) |
| 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 |
NFDI-MatWerk
Funded by the German Research Foundation (DFG) under the National Research Data Infrastructure – NFDI 38/1 – 460247524
NFDI-MatWerk
Funded by the German Research Foundation (DFG) under the National Research Data Infrastructure – NFDI 38/1 – 460247524
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