The Project
NFDI-MatWerk Structure
Infrastructure Use Cases
IUC09

Overview

Main requirements:

  • Workflows on processing measured data (e.g., detector hit positions, time-of-flight per ion from atom-probe tomography, APT) into atomic positions and chemical species including all metadata with contextualization (e.g., sample preparation, electric field) (FAIRmat)
  • Workflows on processing atomic data from experiment (e.g. APT) or simulations (e.g. large-scale molecular-dynamics simulations) into elements of the microstructure including all metadata with contextualization (e.g. simulation details, defect-detection algorithms) (NFDI-MatWerk)
  • Close interaction with device software via open-source parsers and with simulation software (e.g. OVITO (Open Visualization Tool)) with APIs (Application Programming Interfaces)
  • Machine learning/statistical analysis of measured and simulated atomistic data for detection and interpretation of elements of the microstructure elements, particularly point defects, planar faults, dislocations, and interfaces
  • Interface between formats and queries of (meta)data in FAIRmat and NFDI-MatWerk
  • Ontology matching between both communities
Main Task Area: TA-WLE
Other related Task Areas: TA-SAI
Possible connections within NFDI: FAIRmat II: Task E.2 Data Federation and Integration, Task D.1 Data Model and Standards and G3 Interconnectivity
Material/Data: Experimental characterization and atomistic simulation of material microstructures
Main Success Scenario:Through the analysis workflows of the measured or simulated atomistic data, users get more precise information and a deeper understanding of their results, with regard to the formation and interplay of the different elements of the microstructure. 
Added value for the MatWerk community: Workflows and software tools are designed in coordination with FAIRmat such that the exchange of data, metadata, ontologies, and concepts for data curation between the two NFDI consortia is ensured without loss of information. In this way, both consortia can mutually benefit from ongoing improvements in the infrastructure for condensed-matter physics (FAIRmat) and the interpretation of microstructure data (NFDI-MatWerk).

Developed Solutions (selection)

Software and Workflows

Demonstrator

  • Demonstrator of IUC09: Link

Related Participant Projects

All Infrastructure Use Cases

NFDI-MatWerk
Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI 38/1 – project number 460247524.

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