IUC04

Motivation

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).

Overview

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

Goals

Model-Driven Data Collection: Implement a framework for collecting experimental and computational data to construct defect phase diagrams, guided by newly established simulation protocols.
Integrate and Attribute Data: Attribute thermo-chemo-structural data to specific defect types, characters, and states, ensuring a comprehensive data set for defect phase diagrams.
Facilitate Data Visualization: Develop methods to visualize defect phase diagrams from multidisciplinary perspectives, including atomic configurations, chemical potentials, and material properties.
Combine Theoretical and Experimental Workflows: Create workflows that integrate theoretical and experimental structural data of defects for constructing defect phase diagrams.
Support Multiscale Simulation: Implement multiscale simulation techniques to model the multiphysics data involved in defect phase diagrams.
Establish Adaptive Databases: Develop adaptive databases for handling high-dimensional data structures with sparse data, relevant to defect phase diagrams.
Implement Electronic Lab Books: Utilize electronic lab books for capturing and managing defect data throughout the research process.

Architecture of Solutions

Discover each data management component of IUC04 in its architecture.

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. 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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