Metallic systems modelling and characterization

Objective

The objective of this pilot chain is to demonstrate how experimental characterization and computational modelling can be combined to study metallic systems. The chain connects materials testing, structural or microstructural analysis, modelling and preparation of reusable outputs.

The pilot is intended to support research groups working on alloys, welded or processed metallic materials, functional metallic systems, mechanical behaviour, phase stability, microstructure-property relations or performance assessment under specific operating conditions.

Workflow description

The workflow starts with the definition of a metallic material system and the research or engineering question to be addressed. This may include mechanical behaviour, phase composition, microstructure evolution, magnetic properties, thermal stability or structure-property relations.

Experimental characterization provides information about the material state, properties or performance. Computational modelling or data analysis is then used to interpret the results, compare scenarios, predict behaviour or support material design decisions.

The final stage includes preparation of structured outputs: experimental results, modelling data, interpretation notes, metadata and links to the relevant facility, resource and service pages. The workflow should be documented in a way that supports reproducibility, reuse and future service-based access.

Expected outputs

The expected outputs include modelling results, experimental characterization data, structure-property interpretation, metadata records, README documentation, provenance information and repository-ready FAIR data packages for computational and experimental materials datasets.

The pilot chain should produce:

- a structured description of the metallic material system;

- testing or characterization data linked to methods and facilities;

- modelling or simulation outputs linked to the research question;

- interpretation of structure-property relations;

- metadata describing material, method, parameters and outputs;

- a reusable workflow description;

- a candidate service description for the RI catalogue.

Inputs expected from partners

Partners are expected to provide a clearly defined metallic materials case, including material composition, processing history, sample description and the research question to be addressed.

The minimum input package should include:

- material name, composition and sample description;

- information on processing, treatment or preparation history;

- available testing or characterization data;

- target properties or performance indicators;

- modelling or simulation task, if applicable;

- relevant standards, reference values or publications;

- contact person responsible for scientific interpretation.

For FAIR preparation, partners should also provide information on data ownership, preferred licence, publication restrictions and possible links to related datasets or publications.

Readiness notes and next actions

The current readiness level is suitable for a pilot demonstrator, especially where experimental facilities and modelling expertise are already available within the consortium.

The main missing elements are a harmonised metadata profile for metallic materials characterization, a template for connecting experimental and modelling outputs, and a common approach to documenting structure-property relations.

Next actions include aligning experimental and computational metadata, linking modelling workflows with characterization outputs, preparing reusable README and FAIR checklist templates, and testing repository deposit through DataverseUA for one representative metallic materials case.