A Unified Data Schema of Microstructure Evolution Enabling Multi-Tool Workflows of Materials Processing Simulations

A major challenge in microstructure modelling arises from the different ways simulation tools store and represent data, making it difficult to seamlessly integrate outputs from different platforms into one workflow. This research addresses this issue by presenting the development and implementation of a unified microstructure data schema to bridge different simulation tools such as Kanapy, OpenPhase, DAMASK, and commercial finite-element packages, thereby enabling seamless multi-tool workflows for studying microstructure evolution. Built with Pyiron-workflow, the workflow integrates (i) acquisition of microstructure data from two- or three-dimensional characterization of material samples; (ii) extraction of statistical microstructure descriptors in Kanapy and reconstruction of statistically equivalent synthetic three-dimensional representative volume elements (RVE); (iii) export of the RVE in the unified data schema to finite-element, phase-field, and crystal-plasticity solvers to simulate thermo-mechanical processing, recrystallization, and mechanical testing; and (iv) automatic remapping of spatio-temporal simulation outputs onto the Kanapy schema to produce FAIR four-dimensional datasets that retain spatial registration, field output, and metadata. The common schema enables loss-free exchange of experimental and simulated data, creating a continuous digital thread from microstructure reconstruction to property prediction.