Authors

Yousef Rezek, Alexander Hartmaier

Affiliation

ICAMS, Ruhr-Universität Bochum, Germany

Abstract

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 practical data schema for integrating multiple simulation tools, as for example Kanapy, OpenPhase, DAMASK or commercial finite element packages, to study microstructure evolution. The primary aim of this integration is to enable structured data exchange across these tools, thereby fostering complex workflows of materials processing simulations.

To achieve this, a Pyiron-based workflow has been developed, which integrates (i) the quantitative analysis of micrographs of surfaces of real material samples, (ii) reconstruction of statistically equivalent synthetic microstructures in form of three-dimensional representative volume elements, (iii) performing heat-treatment simulations, and (iv) using the finite-element crystal-plasticity method to predict mechanical properties of the processed microstructure.

Due to the unified microstructure data schema, results from experimental microstructure characterization and different simulation tools can be seamlessly exchanged across the different platforms, creating a continuous simulation chain from microstructure reconstruction to property prediction. These outcomes validate the data schema concept for coordinating multi-tool simulations. However, further refinement and optimization of the workflow are required to improve efficiency and fully realize its potential for advanced materials modelling.