OptiMic: A tool to generate optimized polycrystalline microstructures for materials simulations

SoftwareX, vol. 15, pp. 100708

Abstract

Polycrystal microstructures, with their distinct physical, chemical, structural and topological entities, play an important role in determining the effective properties of materials. Particularly for computational studies, the well-known Voronoi tessellation technique is regularly used for obtaining microstructures. Standard Voronoi tessellations, however, exhibit statistics that are generally far removed from those in real microstructures. Nevertheless, such tessellations can be optimized to obtain certain key features and statistics seen in real microstructures. In this work, we develop the open-source software package OptiMic that enables the generation of optimized microstructures for both finite element as well as atomistic simulations. OptiMic allows for both monodispersive grains as well as irregular grains obtained currently via Voronoi tessellations. These initial microstructures can then be optimized to reflect desired statistical features. A key feature of the tool is that it gives the user extensive control on the optimization process via customizable cost functions. The software currently performs tessellations with the Voronoi method and can be easily extended to include other methods like grain-growth, phase-field etc.

Authors 3

1. Prince Henry Serrao

   TU Bergakademie Freiberg

   Affiliation as printed

   Micromechanical Materials Modeling (MiMM), Institute of Mechanics and Fluid Dynamics, TU Bergakademie Freiberg, Lampadiusstraße 4, 09599 Freiberg, Germany

2. Stefan Sandfeld Aachen Chair of Materials Data Science and Materials Informatics Faculty 5 – Georesources and Materials Engineering

   RWTH Aachen University · Forschungszentrum Jülich · TU Bergakademie Freiberg

   Affiliation as printed

   Chair of Materials Data Science and Materials Informatics, Faculty 5 – Georesources and Materials Engineering, RWTH Aachen University, 52056 Aachen, Germany

   Institute for Advanced Simulation – IAS-9: Materials Data Science and Informatics, Forschungszentrum Juelich GmbH, 52425 Juelich, Germany

   Micromechanical Materials Modeling (MiMM), Institute of Mechanics and Fluid Dynamics, TU Bergakademie Freiberg, Lampadiusstraße 4, 09599 Freiberg, Germany

3. Aruna Prakash corresponding

   TU Bergakademie Freiberg

   Affiliation as printed

   Micromechanical Materials Modeling (MiMM), Institute of Mechanics and Fluid Dynamics, TU Bergakademie Freiberg, Lampadiusstraße 4, 09599 Freiberg, Germany