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

TL;DR

OptiMic is an open-source software tool that generates and optimizes polycrystalline microstructures to better match real material statistics for simulations, offering extensive customization and potential for future method integration.

Contribution

This work introduces OptiMic, a flexible tool for generating and optimizing microstructures with customizable features, improving upon standard Voronoi tessellations for materials simulations.

Findings

OptiMic can produce microstructures with realistic statistical features.

The software allows extensive user customization of the optimization process.

It supports both finite element and atomistic simulation microstructures.

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.