Journal Article

FZJ-2021-06131

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png OptiMic: A tool to generate optimized polycrystalline microstructures for materials simulations

Serrao, P. H. ; Sandfeld, S.FZJ* ; Prakash, A. (Corresponding author)

2021
Elsevier Amsterdam [u.a.]

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Please use a persistent id in citations: http://hdl.handle.net/2128/33770  doi:10.1016/j.softx.2021.100708

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.

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Contributing Institute(s):

1. Materials Data Science and Informatics (IAS-9)

Research Program(s):

1. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)
2. MuDiLingo - A Multiscale Dislocation Language for Data-Driven Materials Science (759419) (759419)

Appears in the scientific report 2022

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