Extended defects such as interfaces and grain boundaries play a fundamental role in material behavior, from manufacturing (e.g. precipitation hardening, sintering, additive manufacturing) to degradation during lifetime (e.g. creep, corrosion). Thus, understanding and controlling the microstructure of a material, interfaces, and grain boundaries is of vital importance for materials property prediction and design. Simulations can provide a means to obtain interface properties for which experiments can be challenging.

Developments in simulation methods such as phasefield and machine-learned potentials have increased the capability to model polycrystalline materials and grain boundaries. However, the construction of atomistic models of polycrystalline materials, grain boundaries and interfaces for simulations can be laborious without proper tools.

This presentation demonstrates the microstructure and interface building capabilities of the MedeA software environment, highlighting new functionality and the integration into the multiscale simulation pipeline. We will demonstrate the Microstructure builder, a tool for building polycrystalline structures, and the Interface builder, which generates high-symmetry grain boundary models.