3D Grain Structure Generation

3D Grain Structure Generation

UPXO supports two primary methods for generating 3D polycrystalline grain structures.

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Monte Carlo Grain Structure (MCGS3D)

MCGS3D extends the Potts model to three dimensions. The simulation produces a 3D voxelated grain structure evolving over Monte Carlo steps.

Key parameters:

• Grid size (nx, ny, nz)
• Number of grain orientations (Q)
• Number of Monte Carlo steps (MCS)
• Temperature (kT)
• Sampling intervals (time slices)

Entry point: src/upxo/demos/gschar/gschar2.ipynb

Custom algorithms: Custom growth rate functions can be implemented and passed to the MC engine. See ggrowth/make3d.py and algorithms/ for reference implementations.

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Voronoi Tessellation (VTGS3D)

3D Voronoi grain structures are generated from seed points using pyvoro. The resulting grain structure can be exported directly to FE mesh formats.

Entry point: src/upxo/pxtal/vortess3d.py

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Coming Soon

• 3D spatial gradient grain structures
• Lath/hierarchical microstructure generation
• Twin structure generation (pxtal/gs_twin_3d.py)