ELAS3D-Xtal: An OpenMP-accelerated crystal elasticity solver with automated experiment-driven microstructure generation
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arXiv
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| Format: | Preprint |
| Publié: |
2026
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| _version_ | 1866911430622576640 |
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| author | Jeong, Juyoung Sundararaghavan, Veera |
| author_facet | Jeong, Juyoung Sundararaghavan, Veera |
| contents | This paper introduces ELAS3D-Xtal, a high-performance Fortran/OpenMP upgrade of the NIST ELAS3D voxel-based finite element solver for computing 3D elastic fields in polycrystals with defects. The code supports crystal anisotropy by precomputing rotated stiffness tensors from user-specified orientations and solves the equilibrium problem with a matrix-free, OpenMP-parallel preconditioned conjugate-gradient (PCG) method using a point-block Jacobi preconditioner. On a single shared-memory multicore PC, OpenMP threading accelerates the baseline CG solver by ~10X, while the block-preconditioned CG solver achieves 53-61X speedup relative to the serial CG baseline for meshes from 100^3 to 500^3 voxels (scaling to domains up to 800^3 voxels). Accuracy is validated against the analytical Eshelby inclusion solution. ELAS3D-Xtal also integrates microstructure construction, including statistically calibrated polycrystal generation via spatial filtering and parallel voxel-to-grain assignment, direct pore insertion from XCT centroid/radius data, and texture assignment. Full-field phase, orientation, and stress outputs are written in HDF5 to enable scalable post-processing and defect-mechanics workflows. Applications are demonstrated for (i) anisotropy-controlled defect-scale stress fields and (ii) LPBF SS316L microstructures with gas, lack-of-fusion, and keyhole pore morphologies. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_07354 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | ELAS3D-Xtal: An OpenMP-accelerated crystal elasticity solver with automated experiment-driven microstructure generation Jeong, Juyoung Sundararaghavan, Veera Materials Science This paper introduces ELAS3D-Xtal, a high-performance Fortran/OpenMP upgrade of the NIST ELAS3D voxel-based finite element solver for computing 3D elastic fields in polycrystals with defects. The code supports crystal anisotropy by precomputing rotated stiffness tensors from user-specified orientations and solves the equilibrium problem with a matrix-free, OpenMP-parallel preconditioned conjugate-gradient (PCG) method using a point-block Jacobi preconditioner. On a single shared-memory multicore PC, OpenMP threading accelerates the baseline CG solver by ~10X, while the block-preconditioned CG solver achieves 53-61X speedup relative to the serial CG baseline for meshes from 100^3 to 500^3 voxels (scaling to domains up to 800^3 voxels). Accuracy is validated against the analytical Eshelby inclusion solution. ELAS3D-Xtal also integrates microstructure construction, including statistically calibrated polycrystal generation via spatial filtering and parallel voxel-to-grain assignment, direct pore insertion from XCT centroid/radius data, and texture assignment. Full-field phase, orientation, and stress outputs are written in HDF5 to enable scalable post-processing and defect-mechanics workflows. Applications are demonstrated for (i) anisotropy-controlled defect-scale stress fields and (ii) LPBF SS316L microstructures with gas, lack-of-fusion, and keyhole pore morphologies. |
| title | ELAS3D-Xtal: An OpenMP-accelerated crystal elasticity solver with automated experiment-driven microstructure generation |
| topic | Materials Science |
| url | https://arxiv.org/abs/2602.07354 |