From 17f97c6e38815b79b984f9616164fc494ce3c5a3 Mon Sep 17 00:00:00 2001 From: LenaScholz Date: Mon, 14 Sep 2026 10:37:19 +0200 Subject: [PATCH 1/9] Allow for orthotropic bulk in GBDiffusion material model --- include/material_models/thermal/GBDiffusion.h | 114 +++++++++++++----- 1 file changed, 86 insertions(+), 28 deletions(-) diff --git a/include/material_models/thermal/GBDiffusion.h b/include/material_models/thermal/GBDiffusion.h index a238146..92fbc34 100644 --- a/include/material_models/thermal/GBDiffusion.h +++ b/include/material_models/thermal/GBDiffusion.h @@ -9,7 +9,9 @@ * @brief Material model for grain boundary diffusion in polycrystals * * This model implements diffusion in a polycrystalline material, differentiating between - * bulk crystal diffusion (isotropic) and grain boundary diffusion (transversely isotropic). + * bulk crystal diffusion (orthotropic) and grain boundary diffusion (transversely isotropic). + * The grains are characterized by a unit quaternion defining the local orientation and can + * have diffeerent diffusion properties along the three main axes. * The grain boundaries are characterized by their normal vectors and can have different * diffusion properties parallel and perpendicular to the boundary plane. * @@ -19,27 +21,31 @@ * @details The model: * - Reads microstructure data containing grain boundaries from HDF5 files * - Supports uniform or material-specific diffusivity values - * - Handles bulk regions with isotropic diffusion (D_bulk) + * - Handles bulk regions with orthotropic diffusion (D_bulk_a, D_bulk_b, D_bulk_c) * - Handles grain boundaries with transversely isotropic diffusion (D_par, D_perp) * - Provides visualization of grain boundary normals in post-processing * * Required material parameters in JSON format: - * - GB_uniformity: Boolean flag for uniform GB properties + * - material_uniformity: Boolean flag for uniform grain and GB properties * - * When GB_uniformity is true (uniform properties): + * When material_uniformity is true (uniform properties): * { - * "GB_unformity": true, - * "D_bulk": 1.0, // Isotropic diffusion coefficient for all crystals + * "material_unformity": true, + * "D_bulk_a": 10.0, // Diffusion coefficient along first axis for all crystals + * "D_bulk_b": 5.0, // Diffusion coefficient along second axis for all crystals + * "D_bulk_c": 1.0, // Diffusion coefficient along third axis for all crystals * "D_par": 2.0, // Diffusion coefficient parallel to the grain boundary for all GBs * "D_perp": 0.5 // Diffusion coefficient perpendicular to the grain boundary for all GBs * } * - * When GB_unformity is false (tag-specific properties): + * When material_unformity is false (tag-specific properties): * { - * "GB_unformity": false, - * "D_bulk": [...], // Array of length (num_crystals + num_GB elements), but D_bulk is only used for crystals (0 to num_crystals) - * "D_par": [...], // Array of length (num_crystals + num_GB elements), but D_par is only used for GBs (num_crystals to num_crystals + num_GB) - * "D_perp": [...] // Array of length (num_crystals + num_GB elements), but D_perp is only used for GBs (num_crystals to num_crystals + num_GB) + * "material_unformity": false, + * "D_bulk_a": [...], // Array of length (num_crystals + num_GB elements), but D_bulk_a is only used for crystals (0 to num_crystals) + * "D_bulk_b": [...], // Array of length (num_crystals + num_GB elements), but D_bulk_b is only used for crystals (0 to num_crystals) + * "D_bulk_c": [...], // Array of length (num_crystals + num_GB elements), but D_bulk_c is only used for crystals (0 to num_crystals) + * "D_par": [...], // Array of length (num_crystals + num_GB elements), but D_par is only used for GBs (num_crystals to num_crystals + num_GB) + * "D_perp": [...] // Array of length (num_crystals + num_GB elements), but D_perp is only used for GBs (num_crystals to num_crystals + num_GB) * } */ class GBDiffusion : public ThermalModel, public LinearModel<1, 3> { @@ -48,19 +54,37 @@ class GBDiffusion : public ThermalModel, public LinearModel<1, 3> { : ThermalModel(reader) { try { - // Read num_crystals, num_GB and GBVoxelInfo from the microstructure dataset attributes + // Read num_crystals, num_GB, CrystalVoxelInfo and GBVoxelInfo from the microstructure dataset attributes H5::H5File file(reader.ms_filename, H5F_ACC_RDONLY); H5::DataSet ds = file.openDataSet(reader.ms_datasetname); ds.openAttribute("num_crystals").read(H5::PredType::NATIVE_INT64, &num_crystals); ds.openAttribute("num_GB").read(H5::PredType::NATIVE_INT64, &num_GB); - std::string json_text; - H5::Attribute attr = ds.openAttribute("GBVoxelInfo"); - H5::StrType strType = attr.getStrType(); - attr.read(strType, json_text); + std::string json_text_grain; + H5::Attribute attr_grain = ds.openAttribute("CrystalVoxelInfo"); + H5::StrType strType_grain = attr_grain.getStrType(); + attr_grain.read(strType_grain, json_text_grain); + std::string json_text_GB; + H5::Attribute attr_GB = ds.openAttribute("GBVoxelInfo"); + H5::StrType strType_GB = attr_GB.getStrType(); + attr_GB.read(strType_GB, json_text_GB); n_mat = num_crystals + num_GB; + + grain_quat = FANS_malloc(n_mat * 4); + auto grainInfo = json::parse(json_text_grain); + for (auto &kv : grainInfo.items()) { + int tag = kv.value().at("grain_tag").get(); + auto &ori = kv.value()["orientation_wxyz"]; + + // Rotation is defined via unit quaternion (w, x, y, z) + grain_quat[(tag) * 4] = ori[0].get(); + grain_quat[(tag) * 4 + 1] = ori[1].get(); + grain_quat[(tag) * 4 + 2] = ori[2].get(); + grain_quat[(tag) * 4 + 3] = ori[3].get(); + } + GBnormals = FANS_malloc(n_mat * 3); - auto gbInfo = json::parse(json_text); + auto gbInfo = json::parse(json_text_GB); for (auto &kv : gbInfo.items()) { int tag = kv.value().at("GB_tag").get(); auto &normal = kv.value()["GB_normal"]; @@ -69,23 +93,31 @@ class GBDiffusion : public ThermalModel, public LinearModel<1, 3> { GBnormals[(tag) * 3 + 1] = normal[1].get(); GBnormals[(tag) * 3 + 2] = normal[2].get(); } - GB_uniformity = reader.materialProperties["GB_uniformity"].get(); + material_uniformity = reader.materialProperties["material_uniformity"].get(); - D_bulk.resize(n_mat, 0.0); + D_bulk_a.resize(n_mat, 0.0); + D_bulk_b.resize(n_mat, 0.0); + D_bulk_c.resize(n_mat, 0.0); D_par.resize(n_mat, 0.0); D_perp.resize(n_mat, 0.0); - if (GB_uniformity) { - double bulk_val = reader.materialProperties["D_bulk"].get(); + if (material_uniformity) { + double bulk_val_a = reader.materialProperties["D_bulk_a"].get(); + double bulk_val_b = reader.materialProperties["D_bulk_b"].get(); + double bulk_val_c = reader.materialProperties["D_bulk_c"].get(); double par_val = reader.materialProperties["D_par"].get(); double perp_val = reader.materialProperties["D_perp"].get(); - fill_n(D_bulk.begin(), num_crystals, bulk_val); + fill_n(D_bulk_a.begin(), num_crystals, bulk_val_a); + fill_n(D_bulk_b.begin(), num_crystals, bulk_val_b); + fill_n(D_bulk_c.begin(), num_crystals, bulk_val_c); fill_n(D_par.begin() + num_crystals, num_GB, par_val); fill_n(D_perp.begin() + num_crystals, num_GB, perp_val); } else { for (int i = 0; i < n_mat; ++i) { - D_bulk[i] = reader.materialProperties["D_bulk"][i].get(); + D_bulk_a[i] = reader.materialProperties["D_bulk_a"][i].get(); + D_bulk_b[i] = reader.materialProperties["D_bulk_b"][i].get(); + D_bulk_c[i] = reader.materialProperties["D_bulk_c"][i].get(); D_par[i] = reader.materialProperties["D_par"][i].get(); D_perp[i] = reader.materialProperties["D_perp"][i].get(); } @@ -102,8 +134,17 @@ class GBDiffusion : public ThermalModel, public LinearModel<1, 3> { for (size_t i = 0; i < n_mat; ++i) { phase_stiffness[i] = Matrix::Zero(); if (i < num_crystals) { - // Bulk is isotropic - phase_kappa = D_bulk[i] * Matrix3d::Identity(); + // Bulk is orthotropic + // Note: Quaterniond.coeffs() has xyzw ordering opposed to constructor + q.coeffs() << grain_quat[4 * i + 1], grain_quat[4 * i + 2], grain_quat[4 * i + 3], grain_quat[4 * i + 0]; + grain_ori = q.toRotationMatrix(); + + Vector3d grain_ori_c0 = grain_ori.col(0); + Vector3d grain_ori_c1 = grain_ori.col(1); + Vector3d grain_ori_c2 = grain_ori.col(2); + phase_kappa = D_bulk_a[i] * grain_ori_c0 * grain_ori_c0.transpose() + + D_bulk_b[i] * grain_ori_c1 * grain_ori_c1.transpose() + + D_bulk_c[i] * grain_ori_c2 * grain_ori_c2.transpose(); } else if (i < n_mat) { // Grain boundary is transversely isotropic N = Vector3d(GBnormals[3 * i + 0], GBnormals[3 * i + 1], GBnormals[3 * i + 2]); @@ -121,6 +162,7 @@ class GBDiffusion : public ThermalModel, public LinearModel<1, 3> { } ~GBDiffusion() override { + FANS_free(grain_quat); FANS_free(GBnormals); delete[] phase_stiffness; phase_stiffness = nullptr; @@ -134,7 +176,18 @@ class GBDiffusion : public ThermalModel, public LinearModel<1, 3> { void get_sigma(int i, int mat_index, ptrdiff_t element_idx) override { if (mat_index < num_crystals) { - sigma.block<3, 1>(i, 0) = D_bulk[mat_index] * eps.block<3, 1>(i, 0); + // Note: constructor of Quaterniond uses wxyz ordering + Quaterniond q(grain_quat[4 * mat_index + 0], grain_quat[4 * mat_index + 1], grain_quat[4 * mat_index + 2], grain_quat[4 * mat_index + 3]); + Matrix3d grain_ori = q.toRotationMatrix(); + + Vector3d grain_ori_c0 = grain_ori.col(0); + Vector3d grain_ori_c1 = grain_ori.col(1); + Vector3d grain_ori_c2 = grain_ori.col(2); + + sigma.block<3, 1>(i, 0) = (D_bulk_a[mat_index] * grain_ori_c0 * grain_ori_c0.transpose() + + D_bulk_b[mat_index] * grain_ori_c1 * grain_ori_c1.transpose() + + D_bulk_c[mat_index] * grain_ori_c2 * grain_ori_c2.transpose()) * eps.block<3, 1>(i, 0); + } else if (mat_index < n_mat) { const ptrdiff_t base_idx = 3 * mat_index; double nx = GBnormals[base_idx]; @@ -187,12 +240,17 @@ class GBDiffusion : public ThermalModel, public LinearModel<1, 3> { private: int num_crystals = 0; int num_GB = 0; - bool GB_uniformity; + bool material_uniformity; - vector D_bulk; + vector D_bulk_a; + vector D_bulk_b; + vector D_bulk_c; vector D_par; vector D_perp; + double *grain_quat = nullptr; + Quaterniond q; + Matrix3d grain_ori; double *GBnormals = nullptr; Vector3d N; Matrix3d kappa_average; From 55db44a96b8170152a1afead4df787713515d901 Mon Sep 17 00:00:00 2001 From: LenaScholz Date: Mon, 14 Sep 2026 13:30:37 +0200 Subject: [PATCH 2/9] Align test input file and diamond microstructure --- test/input_files/test_GBDiffusion.json | 6 ++++-- test/microstructures/diamond_GB.h5 | Bin 115198 -> 5695991 bytes 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/test/input_files/test_GBDiffusion.json b/test/input_files/test_GBDiffusion.json index bf2807b..c7b09a8 100644 --- a/test/input_files/test_GBDiffusion.json +++ b/test/input_files/test_GBDiffusion.json @@ -11,8 +11,10 @@ "phases": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11], "matmodel": "GBDiffusion", "material_properties": { - "GB_uniformity": true, - "D_bulk": 1.0, + "material_uniformity": true, + "D_bulk_a": 10.0, + "D_bulk_b": 5.0, + "D_bulk_c": 1.0, "D_perp": 0.1, "D_par": 10.0 } diff 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