Mix HCPB Materials using fusion-materials-db

examples/HCPB_Build_Dict.py

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+import openmc
+from radial_build_tools import ToroidalModel, RadialBuildPlot
+from openmc_Materials_Object_from_json import *
+
+with open('mixedPureFusionMatsHCPB_libv1.json', 'r') as mixed_mat_json:
+    mixed_mat = json.load(mixed_mat_json)
+
+major_radius = 800
+minor_radius_z = 114
+minor_radius_xy = 114
+scoring_layer_thickness = 0.5
+
+make_mat = Make_Material(mixed_mat)
+# openmc Materials object:
+materials = Make_All_Materials(make_mat)
+
+build_dict = {
+    "sol": {
+        "thickness": 5,
+        "composition": {"Void": 1.0},
+        "colour": "#E0E0E0",  # Light grey
+
+    },
+    "fw_armor": {
+        "thickness": 0.2,
+        #"composition": mixed_materials["FWWArmor"]["vol_fracs"],
+        "material_name": "fw_armor",
+        "colour": "#FFD700",  # Gold
+        "scores": ["heating"], 
+    },
+    "fw": {
+        "thickness": 3.8,
+        #"composition": mixed_materials["FW"]["vol_fracs"],
+        "material_name": "fw",
+        "colour": "#DAA520",  # Goldenrod
+        "scores": ["fast_fluence", "he_prod", "fe_dpa", "heating"],
+    },
+    "breeder": {
+        "thickness": 50,
+        "composition": {"BreederHCPB": 1.0},
+        "material_name": "breeder",
+        "description": "Thickness Varies",
+        "colour": "#B22222",  # Firebrick
+        "scores": ["tbr", "heating"],
+    },
+    "bw": {
+        "thickness": 10,
+        "composition": {"BWHCPB": 1.0},
+        "material_name": "bw",
+        "colour": "#8B0000",  # Dark red
+        "scores": ["tbr", "heating","fast_fluence"],
+    },
+    "manifold_front_plate": {
+        "thickness": 5,
+        "composition": {"EUROFER97": 1.0},
+        "material_name": "manifold_front_plate",
+        "colour": "#4682B4",  # Steel blue
+        "scores": ["heating"],
+    },
+    "manifold": {
+        "thickness": 10,
+        "composition": {"HeT410P80": 1.0},
+        "material_name": "manifold",
+        "colour": "#5F9EA0",  # Cadet blue
+    },
+    "manifold_back_plate": {
+        "thickness": 5,
+        "composition": {"EUROFER97": 1.0},
+        "material_name": "manifold_back_plate",
+        "colour": "#4682B4",  # Steel blue
+        "scores": ["heating"],
+    },
+    "hts_front_plate": {
+        "thickness": scoring_layer_thickness,
+        "material_name": "hts_front_plate",
+        #"description": "for scoring, same composition as HTS",
+        "colour": "#32CD32",  # Lime green
+        "scores": ["fast_fluence", "he_prod", "fe_dpa", "heating"],
+    },
+    "hts": {
+        "thickness": 9,
+        #"composition":  mixed_materials["FNSFIBSR"]["vol_fracs"],
+        "material_name": "hts",
+        "description": "Thickness Varies",
+        "colour": "#00FF00",  # Green
+        "scores": ["heating"],
+    },
+    "hts_back_plate": {
+        "thickness": scoring_layer_thickness,
+        "material_name": "hts_back_plate",
+        #"description": "for scoring, same composition as HTS",
+        "colour": "#32CD32",  # Lime green
+        "scores": ["fast_fluence", "he_prod", "fe_dpa", "heating"],
+    },
+    "gap_1": {
+        "thickness": 1,
+        "composition": {"Void": 1.0},
+        "colour": "#F5F5F5",  # White smoke
+    },
+    "vv_front_plate": {
+        "thickness": 2,
+        #"composition": mixed_materials["VVFill"]["vol_fracs"],
+        "material_name": "vv_front_plate",
+        "colour": "#A9A9A9",  # Dark grey
+        "scores": ["fast_fluence", "he_prod", "fe_dpa", "heating"],
+    },
+    "vv_fill": {
+        "thickness": 6,
+        "composition": {"VVFill": 1.0},
+        "material_name": "vv_fill",
+        "colour": "#778899",  # Light slate grey
+        "scores": ["heating"],
+    },
+    "vv_back_plate": {
+        "thickness": 2,
+        "composition": {"SS316L": 1.0},
+        "material_name": "vv_back_plate",
+        "colour": "#A9A9A9",  # Dark grey
+        "scores": ["fast_fluence", "he_prod", "fe_dpa", "heating"],
+    },
+    "gap_2": {
+        "thickness": 2,
+        "composition": {"AirSTP": 1.0},
+        "material_name": "gap_2",
+        "colour": "#E0FFFF",  # Light cyan
+    },
+    "lts_front_plate": {
+        "thickness": scoring_layer_thickness,
+        #"composition": {"LTS": 1.0},
+        "material_name": "lts_front_plate",
+        #"description": "For scoring, same composition as LTS",
+        "colour": "#7FFFD4",  # Aquamarine
+        "scores": ["fast_fluence", "he_prod", "fe_dpa", "heating"],
+    },
+    "lts": {
+        "thickness": 9,
+        "composition": {"LTS": 1.0},
+        "material_name": "lts",
+        "description": "Thickness Varies",
+        "colour": "#00FA9A",  # Medium spring green
+        "scores": ["heating"],
+    },
+    "lts_back_plate": {
+        "thickness": scoring_layer_thickness,
+        #"composition": {"LTS": 1.0},
+        "material_name": "lts_back_plate",
+        #"description": "For scoring, same composition as LTS",
+        "colour": "#7FFFD4",  # Aquamarine
+        "scores": ["fast_fluence", "he_prod", "fe_dpa", "heating"],
+    },
+    "thermal_insulator": {
+        "thickness": 10,
+        "composition": {"AirSTP": 1.0},
+        "material_name": "thermal_insulator",
+        "colour": "#B0E0E6",  # Powder blue
+        "scores": ["heating"],
+    },
+    "coil_pack_front_plate": {
+        "thickness": scoring_layer_thickness,
+        "material_name": "coil_pack_front_plate",
+        #"description": "cell for scoring peak values, same composition as coil_pack",
+        "colour": "#FF6347",  # Tomato
+        "scores": ["fast_fluence", "cu_dpa", "heating"],
+    },
+    "coil_pack": {
+        "thickness": 52,
+        "composition": {"coils": 1.0},
+        "material_name": "coil_pack",
+        "colour": "#FF4500",  # Orange red
+        "scores": ["heating"],
+    },
+}
+
+toroidal_model = ToroidalModel(
+    build_dict, major_radius, minor_radius_z, minor_radius_xy, materials
+)

examples/HCPB_Mix_Materials.py

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+import openmc
+import json
+import material_db_tools as mdbt
+
+'''
+This script specifies the composition of each HCPB component and its corresponding citation.
+mdbt.mix_by_volume is called to mix individual materials and generate a new .json file.
+'''
+
+with open('PureFusionMaterials_libv1.json', 'r') as pure_mat_json:
+    pure_mat = json.load(pure_mat_json)
+
+mat_data = {}
+
+#Volume fractions of constituent materials
+material_comp = {
+'fw_armor' : {"W": 1.00},
+ 'fw' : {"W": 0.1, "EUROFER97" : 0.9},
+'breeder' : {"Li4SiO4Li60.0":0.65, "Li2TiO3Li60.0":0.35}, #need to convert mol% to vol%
+'bw' : {"MF82H" : 0.8, "HeNIST" : 0.2},
+'manifold_front_plate' : {"EUROFER97": 1.0},
+'manifold' : {"HeT410P80": 1.00},
+'manifold_back_plate' : {"HeT410P80": 1.00},
+'hts_front_plate' : {"MF82H": 0.20, "HeNIST": 0.28, "BMF82H" : 0.52},
+'hts': {"MF82H": 0.20, "HeNIST": 0.28, "BMF82H" : 0.52},
+'hts_back_plate' : {"MF82H": 0.20, "HeNIST": 0.28, "BMF82H" : 0.52},
+'vv_front_plate' : {"HeNIST" : 0.4, "Cr3FS" : 0.6}, #changed from SS316L in corresponding build_dict
+'vv_fill' : {"HeNIST" : 0.4, "Cr3FS" : 0.6},
+'vv_back_plate' : {"HeNIST" : 0.4, "Cr3FS" : 0.6}, #changed from SS316L in corresponding build_dict
+'gap_2' : {"AirSTP": 1.0},
+'lts_front_plate' : {"Cr3FS": 0.39, "BMF82H": 0.29, "Water": 0.32},
+'lts' : {"Cr3FS": 0.39, "BMF82H": 0.29, "Water": 0.32},
+'lts_back_plate' : {"Cr3FS": 0.39, "BMF82H": 0.29, "Water": 0.32},
+'thermal_insulator' : {'AirSTP': 1.0},
+'coil_pack_front_plate' : {"JK2LBSteel": 0.3, "Cu": 0.25, "TernaryNb3Sn" : 0.25, "Eins" : 0.1, "HeNIST" : 0.1},
+'coil_pack' : {"JK2LBSteel": 0.3, "Cu": 0.25, "TernaryNb3Sn" : 0.25, "Eins" : 0.1, "HeNIST" : 0.1},
+}
+
+citation_list = {
+    'fw_armor' : "ZhouEUDEMOHCPB_2023",
+    'fw' : "ZhouEUDEMOHCPB_2023",
+    'breeder' : "ZhouEUDEMOHCPB_2023",
+    'bw' : "DavisFusEngDes_2018",
+    'manifold_front_plate' : "DavisFusEngDes_2018",
+    'manifold' : "DavisFusEngDes_2018",
+    'manifold_back_plate' : "DavisFusEngDes_2018",
+    'hts_front_plate' : "DavisFusEngDes_2018",
+    'hts' : "DavisFusEngDes_2018",
+    'hts_back_plate' : "DavisFusEngDes_2018",
+    'vv_front_plate' : "DavisFusEngDes_2018",
+    'vv_fill' : "DavisFusEngDes_2018",
+    'vv_back_plate' : "DavisFusEngDes_2018",
+    'gap_2' : "ZhouEUDEMOHCPB_2023" ,
+    'lts_front_plate' : "DavisFusEngDes_2018",
+    'lts' : "DavisFusEngDes_2018",
+    'lts_back_plate' : "DavisFusEngDes_2018",
+    'thermal_insulator' : "ZhouEUDEMOHCPB_2023",
+    'coil_pack_front_plate' : "DavisFusEngDes_2018",
+    'coil_pack' : "DavisFusEngDes_2018",
+    }
+
+for mat_name, comp in material_comp.items():
+    mat_data[mat_name] = {
+              "vol_fracs": comp,
+              "mixture_citation" : citation_list[mat_name],
+          } 
+
+# Load material library
+mat_lib = mdbt.MaterialLibrary()
+mat_lib.from_json("PureFusionMaterials_libv1.json")
+
+# create material library object
+mixmat_lib = mdbt.MaterialLibrary()
+for mat_name, mat_input in mat_data.items():
+        mixmat_lib[mat_name] = mdbt.mix_by_volume(
+            mat_lib, mat_input["vol_fracs"], mat_input["mixture_citation"]
+        )
+
+# write HCPB material library
+mixmat_lib.write_json("mixedPureFusionMatsHCPB_libv1.json")

examples/openmc_Materials_Object_from_json.py

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+import json
+import openmc
+
+"This script makes openmc.Material and openmc.Materials objects using .json files created with fusion-material-db"    
+
+def Make_Material(mixed_mat_data):
+    '''
+    Makes openmc.Material objects for each material in .json file (specified when called).
+    Adds density & nuclide information to each Material object
+    '''
+    mat_list = []
+    for material, mat_property in mixed_mat_data.items():
+        mat_openmc = openmc.Material(name=f"{material}")
+        mat_list.append(mat_openmc)
+        mat_openmc.set_density('g/cm3', mat_property.get("density"))
+        comp_list = mat_property.get("comp")
+        for element, fraction in comp_list.items():
+            mat_openmc.add_nuclide(element, fraction)       
+    return mat_list
+
+def Make_All_Materials(material_list):
+    '''
+    Makes openmc.Materials object using output of Make_Material()
+    '''
+    all_materials = openmc.Materials(material_list)
+    all_materials.cross_sections = '../fendl-3.2-hdf5/cross_sections.xml'
+    return all_materials