Mix HCPB Materials using fusion-materials-db

examples/hcpb_radial_build_example/HCPB_Build_Dict.py

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+import openmc
+import json
+import yaml
+import argparse
+from radial_build_tools import ToroidalModel, RadialBuildPlot
+from HCPB_Mix_Materials import make_mat_data
+
+def make_build_dict(mat_info):
+    '''
+    Build a dictionary of material names, thicknesses, compositions, plot colors, and tally scores.
+    input:
+        mat_info : dictionary of material names, compositions, and citations.
+    '''
+    build_dict = {
+    "sol": {
+        "thickness": 5,
+        "composition": {"Void": 1.0},
+        "colour": "#E0E0E0",  # Light grey
+
+    },
+    "fw_armor": {
+        "thickness": 0.2,
+        "colour": "#FFD700",  # Gold
+        "scores": ["heating"], 
+    },
+    "fw": {
+        "thickness": 3.8,
+        "colour": "#DAA520",  # Goldenrod
+        "scores": ["fast_fluence", "he_prod", "fe_dpa", "heating"],
+    },
+    "breeder": {
+        "thickness": 50,
+        "description": "Thickness Varies",
+        "colour": "#B22222",  # Firebrick
+        "scores": ["tbr", "heating"],
+    },
+    "bw": {
+        "thickness": 10,
+        "colour": "#8B0000",  # Dark red
+        "scores": ["tbr", "heating","fast_fluence"],
+    },
+
+    "manifold": {
+        "thickness": 20,
+        "colour": "#5F9EA0",  # Cadet blue
+    },
+
+    "hts": {
+        "thickness": 10.5,
+        "description": "Thickness Varies",
+        "colour": "#00FF00",  # Green
+        "scores": ["heating"],
+    },
+
+    "gap_1": {
+        "thickness": 1,
+        "colour": "#F5F5F5",  # White smoke
+    },
+
+    "vv_fill": {
+        "thickness": 10,
+        "colour": "#778899",  # Light slate grey
+        "scores": ["heating"],
+    },
+
+    "gap_2": {
+        "thickness": 2,
+        "colour": "#E0FFFF",  # Light cyan
+    },
+
+    "lts": {
+        "thickness": 10.5,
+        "description": "Thickness Varies",
+        "colour": "#00FA9A",  # Medium spring green
+        "scores": ["heating"],
+    },
+
+    "thermal_insulator": {
+        "thickness": 10,
+        "colour": "#B0E0E6",  # Powder blue
+        "scores": ["heating"],
+    },
+
+    "coil_pack": {
+        "thickness": 53,
+        "colour": "#FF4500",  # Orange red
+        "scores": ["heating"],
+    },
+}
+    for component in list(build_dict.keys()):
+        if component in list(mat_info.keys()):
+            build_dict[component]['composition'] = mat_info[component]['composition']
+            build_dict[component]['material_name'] = component
+    return build_dict
+
+def make_toroidal_model(materials_xml_file, major_radius, minor_radius_z, minor_radius_xy, build_dict):
+        # openmc Materials object:
+        materials = openmc.Materials.from_xml(materials_xml_file)
+        toroidal_model = ToroidalModel(
+        build_dict, major_radius, minor_radius_z, minor_radius_xy, materials)
+        mat_geom, cell_dict = toroidal_model.get_openmc_model()
+        return mat_geom, cell_dict
+
+def plot_radial_build(radial_plot_name, build_dict):
+        radial_build_plot = RadialBuildPlot(build_dict, title=radial_plot_name, size=(15, 5))
+        radial_build_plot.plot_radial_build()
+        radial_build_plot.to_png()
+        return radial_build_plot
+
+def main():
+    def parse_args():
+        parser = argparse.ArgumentParser()
+        parser.add_argument('--HCPB_YAML', default = 'HCPB_YAML.yaml', help="Path (str) to YAML containing inputs for HCPB build dictionary & mix materials")
+        args = parser.parse_args()
+        return args
+
+    def read_yaml(args):
+        with open(args.HCPB_YAML, 'r') as hcpb_yaml:
+            yaml_inputs = yaml.safe_load(hcpb_yaml)
+        return yaml_inputs
+
+    args = parse_args()
+    yaml_inputs = read_yaml(args)
+    mat_info = make_mat_data()
+    build_dict = make_build_dict(mat_info)
+    mat_geom, cell_dict = make_toroidal_model(yaml_inputs['filenames']['mat_xml'],
+                                         yaml_inputs['geom']['major_radius'],
+                                         yaml_inputs['geom']['minor_radius_z'],
+                                         yaml_inputs['geom']['minor_radius_xy'],
+                                         build_dict)
+    plot_radial_build(yaml_inputs['filenames']['radial_plot_name'], build_dict)
+    mat_geom.export_to_model_xml(yaml_inputs['filenames']['model_xml_name'])
+
+if __name__ == "__main__":
+    main()    

examples/hcpb_radial_build_example/HCPB_Mix_Materials.py

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+import openmc
+import json
+import yaml
+import argparse
+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.
+'''
+
+def make_mat_data(): 
+    '''    
+    Specfies volume fraction and corresponding citation for each radial component.
+    '''
+    #Volume fractions of constituent materials and corresponding citations
+    mat_info = {
+    'fw_armor' : {
+        'composition' : {"W": 1.00},
+        'citation' : "ZhouEUDEMOHCPB_2023"
+        },
+    'fw' : {
+        'composition' : {"W": 0.1, "EUROFER97" : 0.9},
+        'citation' : "ZhouEUDEMOHCPB_2023"
+        },
+    'breeder' : {
+        'composition' : {"Be12Ti": 0.8, "Li4SiO4Li60.0":0.14837, "Li2TiO3Li60.0":0.05163},
+        'citation' : "ZhouEUDEMOHCPB_2023"
+        },
+    'bw' : {
+        'composition' : {"MF82H" : 0.8, "HeNIST" : 0.2},
+        'citation' : "DavisFusEngDes_2018"  
+        },
+    'manifold' : {
+        'composition' : {"HeT410P80": 1.00},
+        'citation' : "DavisFusEngDes_2018"
+        },
+    'hts' : {
+        'composition' : {"MF82H": 0.20, "HeNIST": 0.28, "BMF82H" : 0.52},
+        'citation' : "DavisFusEngDes_2018"
+        },
+    'vv_fill' : {
+        'composition' : {"HeNIST" : 0.4, "Cr3FS" : 0.6},
+        'citation' : "DavisFusEngDes_2018"
+        },
+    'gap_2' : {
+        'composition' : {"AirSTP": 1.0},
+        'citation' : "ZhouEUDEMOHCPB_2023"
+        },
+    'lts' : {
+        'composition' : {"Cr3FS": 0.39, "BMF82H": 0.29, "Water": 0.32},
+        'citation' : "DavisFusEngDes_2018"
+        },
+    'thermal_insulator':{
+        'composition' : {'AirSTP': 1.0},
+        'citation' : "ZhouEUDEMOHCPB_2023"
+        },
+    'coil_pack': {
+        'composition' : {"JK2LBSteel": 0.3, "Cu": 0.25, "TernaryNb3Sn" : 0.25, "Eins" : 0.1, "HeNIST" : 0.1},
+        'citation' : "DavisFusEngDes_2018"
+        },       
+    }    
+    return mat_info
+
+def make_mixed_mat_lib(mat_info, pure_mat_json):
+    '''
+    Creates dictionary consisting of material name, composition, and citation.
+
+    pure_mat_json : path to .json containing pure material compositions
+    '''
+    mat_data = {} 
+    for mat_name, comp_cit in mat_info.items():
+        mat_data[mat_name] = {
+            'vol_fracs' : comp_cit['composition'],
+            'mixture_citation' : comp_cit['citation'],
+            }
+
+    # Load material library
+    mat_lib = mdbt.MaterialLibrary()
+    mat_lib.from_json(pure_mat_json)
+
+    # Create PyNE 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"]
+        )
+    return mixmat_lib
+
+def main():
+    def parse_args():
+        parser = argparse.ArgumentParser()
+        parser.add_argument('--HCPB_YAML', default = 'HCPB_YAML.yaml', help="Path (str) to YAML containing inputs for HCPB build dictionary & mix materials")
+        args = parser.parse_args()
+        return args
+
+    def read_yaml(args):
+        with open(args.HCPB_YAML, 'r') as hcpb_yaml:
+            yaml_inputs = yaml.safe_load(hcpb_yaml)
+        return yaml_inputs
+
+    args = parse_args()
+    yaml_inputs = read_yaml(args)
+    mat_info = make_mat_data()
+    mixmat_lib = make_mixed_mat_lib(mat_info,
+                                    yaml_inputs['filenames']['pure_mat_json'])
+    # write OpenMC Materials xml 
+    mixmat_lib.write_openmc(yaml_inputs['filenames']['mat_xml'])
+
+if __name__ == "__main__":
+    main()    

examples/hcpb_radial_build_example/HCPB_YAML.yaml

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+filenames:
+    mat_xml : mixedPureFusionMatsHCPB_libv1.xml
+    radial_plot_name : HCPB_Toroidal_Model
+    pure_mat_json : PureFusionMaterials_libv1.json
+    model_xml_name : HCPB_model
+
+geom:
+    scoring_layer_thickness : 0.50
+    major_radius : 800.0
+    minor_radius_z : 114.0
+    minor_radius_xy : 114.0