Adding more pure materials HTSC, Hastelloy, shielding combos

examples/mixPureFusionMaterials.py

@@ -12,6 +12,23 @@
     "mixture_citation": "DavisFusEngDes_2018",
 }
 
+mat_data["FNSFBW"] = {
+    "vol_fracs": {"MF82H": 0.80, "HeT410P80": 0.20},
+    "mixture_citation": "DavisFusEngDes_2018",
+}
+
+mat_data["FNSFHeMan"] = {
+    "vol_fracs": {"MF82H": 0.30, "HeT410P80": 0.70},
+    "mixture_citation": "DavisFusEngDes_2018",
+}
+
+
+mat_data["FNSFFWarmor"] = {
+    "vol_fracs": {"W": 0.913, "HeT410P1": 0.087}, # using He gas as void component
+    "mixture_citation": "DavisFusEngDes_2018",
+}
+
+
 # fullreference: KluehJNM_2000 R.L. Klueh et al. jnm 2000
 # DOI:10.1016/S0022-3115(00)00060-X
 mat_data["FNSFFWstruct"] = {
@@ -44,6 +61,16 @@
     "mixture_citation": "EliasUWFMD1424_2015 and MadaniUWFDM1423_2015",
 }
 
+mat_data["FNSFDCLLnat"] = {
+    "vol_fracs": {
+        "MF82H": 0.06,
+        "Pb157Linat": 0.77,
+        "HeT410P80": 0.135,
+        "SiC": 0.035,
+    },
+    "mixture_citation": "EliasUWFMD1424_2015 and MadaniUWFDM1423_2015",
+}
+
 # EUDEMO
 # fullreference: EadeFusEngDes_2017 T. Eade et al.,
 # Fusion Engineering and Design 124 (2017)
@@ -93,6 +120,10 @@
     "mixture_citation": "ElGuebalyFusSciTec_2017 and Others",
 }
 
+mat_data["WC80Water20"] = {
+    "vol_fracs": {"WC": 0.80, "Water": 0.20},
+    "mixture_citation": "ElGuebalyFusSciTec_2017 and Others",
+}
 
 # fullreference: SchnabelNDS_2024 G. Schnabel et al.,
 # "FENDL: A Library for Fusion Research and Applications, Nuclear Data Sheets,
@@ -130,19 +161,29 @@
 
 mat_data["Pb"] = {
     "vol_fracs": {"Pb": 1.0},
-    "mixture_citation": "pnnl-15870rev1",
+    "mixture_citation": "NotMixed",
 }
 
 mat_data["SS316LN"] = {
     "vol_fracs": {"SS316LN": 1.0},
-    "mixture_citation": "GilbertHandbookITERCCFE_2016",
+    "mixture_citation": "NotMixed",
 }
 
 mat_data["Concrete"] = {
     "vol_fracs": {"Concrete": 1.0},
-    "mixture_citation": "pnnl-15870rev1",
+    "mixture_citation": "NotMixed",
 }
 
+mat_data["Aluminum1050"] = {
+    "vol_fracs": {"Aluminum1050": 1.0},
+    "mixture_citation": "NotMixed",
+}
+
+mat_data["HTSCsimple"] = {
+    "vol_fracs": {"Ag": 0.04,"Cu": 0.1333, "YBa2Cu3O7": 0.0267, "HastelloyC276": 0.80},
+    "mixture_citation": "Molodyk2021",
+}
+#    "vol_fracs": {"Cu": 0.1333, "Ag": 0.04, "YBa2Cu3O7": 0.0267, "HastelloyC276": 0.80},
 
 ########################################################################
 def main():
@@ -154,7 +195,7 @@ def main():
 
     # Load material library
     mat_lib = mdbt.MaterialLibrary()
-    mat_lib.from_json("../db-outputs/PureFusionMaterials_libv1.json")
+    mat_lib.from_json("../pureMaterials/PureFusionMaterials_libv1.json")
 
     # create material library object
     mixmat_lib = mdbt.MaterialLibrary()

material-db-tools/convertPyneMatLib.py

@@ -14,7 +14,7 @@
 #
 #
 parser = argparse.ArgumentParser(
-    description=("Reads a pyne database file of material objects")
+    description=("Reads a pyne database file of material objects and outputs various formats")
 )
 parser.add_argument(
     "-f",
@@ -54,7 +54,7 @@
 parser.add_argument(
     "-w",
     "--writedefault",
-    help="Write out the library using default datapath,nucpath",
+    help="Write out the library in pyne h5m format using default datapath,nucpath",
     action="store_true",
 )
 args = parser.parse_args()
@@ -76,9 +76,12 @@
         nucpath="/material_library/nucid",
     )  # use specific datapath,nucpath
 else:
-    matllib = MaterialLibrary(
-        lib=pynematdatabasefilein
-    )  # use default datapath,nucpath
+    if pynematdatabasefilein.lower().endswith('.json'):
+        matllib =MaterialLibrary()
+        matllib.from_json(pynematdatabasefilein)
+    else:
+            matllib = MaterialLibrary(
+                lib=pynematdatabasefilein)  # use default datapath,nucpath and assumes pyne format
 #
 print("\n The number of entries in the materials database: ", len(matllib))
 # print "Some entries in the materials database: ", matllib.keys()[0:7]
@@ -144,7 +147,7 @@
     print(
         "\n Writing all the materials in OpenMC material format by atom fraction... \n"
     )
-    matllib.write_openmc('PureFusionMaterials_openmcAtomfrac.xml')
+    matllib.write_openmc('testplayall_openmcAtomfrac.xml')
 #
 # if requested, write all the materials in Alara matl card format to a text file
 if args.writeAlara:
@@ -181,7 +184,7 @@
 #
 # if requested, write the library with default datapath nucpath for uwuw workflow
 if args.writedefault:
-    print("\n Writing the library with default datapath,nucpath...")
+    print("\n Writing the library in pyne h5m format with default datapath,nucpath...")
     matllib.write_hdf5(
         "testlibdefaultpaths.h5"
     )  # don't set datapath,nucpath...will be pyne default values

pureMaterials/createPurematlib.py

@@ -156,6 +156,24 @@
     "citation": "pnnl-15870rev1",
 }
 
+# reference: pnnl-15870rev1
+# added 10 wppm B which is important to assess typical He production level
+mat_data["SS304"] = {
+    "nucvec": {
+        50000000: 0.001,
+        60000000: 0.04,
+        140000000: 0.5,
+        150000000: 0.023,
+        160000000: 0.015,
+        240000000: 19,
+        250000000: 1,
+        260000000: 70.171,
+        280000000: 9.25,
+    },
+    "density": 8.00,
+    "citation": "pnnl-15870rev1",
+}
+
 # reference: FESS-FNSF very similar to GFFpolyimide from ARIES
 mat_data["Eins"] = {
     "nucvec": {
@@ -180,6 +198,13 @@
 }
 
 
+mat_data["Pb157Linat"] = {
+    "atom_frac": {"Li": 0.157, "Pb": 0.843},
+    "density": 9.32,  # not sure of Temperature
+    "citation": "BohmFusSciTec_2019",
+}
+
+
 # fullreference: ElGuebalyARIESCSFTI_2006 L. El-Guebaly, "Final Radial Build and Composition for LiPb/FS/He System", Sep. 2006. https://fti.neep.wisc.edu/fti.neep.wisc.edu/aries/BUILD-CS/build092606.pdf
 # fullreference: HeizenroederComments2005 P. Heizenroeder and R. Reed "Comments on Selection of U.S. ITER CS Coil Jacket Material", Sep. 12, 2005
 mat_data["JK2LBSteel"] = {
@@ -356,6 +381,13 @@
     "citation": "pnnl-15870rev1",
 }
 
+# reference: pnnl-15870rev1
+mat_data["Ag"] = {
+    "nucvec": {470000000: 1.0},
+    "density": 10.50,
+    "citation": "pnnl-15870rev1",
+}
+
 # reference:  pnnl-15870rev1
 mat_data["Sn"] = {
     "nucvec": {500000000: 1.0},
@@ -505,6 +537,17 @@
     "citation": "pnnl-15870rev1",
 }
 
+# fullreference: AZOMaterialsAl1050, AZO Materials, https://www.azom.com/article.aspx?ArticleID=2798
+mat_data["Aluminum1050"] = {
+    "nucvec": {
+        130000000: 99.5,
+        140000000: 0.20,
+        260000000: 0.30,
+    },
+    "density": 2.71,
+    "citation": "AZOMaterialsAl1050",
+}
+
 # reference: pnnl-15870rev1
 mat_data["OilTexasCrude"] = {
     "nucvec": {
@@ -576,7 +619,33 @@
     "density": 15.63,
     "citation": "CRChandbook64B152",
 }
-
+# fullreference: AZOMaterialsHastelloyC276, AZO Materials, Super Alloy Hastelloy C276, https://www.azom.com/article.aspx?ArticleID=7804
+mat_data["HastelloyC276"] = {
+    "nucvec" : {
+                  60000000: 0.010,
+                 140000000: 0.080,
+                 150000000: 0.025,
+                 160000000: 0.010,
+                 230000000: 0.35,
+                 240000000: 15.5000,
+                 250000000: 1.0,
+                 260000000: 5.5000,
+                 280000000: 57.000,
+                 270000000: 2.5,
+                 420000000: 16.0,
+                 740000000: 3.75,
+    },
+    "density": 8.89, # room temperature
+    "citation": "AZOMaterials",
+}
+# YBa2Cu3O7
+# fullreference: Molodyk2021  https://doi.org/10.1038/s41598-021-81559-z 
+# fullreference: Knizhnik2003 https://doi.org/10.1016/S0921-4534(03)01311-X
+mat_data["YBa2Cu3O7"] = {
+    "atom_frac": {"Y": 1, "Ba": 2, "Cu": 3, "O": 7},
+    "density": 6.37,  # not sure of Temperature Knizhnik2003
+    "citation": "Molodyk2021 and Knizhnik2003",
+}
 
 # --------------------------------------------------------
 def main():
@@ -606,7 +675,7 @@ def main():
     except:
         pass
 
-    # write fnsf1d material library
+    # write material library
     mat_lib.write_json("PureFusionMaterials_libv1.json")
     print("All done!")