WIP Material conversion to match INL VTB Serpent model

1 files changed, 227 insertions, 48 deletions

diff --git a/hpmr.py b/hpmr.py
index 3394487..e31b56e 100755
--- a/hpmr.py
+++ b/hpmr.py
@@ -80,7 +80,8 @@ mat_triso_sic.add_nuclide("Si30",0.0154)
 mat_triso_sic.add_nuclide("C12",0.5)
 mat_triso_sic.set_density("g/cc",3.171)
 mat_triso_sic.temperature = mat_temp_fuel
-mat_triso_sic.add_s_alpha_beta("c_SiC")
+mat_triso_sic.add_s_alpha_beta("c_C_in_SiC")
+mat_triso_sic.add_s_alpha_beta("c_Si_in_SiC")
 mat_list.append(mat_triso_sic)
 
 mat_triso_pyc2 = openmc.Material(204,name="TRISO Pin PyC2")
@@ -92,7 +93,7 @@ mat_list.append(mat_triso_pyc2)
 
 ## 300 - Moderator Pins ##
 mat_mod_helium = openmc.Material(300,name="Moderator Pin Helium")
-mat_mod_helium.add_element("He4",1.0)
+mat_mod_helium.add_nuclide("He4",1.0)
 mat_mod_helium.set_density("g/cc",0.18e-3)
 mat_list.append(mat_mod_helium)
 
@@ -166,7 +167,7 @@ mat_mod_ss316_he_smear.add_nuclide('Mo98',8.065e-5)
 mat_mod_ss316_he_smear.add_nuclide('Mo100',3.234e-5)
 mat_mod_ss316_he_smear.set_density("atom/b-cm",0.0229)
 mat_mod_ss316_he_smear.temperature = mat_temp_global
-mat_list.add_nuclide(mat_mod_ss316_he_smear)
+mat_list.append(mat_mod_ss316_he_smear)
 
 # YH2 from official Serpent
 mat_mod_yh2 = openmc.Material(303,name="Moderater Pin YH2")
@@ -178,66 +179,244 @@ mat_mod_yh2.add_s_alpha_beta("c_H_in_YH2")
 mat_mod_yh2.add_s_alpha_beta("c_Y_in_YH2")
 mat_list.append(mat_mod_yh2)
 
-## 400s - Heat Pipes ##
-mat_pipe_helium = openmc.Material(name="Heat Pipe Helium")
-mat_pipe_helium.add_element("He4",1.0)
+
+## 400 - Heat Pipes ##
+mat_pipe_helium = openmc.Material(400,name="Heat Pipe Helium")
+mat_pipe_helium.add_nuclide("He4",1.0)
 mat_pipe_helium.set_density("g/cc",0.18e-3)
 mat_list.append(mat_pipe_helium)
 
-
 # From the offical Serpent input
 mat_pipe_ss316 = openmc.Material(401,name="Heat Pipe SS316")
-mat_pipe_ss316.add_nuclide('C12',  0.001901)
-mat_pipe_ss316.add_nuclide('Si28', 0.0092693)
-mat_pipe_ss316.add_nuclide('Si29', 4.7251e-4)
-mat_pipe_ss316.add_nuclide('Si30', 3.1166e-4)
-mat_pipe_ss316.add_nuclide('P31',  4.1322e-4)
-mat_pipe_ss316.add_nuclide('S32',  2.471e-4)
-mat_pipe_ss316.add_nuclide('S33',  1.9511e-6)
-mat_pipe_ss316.add_nuclide('S34',  1.1056e-5)
-mat_pipe_ss316.add_nuclide('S36',  3.0016e-8)
-mat_pipe_ss316.add_nuclide('Cr50', 7.9116e-3)
-mat_pipe_ss316.add_nuclide('Cr52', 0.15257)
-mat_pipe_ss316.add_nuclide('Cr53', 0.01730)
-mat_pipe_ss316.add_nuclide('Cr54', 4.3063e-3)
-mat_pipe_ss316.add_nuclide('Mn55', 0.01028)
-mat_pipe_ss316.add_nuclide('Fe54', 0.039029)
-mat_pipe_ss316.add_nuclide('Fe56', 0.61213)
-mat_pipe_ss316.add_nuclide('Fe57', 0.014144)
-mat_pipe_ss316.add_nuclide('Fe58', 1.3343e-3)
-mat_pipe_ss316.add_nuclide('Ni58', 0.077516)
-mat_pipe_ss316.add_nuclide('Ni60', 0.029859)
-mat_pipe_ss316.add_nuclide('Ni61', 1.2981e-3)
-mat_pipe_ss316.add_nuclide('Ni62', 4.1389e-3)
-mat_pipe_ss316.add_nuclide('Ni64', 1.0544e-3)
-mat_pipe_ss316.add_nuclide('Mo92', 2.1259e-3)
-mat_pipe_ss316.add_nuclide('Mo94', 1.3299e-3)
-mat_pipe_ss316.add_nuclide('Mo95', 2.303e-3)
-mat_pipe_ss316.add_nuclide('Mo96', 2.4191e-3)
-mat_pipe_ss316.add_nuclide('Mo97', 1.3903e-3)
-mat_pipe_ss316.add_nuclide('Mo98', 3.5249e-3)
+mat_pipe_ss316.add_nuclide('C12', 0.001901)
+mat_pipe_ss316.add_nuclide('Si28',0.0092693)
+mat_pipe_ss316.add_nuclide('Si29',4.7251e-4)
+mat_pipe_ss316.add_nuclide('Si30',3.1166e-4)
+mat_pipe_ss316.add_nuclide('P31', 4.1322e-4)
+mat_pipe_ss316.add_nuclide('S32', 2.471e-4)
+mat_pipe_ss316.add_nuclide('S33', 1.9511e-6)
+mat_pipe_ss316.add_nuclide('S34', 1.1056e-5)
+mat_pipe_ss316.add_nuclide('S36', 3.0016e-8)
+mat_pipe_ss316.add_nuclide('Cr50',7.9116e-3)
+mat_pipe_ss316.add_nuclide('Cr52',0.15257)
+mat_pipe_ss316.add_nuclide('Cr53',0.01730)
+mat_pipe_ss316.add_nuclide('Cr54',4.3063e-3)
+mat_pipe_ss316.add_nuclide('Mn55',0.01028)
+mat_pipe_ss316.add_nuclide('Fe54',0.039029)
+mat_pipe_ss316.add_nuclide('Fe56',0.61213)
+mat_pipe_ss316.add_nuclide('Fe57',0.014144)
+mat_pipe_ss316.add_nuclide('Fe58',1.3343e-3)
+mat_pipe_ss316.add_nuclide('Ni58',0.077516)
+mat_pipe_ss316.add_nuclide('Ni60',0.029859)
+mat_pipe_ss316.add_nuclide('Ni61',1.2981e-3)
+mat_pipe_ss316.add_nuclide('Ni62',4.1389e-3)
+mat_pipe_ss316.add_nuclide('Ni64',1.0544e-3)
+mat_pipe_ss316.add_nuclide('Mo92',2.1259e-3)
+mat_pipe_ss316.add_nuclide('Mo94',1.3299e-3)
+mat_pipe_ss316.add_nuclide('Mo95',2.303e-3)
+mat_pipe_ss316.add_nuclide('Mo96',2.4191e-3)
+mat_pipe_ss316.add_nuclide('Mo97',1.3903e-3)
+mat_pipe_ss316.add_nuclide('Mo98',3.5249e-3)
 mat_pipe_ss316.add_nuclide('Mo100',1.4135e-3)
 mat_pipe_ss316.set_density("g/cc",7.67)
 mat_list.append(mat_pipe_ss316)
 
-mat_pipe_k_liquid = openmc.Material(name="Heat Pipe Potassium (Liquid)")
-mat_pipe_k_liquid.add_element("K",1.0)
+mat_pipe_k_liquid = openmc.Material(402,name="Heat Pipe Potassium (Liquid)")
+mat_pipe_k_liquid.add_nuclide("K39",0.93258)
+mat_pipe_k_liquid.add_nuclide("K40",0.00012)
+mat_pipe_k_liquid.add_nuclide("K41",0.06730)
 mat_pipe_k_liquid.set_density("g/cc",0.705)
+mat_pipe_k_liquid.temperature = mat_temp_global
 mat_list.append(mat_pipe_k_liquid)
 
-mat_pipe_wick = openmc.Material.mix_materials(
-        name = "Heat Pipe Wick",
-        materials = [mat_pipe_k_liquid, mat_pipe_ss316],
-        fracs = [0.7, 0.3],
-        percent_type = 'vo'
-        )
-mat_list.append(mat_pipe_wick)
-
-mat_pipe_k_gas = openmc.Material(name="Heat Pipe Potassium (Gaseous)")
-mat_pipe_k_gas.add_element("K",1.0)
+mat_pipe_k_gas = openmc.Material(403,name="Heat Pipe Potassium (Gaseous)")
+mat_pipe_k_gas.add_nuclide("K39",0.93258)
+mat_pipe_k_gas.add_nuclide("K40",0.00012)
+mat_pipe_k_gas.add_nuclide("K41",0.06730)
+mat_pipe_k_gas.temperature = mat_temp_global
 mat_pipe_k_gas.set_density("g/cc",1.11e-4)
 mat_list.append(mat_pipe_k_gas)
 
+mat_pipe_wick_smear = openmc.Material(404,name="Heat Pipe Wick (Smeared)")
+mat_pipe_wick_smear.add_nuclide('C12',5.589e-4)
+mat_pipe_wick_smear.add_nuclide('Si28',2.725e-3)
+mat_pipe_wick_smear.add_nuclide('Si29',1.389e-4)
+mat_pipe_wick_smear.add_nuclide('Si30',9.163e-5)
+mat_pipe_wick_smear.add_nuclide('P31',1.215e-4)
+mat_pipe_wick_smear.add_nuclide('S32',7.265e-5)
+mat_pipe_wick_smear.add_nuclide('S33',5.736e-7)
+mat_pipe_wick_smear.add_nuclide('S34',3.25e-6)
+mat_pipe_wick_smear.add_nuclide('S36',8.825e-9)
+mat_pipe_wick_smear.add_nuclide('Cr50',2.326e-3)
+mat_pipe_wick_smear.add_nuclide('Cr52',4.485e-2)
+mat_pipe_wick_smear.add_nuclide('Cr53',5.086e-3)
+mat_pipe_wick_smear.add_nuclide('Cr54',1.266e-3)
+mat_pipe_wick_smear.add_nuclide('Mn55',3.022e-3)
+mat_pipe_wick_smear.add_nuclide('Fe54',1.147e-2)
+mat_pipe_wick_smear.add_nuclide('Fe56',0.18)
+mat_pipe_wick_smear.add_nuclide('Fe57',4.158e-3)
+mat_pipe_wick_smear.add_nuclide('Fe58',3.923e-4)
+mat_pipe_wick_smear.add_nuclide('Ni58',2.279e-2)
+mat_pipe_wick_smear.add_nuclide('Ni60',8.778e-3)
+mat_pipe_wick_smear.add_nuclide('Ni61',3.816e-4)
+mat_pipe_wick_smear.add_nuclide('Ni62',1.217e-3)
+mat_pipe_wick_smear.add_nuclide('Ni64',3.10e-4)
+mat_pipe_wick_smear.add_nuclide('Mo92',6.25e-4)
+mat_pipe_wick_smear.add_nuclide('Mo94',3.91e-4)
+mat_pipe_wick_smear.add_nuclide('Mo95',6.771e-4)
+mat_pipe_wick_smear.add_nuclide('Mo96',7.112e-4)
+mat_pipe_wick_smear.add_nuclide('Mo97',4.087e-4)
+mat_pipe_wick_smear.add_nuclide('Mo98',1.036e-3)
+mat_pipe_wick_smear.add_nuclide('Mo100',4.156e-4)
+mat_pipe_wick_smear.add_nuclide('K39',0.6584)
+mat_pipe_wick_smear.add_nuclide('K40',8.472e-5)
+mat_pipe_wick_smear.add_nuclide('K41',4.751e-2)
+mat_pipe_wick_smear.temperature = mat_temp_global
+mat_pipe_wick_smear.set_density("g/cc",2.753)
+mat_list.append(mat_pipe_wick_smear)
+
+mat_pipe_inner_he = openmc.Material(405,name="Heat Pipe Inner He Smear")
+mat_pipe_inner_he.add_nuclide('He4',2.68e-5)
+mat_pipe_inner_he.add_nuclide('C12',1.62e-6)
+mat_pipe_inner_he.add_nuclide('Si28',7.92e-6)
+mat_pipe_inner_he.add_nuclide('Si29',4.04e-7)
+mat_pipe_inner_he.add_nuclide('Si30',2.66e-7)
+mat_pipe_inner_he.add_nuclide('P31',3.53e-7)
+mat_pipe_inner_he.add_nuclide('S32',2.11e-7)
+mat_pipe_inner_he.add_nuclide('S33',1.67e-9)
+mat_pipe_inner_he.add_nuclide('S34',9.45e-9)
+mat_pipe_inner_he.add_nuclide('S36',2.57e-11)
+mat_pipe_inner_he.add_nuclide('Cr50',6.76e-6)
+mat_pipe_inner_he.add_nuclide('Cr52',1.30e-4)
+mat_pipe_inner_he.add_nuclide('Cr53',1.48e-5)
+mat_pipe_inner_he.add_nuclide('Cr54',3.68e-6)
+mat_pipe_inner_he.add_nuclide('Mn55',8.79e-6)
+mat_pipe_inner_he.add_nuclide('Fe54',3.34e-5)
+mat_pipe_inner_he.add_nuclide('Fe56',5.23e-4)
+mat_pipe_inner_he.add_nuclide('Fe57',1.21e-5)
+mat_pipe_inner_he.add_nuclide('Fe58',1.14e-6)
+mat_pipe_inner_he.add_nuclide('Ni58',6.63e-5)
+mat_pipe_inner_he.add_nuclide('Ni60',2.55e-5)
+mat_pipe_inner_he.add_nuclide('Ni61',1.11e-6)
+mat_pipe_inner_he.add_nuclide('Ni62',3.54e-6)
+mat_pipe_inner_he.add_nuclide('Ni64',9.01e-7)
+mat_pipe_inner_he.add_nuclide('Mo92',1.82e-6)
+mat_pipe_inner_he.add_nuclide('Mo94',1.14e-6)
+mat_pipe_inner_he.add_nuclide('Mo95',1.97e-6)
+mat_pipe_inner_he.add_nuclide('Mo96',2.07e-6)
+mat_pipe_inner_he.add_nuclide('Mo97',1.19e-6)
+mat_pipe_inner_he.add_nuclide('Mo98',3.01e-6)
+mat_pipe_inner_he.add_nuclide('Mo100',1.21e-6)
+mat_pipe_inner_he.temperature = mat_temp_global
+mat_pipe_inner_he.set_density("atom/b-cm",0.0008815)
+mat_list.append(mat_pipe_inner_he)
+
+mat_pipe_inner_region = openmc.Material(406,name="Heat Piper Inner Region Smear (vapour K + liquid K + wick)")
+mat_pipe_inner_region.add_nuclide('C12',3.808e-6)
+mat_pipe_inner_region.add_nuclide('Si28',1.856e-5)
+mat_pipe_inner_region.add_nuclide('Si29',9.463e-7)
+mat_pipe_inner_region.add_nuclide('Si30',6.242e-7)
+mat_pipe_inner_region.add_nuclide('P31',8.277e-7)
+mat_pipe_inner_region.add_nuclide('S32',4.949e-7)
+mat_pipe_inner_region.add_nuclide('S33',3.908e-9)
+mat_pipe_inner_region.add_nuclide('S34',2.214e-8)
+mat_pipe_inner_region.add_nuclide('S36',6.012e-11)
+mat_pipe_inner_region.add_nuclide('Cr50',1.585e-5)
+mat_pipe_inner_region.add_nuclide('Cr52',3.055e-4)
+mat_pipe_inner_region.add_nuclide('Cr53',3.465e-5)
+mat_pipe_inner_region.add_nuclide('Cr54',8.625e-6)
+mat_pipe_inner_region.add_nuclide('Mn55',2.059e-5)
+mat_pipe_inner_region.add_nuclide('Fe54',7.814e-5)
+mat_pipe_inner_region.add_nuclide('Fe56',1.226e-3)
+mat_pipe_inner_region.add_nuclide('Fe57',2.833e-5)
+mat_pipe_inner_region.add_nuclide('Fe58',2.673e-6)
+mat_pipe_inner_region.add_nuclide('Ni58',1.553e-4)
+mat_pipe_inner_region.add_nuclide('Ni60',5.98e-5)
+mat_pipe_inner_region.add_nuclide('Ni61',2.60e-6)
+mat_pipe_inner_region.add_nuclide('Ni62',8.291e-6)
+mat_pipe_inner_region.add_nuclide('Ni64',2.112e-6)
+mat_pipe_inner_region.add_nuclide('Mo92',4.258e-6)
+mat_pipe_inner_region.add_nuclide('Mo94',2.664e-6)
+mat_pipe_inner_region.add_nuclide('Mo95',4.613e-6)
+mat_pipe_inner_region.add_nuclide('Mo96',4.845e-6)
+mat_pipe_inner_region.add_nuclide('Mo97',2.784e-6)
+mat_pipe_inner_region.add_nuclide('Mo98',7.058e-6)
+mat_pipe_inner_region.add_nuclide('Mo100',2.831e-6)
+mat_pipe_inner_region.add_nuclide('K39',5.895e-3)
+mat_pipe_inner_region.add_nuclide('K40',7.586e-7)
+mat_pipe_inner_region.add_nuclide('K41',4.254e-4)
+mat_pipe_inner_region.temperature = mat_temp_global
+mat_pipe_inner_region.set_density("atom/b-cm",0.08324)
+mat_list.append(mat_pipe_inner_region)
+
+
+mat_pipe_he_gap_smear = openmc.Material(407,name="Heat Pipe He Gap SS316 Smear")
+mat_pipe_he_gap_smear.add_nuclide('He4',5.629e-6)
+mat_pipe_he_gap_smear.add_nuclide('C12',1.287e-4)
+mat_pipe_he_gap_smear.add_nuclide('Si28',6.276e-4)
+mat_pipe_he_gap_smear.add_nuclide('Si29',3.199e-5)
+mat_pipe_he_gap_smear.add_nuclide('Si30',2.11e-5)
+mat_pipe_he_gap_smear.add_nuclide('P31',2.798e-5)
+mat_pipe_he_gap_smear.add_nuclide('S32',1.673e-5)
+mat_pipe_he_gap_smear.add_nuclide('S33',1.321e-7)
+mat_pipe_he_gap_smear.add_nuclide('S34',7.486e-7)
+mat_pipe_he_gap_smear.add_nuclide('S36',2.032e-9)
+mat_pipe_he_gap_smear.add_nuclide('Cr50',5.357e-4)
+mat_pipe_he_gap_smear.add_nuclide('Cr52',1.033e-2)
+mat_pipe_he_gap_smear.add_nuclide('Cr53',1.171e-3)
+mat_pipe_he_gap_smear.add_nuclide('Cr54',2.916e-4)
+mat_pipe_he_gap_smear.add_nuclide('Mn55',6.96e-4)
+mat_pipe_he_gap_smear.add_nuclide('Fe54',2.643e-3)
+mat_pipe_he_gap_smear.add_nuclide('Fe56',0.04145)
+mat_pipe_he_gap_smear.add_nuclide('Fe57',9.576e-4)
+mat_pipe_he_gap_smear.add_nuclide('Fe58',9.034e-5)
+mat_pipe_he_gap_smear.add_nuclide('Ni58',5.248e-3)
+mat_pipe_he_gap_smear.add_nuclide('Ni60',2.022e-3)
+mat_pipe_he_gap_smear.add_nuclide('Ni61',8.789e-5)
+mat_pipe_he_gap_smear.add_nuclide('Ni62',2.802e-4)
+mat_pipe_he_gap_smear.add_nuclide('Ni64',7.139e-5)
+mat_pipe_he_gap_smear.add_nuclide('Mo92',1.439e-4)
+mat_pipe_he_gap_smear.add_nuclide('Mo94',9.004e-5)
+mat_pipe_he_gap_smear.add_nuclide('Mo95',1.559e-4)
+mat_pipe_he_gap_smear.add_nuclide('Mo96',1.638e-4)
+mat_pipe_he_gap_smear.add_nuclide('Mo97',9.413e-5)
+mat_pipe_he_gap_smear.add_nuclide('Mo98',2.387e-4)
+mat_pipe_he_gap_smear.add_nuclide('Mo100',9.57e-5)
+mat_pipe_he_gap_smear.temperature = mat_temp_global
+mat_pipe_he_gap_smear.set_density("atom/b-cm",0.06771)
+mat_list.append(mat_pipe_he_gap_smear)
+
+## 500 - Core-level details ##
+
+mat_core_be_reflector = openmc.Material(500,name="Core Beryllium Reflector")
+mat_core_be_reflector.add_nuclide("Be9",1.0)
+mat_core_be_reflector.temperature = mat_temp_global
+mat_core_be_reflector.set_density("g/cc",1.848)
+mat_core_be_reflector.add_s_alpha_beta("c_Be")
+mat_list.append(mat_core_be_reflector)
+
+mat_core_be_control_drum = openmc.Material(501,name="Core Beryllium Control Drum")
+mat_core_be_control_drum.add_nuclide("Be9",1.0)
+mat_core_be_control_drum.temperature = mat_temp_global
+mat_core_be_control_drum.set_density("g/cc",1.848)
+mat_core_be_control_drum.add_s_alpha_beta("c_Be")
+mat_list.append(mat_core_be_control_drum)
+
+mat_core_b4c_control_drum = openmc.Material(502,name="Core B4C Control Drum Absorber")
+mat_core_b4c_control_drum.add_nuclide("B10",0.76)
+mat_core_b4c_control_drum.add_nuclide("B11",0.04)
+mat_core_b4c_control_drum.add_nuclide("C12",0.20)
+mat_core_b4c_control_drum.temperature = mat_temp_global
+mat_core_b4c_control_drum.set_density("g/cc",2.51)
+
+mat_core_b4c_central = openmc.Material(503,name="Core B4C Central Absorber")
+mat_core_b4c_central.add_nuclide("B10",0.76)
+mat_core_b4c_central.add_nuclide("B11",0.04)
+mat_core_b4c_central.add_nuclide("C12",0.20)
+mat_core_b4c_central.temperature = mat_temp_global
+mat_core_b4c_central.set_density("g/cc",1.25)
+
+
 ############ GEOMETRY ############ 
 # All measurements are in cm unless specified
 geo_constant_pin_pitch = 2.3