+ neutronics mat file & examples

libra_toolbox/neutronics/materials.py

@@ -0,0 +1,142 @@
+import openmc
+
+
+def get_exp_cllif_density(temp, LiCl_frac=0.695):
+    """ Calculates density of ClLiF [g/cc] from temperature in Celsius
+    and molar concentration of LiCl. Valid for 660 C - 1000 C. 
+    Source: 
+    G. J. Janz, R. P. T. Tomkins, C. B. Allen; 
+    Molten Salts: Volume 4, Part 4 
+    Mixed Halide Melts Electrical Conductance, Density, Viscosity, and Surface Tension Data. 
+    J. Phys. Chem. Ref. Data 1 January 1979; 8 (1): 125–302.
+    https://doi.org/10.1063/1.555590
+    """
+    temp = temp + 273.15 # Convert temperature from Celsius to Kelvin
+    C = LiCl_frac * 100  # Convert molar concentration to molar percent
+
+    a = 2.25621
+    b = -8.20475e-3
+    c = -4.09235e-4
+    d = 6.37250e-5
+    e = -2.52846e-7
+    f = 8.73570e-9
+    g = -5.11184e-10
+
+    rho = a + b * C + c * temp + d * C**2 \
+        + e * C**3 + f * temp * C**2 + g * C * temp**2
+
+
+    return rho
+
+
+# Define Materials
+# Source: PNNL Materials Compendium April 2021
+# PNNL-15870, Rev. 2
+inconel625 = openmc.Material(name='Inconel 625')
+inconel625.set_density('g/cm3', 8.44)
+inconel625.add_element('C',  0.000990, 'wo')
+inconel625.add_element('Al', 0.003960, 'wo')
+inconel625.add_element('Si', 0.004950, 'wo')
+inconel625.add_element('P',  0.000148, 'wo')
+inconel625.add_element('S',  0.000148, 'wo')
+inconel625.add_element('Ti', 0.003960, 'wo')
+inconel625.add_element('Cr', 0.215000, 'wo')
+inconel625.add_element('Mn', 0.004950, 'wo')
+inconel625.add_element('Fe', 0.049495, 'wo')
+inconel625.add_element('Co', 0.009899, 'wo')
+inconel625.add_element('Ni', 0.580000, 'wo')
+inconel625.add_element('Nb', 0.036500, 'wo')
+inconel625.add_element('Mo', 0.090000, 'wo')
+
+# Stainless Steel 304 from PNNL Materials Compendium (PNNL-15870 Rev2)
+SS304 = openmc.Material(name="Stainless Steel 304")
+# SS304.temperature = 700 + 273
+SS304.add_element('C',  0.000800, "wo")
+SS304.add_element('Mn', 0.020000, "wo")
+SS304.add_element('P',  0.000450 , "wo")
+SS304.add_element('S',  0.000300, "wo")
+SS304.add_element('Si', 0.010000, "wo")
+SS304.add_element('Cr', 0.190000, "wo")
+SS304.add_element('Ni', 0.095000, "wo")
+SS304.add_element('Fe', 0.683450, "wo")
+SS304.set_density("g/cm3", 8.00)
+
+# Using Microtherm with 1 a% Al2O3, 27 a% ZrO2, and 72 a% SiO2
+# https://www.foundryservice.com/product/microporous-silica-insulating-boards-mintherm-microtherm-1925of-grades/
+firebrick = openmc.Material(name="Firebrick")
+# Estimate average temperature of Firebrick to be around 300 C
+# Firebrick.temperature = 273 + 300
+firebrick.add_element('Al', 0.004, 'ao')
+firebrick.add_element('O', 0.666, 'ao')
+firebrick.add_element('Si', 0.240, 'ao')
+firebrick.add_element('Zr', 0.090, 'ao')
+firebrick.set_density('g/cm3', 0.30)
+
+# alumina insulation
+# data from https://precision-ceramics.com/materials/alumina/
+alumina = openmc.Material(name='Alumina insulation')
+alumina.add_element('O', 0.6, 'ao')
+alumina.add_element('Al', 0.4, 'ao')
+alumina.set_density('g/cm3', 3.98)
+
+# air
+air = openmc.Material(name="Air")
+air.add_element("C", 0.00012399 , 'wo')
+air.add_element('N', 0.75527, 'wo')
+air.add_element('O', 0.23178, 'wo')
+air.add_element('Ar', 0.012827, 'wo')
+air.set_density('g/cm3', 0.0012)
+
+# epoxy
+epoxy = openmc.Material(name='Epoxy')
+epoxy.add_element('C', 0.70, 'wo')
+epoxy.add_element('H', 0.08, 'wo')
+epoxy.add_element('O', 0.15, 'wo')
+epoxy.add_element('N', 0.07, 'wo') 
+epoxy.set_density('g/cm3', 1.2)  
+
+# helium @5psig
+pressure = 34473.8  # Pa ~ 5 psig 
+temperature = 300  # K
+R_he = 2077  # J/(kg*K)
+density = pressure / (R_he * temperature) # in kg/cm^3
+density *= 1 / 1000 # in g/cm^3
+he = openmc.Material(name="Helium")
+he.add_element('He', 1.0, 'ao')
+he.set_density('g/cm3', density)
+
+# PbLi - natural - pure
+pbli = openmc.Material(name="pbli")
+pbli.add_element("Pb", 84.2, "ao")
+pbli.add_element("Li", 15.2, "ao")
+pbli.set_density("g/cm3", 11)
+
+flibe = openmc.Material(name="flibe")
+flibe.add_element("Li", 2.0, "ao")
+flibe.add_element("Be", 1.0, "ao")
+flibe.add_element("F", 4.0, "ao")
+flibe.set_density("g/cm3", 1.94)
+
+# lif-licl - natural - pure
+cllif_nat = openmc.Material(name='ClLiF natural')
+LiCl_frac = 0.695  # at.fr.
+
+cllif_nat.add_element('F', .5*(1 - LiCl_frac), 'ao')
+cllif_nat.add_element('Li', 1.0, 'ao')
+cllif_nat.add_element('Cl', .5*LiCl_frac, 'ao')
+cllif_nat.set_density('g/cm3', get_exp_cllif_density(650)) # 69.5 at. % LiCL at 650 C
+
+# lif-licl - natural - EuF3 spiced
+spicyclif = openmc.Material(name="spicyclif")
+spicyclif.add_element("F", .15935, "wo")
+spicyclif.add_element("Li", .17857, "wo")
+spicyclif.add_element("Cl", .6340, "wo")
+spicyclif.add_element("Eu", .0279, "wo")
+
+# FLiNaK - natural - pure
+flinak = openmc.Material(name="flinak")
+flinak.add_element("F", 50, "ao")
+flinak.add_element("Li", 23.25, "ao")
+flinak.add_element("Na", 5.75, "ao")
+flinak.add_element("K", 21, "ao")
+flinak.set_density("g/cm3", 2.020)