Merge pull request #286 from RemDelaporteMathurin/graphite--shirasu

h_transport_materials/property_database/carbon.py

@@ -98,13 +98,80 @@
     note="H2 diffusion in graphene calculated by molecular dynamics. Data from table III",
 )
 
+import numpy as np
+
+graphite_density = 2.266 * u.g / u.cm**3
+
+carbon_atomic_mass = 12.011 * u.g / u.mol
+
+graphite_atomic_density = graphite_density / carbon_atomic_mass
+
+shirasu_solubility_IG_110U = Solubility(
+    S_0=np.exp(-14.5) * graphite_atomic_density * u.Pa**-0.5,
+    E_S=-18.2 * u.kJ / u.mol,
+    source="shirasu_thermodynamic_1993",
+    note="graphite IG-110U, data from Table 1",
+    range=(u.Quantity(700, u.degC), u.Quantity(1000, u.degC)),
+    isotope="H",
+)
+
+shirasu_solubility_POCO_AXS_5Q = Solubility(
+    S_0=np.exp(-15.6) * graphite_atomic_density * u.Pa**-0.5,
+    E_S=-21.5 * u.kJ / u.mol,
+    source="shirasu_thermodynamic_1993",
+    note="graphite POCO AXS-5Q, data from Table 1",
+    range=(u.Quantity(700, u.degC), u.Quantity(1000, u.degC)),
+    isotope="H",
+)
+
+shirasu_solubility_ISO_880U_low_temp = Solubility(
+    S_0=np.exp(-15.8) * graphite_atomic_density * u.Pa**-0.5,
+    E_S=-22.0 * u.kJ / u.mol,
+    source="shirasu_thermodynamic_1993",
+    note="graphite ISO-880U, data from Table 1",
+    range=(u.Quantity(700, u.degC), u.Quantity(900, u.degC)),
+    isotope="H",
+)
+
+shirasu_solubility_ISO_880U_high_temp = Solubility(
+    S_0=np.exp(-18.5) * graphite_atomic_density * u.Pa**-0.5,
+    E_S=-48.2 * u.kJ / u.mol,
+    source="shirasu_thermodynamic_1993",
+    note="graphite ISO-880U, data from Table 1",
+    range=(u.Quantity(900, u.degC), u.Quantity(1000, u.degC)),
+    isotope="H",
+)
+
+shirasu_solubility_EK_98_low_temp = Solubility(
+    S_0=np.exp(-14.7) * graphite_atomic_density * u.Pa**-0.5,
+    E_S=-13.5 * u.kJ / u.mol,
+    source="shirasu_thermodynamic_1993",
+    note="graphite EK-98, data from Table 1",
+    range=(u.Quantity(700, u.degC), u.Quantity(800, u.degC)),
+    isotope="H",
+)
+
+shirasu_solubility_EK_98_high_temp = Solubility(
+    S_0=np.exp(-18.5) * graphite_atomic_density * u.Pa**-0.5,
+    E_S=-47.6 * u.kJ / u.mol,
+    source="shirasu_thermodynamic_1993",
+    note="graphite EK-98, data from Table 1",
+    range=(u.Quantity(800, u.degC), u.Quantity(1000, u.degC)),
+    isotope="H",
+)
 
 properties = [
     causey_diffusivity,
     atsumi_diffusivity,
     atsumi_solubility,
     petucci_diffusivity_graphite,
     petucci_diffusivity_graphene,
+    shirasu_solubility_IG_110U,
+    shirasu_solubility_POCO_AXS_5Q,
+    shirasu_solubility_ISO_880U_low_temp,
+    shirasu_solubility_ISO_880U_high_temp,
+    shirasu_solubility_EK_98_low_temp,
+    shirasu_solubility_EK_98_high_temp,
 ]
 
 for prop in properties:

h_transport_materials/references.bib

@@ -2692,6 +2692,22 @@ @article{petucci_diffusion_2013
 	pages = {044706},
 }
 
+@article{shirasu_thermodynamic_1993,
+	title = {Thermodynamic analysis of hydrogen solubility in graphite},
+	volume = {200},
+	issn = {0022-3115},
+	url = {https://www.sciencedirect.com/science/article/pii/002231159390332S},
+	doi = {10.1016/0022-3115(93)90332-S},
+	abstract = {The hydrogen solubility in isotropic graphites ISO 880U and EK 98 has been measured in the temperature range of 700–1000°C at pressures below 2 × 104Pa. The solubility data obtained closely obeyed Sieverts' law. The hydrogen solubility and the enthalpy of solution for ISO 880U and EK 98 graphites were compared with those for isotropic graphites IG 110U and POCO AXF-5Q. The hydrogen solubility in a highly oriented pyrolytic graphite PGCCL has also been measured at 1000°C. It was an order of magnitude lower than that in isotropic graphites. Partial thermodynamic functions of hydrogen in isotropic graphites were obtained by a dilute solution model and discussed.},
+	number = {2},
+	urldate = {2024-05-31},
+	journal = {Journal of Nuclear Materials},
+	author = {Shirasu, Yoshirou and Yamanaka, Shinsuke and Miyake, Masanobu},
+	month = apr,
+	year = {1993},
+	pages = {218--222},
+}
+
 @article{fuerst_hastelloyn_2024,
 	title = {Hydrogen and deuterium permeation in Hastelloy N},
 	journal = {Journal of Nuclear Materials},