Merge pull request #285 from RemDelaporteMathurin/graphene

Graphene and Graphite diffusivities by Petucci 2013

h_transport_materials/property_database/carbon.py

@@ -34,7 +34,78 @@
     isotope="H",
 )
 
-properties = [causey_diffusivity, atsumi_diffusivity, atsumi_solubility]
+data_T_petucci_graphite = [
+    90.0,
+    100.0,
+    110.0,
+    125.0,
+    150.0,
+    175.0,
+    200.0,
+    250.0,
+    300.0,
+    350.0,
+    400.0,
+    450.0,
+    500.0,
+    550.0,
+    600.0,
+    650.0,
+    700.0,
+] * u.K
+data_y_petucci_graphite = (
+    [
+        2.16,
+        2.97,
+        3.16,
+        3.56,
+        4.08,
+        6.10,
+        10.95,
+        16.96,
+        25.76,
+        33.61,
+        38.41,
+        43.77,
+        60.75,
+        69.45,
+        82.01,
+        86.16,
+        89.95,
+    ]
+    * u.angstrom**2
+    * u.ps**-1
+)
+
+petucci_diffusivity_graphite = Diffusivity(
+    data_T=data_T_petucci_graphite,
+    data_y=data_y_petucci_graphite,
+    source="petucci_diffusion_2013",
+    isotope="H",
+    note="H2 diffusion in graphite calculated by molecular dynamics. Data from table III",
+)
+
+
+data_T_petucci_graphene = [40.0, 50.0, 60.0, 70.0, 80.0, 90.0, 100.0] * u.K
+data_y_petucci_graphene = (
+    [175.71, 385.92, 490.17, 656.99, 789.03, 849.91, 1082.79] * u.angstrom**2 * u.ps**-1
+)
+petucci_diffusivity_graphene = Diffusivity(
+    data_T=data_T_petucci_graphene,
+    data_y=data_y_petucci_graphene,
+    source="petucci_diffusion_2013",
+    isotope="H",
+    note="H2 diffusion in graphene calculated by molecular dynamics. Data from table III",
+)
+
+
+properties = [
+    causey_diffusivity,
+    atsumi_diffusivity,
+    atsumi_solubility,
+    petucci_diffusivity_graphite,
+    petucci_diffusivity_graphene,
+]
 
 for prop in properties:
     prop.material = htm.CARBON

h_transport_materials/references.bib

@@ -2660,16 +2660,32 @@ @article{shimada_tritium_2019
 	file = {ScienceDirect Snapshot:C\:\\Users\\remidm\\Zotero\\storage\\K6L4T4HI\\S0920379619304041.html:text/html},
 }
 
+@article{petucci_diffusion_2013,
+	title = {Diffusion, adsorption, and desorption of molecular hydrogen on graphene and in graphite},
+	volume = {139},
+	issn = {0021-9606},
+	url = {https://doi.org/10.1063/1.4813919},
+	doi = {10.1063/1.4813919},
+	abstract = {The diffusion of molecular hydrogen (H2) on a layer of graphene and in the interlayer space between the layers of graphite is studied using molecular dynamics computer simulations. The interatomic interactions were modeled by an Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential. Molecular statics calculations of H2 on graphene indicate binding energies ranging from 41 meV to 54 meV and migration barriers ranging from 3 meV to 12 meV. The potential energy surface of an H2 molecule on graphene, with the full relaxations of molecular hydrogen and carbon atoms is calculated. Barriers for the formation of H2 through the Langmuir-Hinshelwood mechanism are calculated. Molecular dynamics calculations of mean square displacements and average surface lifetimes of H2 on graphene at various temperatures indicate a diffusion barrier of 9.8 meV and a desorption barrier of 28.7 meV. Similar calculations for the diffusion of H2 in the interlayer space between the graphite sheets indicate high and low temperature regimes for the diffusion with barriers of 51.2 meV and 11.5 meV. Our results are compared with those of first principles.},
+	number = {4},
+	urldate = {2024-05-31},
+	journal = {The Journal of Chemical Physics},
+	author = {Petucci, Justin and LeBlond, Carl and Karimi, Majid and Vidali, Gianfranco},
+	month = jul,
+	year = {2013},
+	pages = {044706},
+}
+
 @article{fuerst_hastelloyn_2024,
-title = {Hydrogen and deuterium permeation in Hastelloy N},
-journal = {Journal of Nuclear Materials},
-volume = {589},
-pages = {154851},
-year = {2024},
-issn = {0022-3115},
-doi = {https://doi.org/10.1016/j.jnucmat.2023.154851},
-url = {https://www.sciencedirect.com/science/article/pii/S0022311523006189},
-author = {Thomas F. Fuerst and Masashi Shimada and Hanns Gietl and Paul W. Humrickhouse},
-keywords = {Hydrogen, Tritium, Permeation, Hastelloy N, FLiBe},
-abstract = {Hastelloy N was chosen as the fluoride salt-contacting structural material for the Molten Salt Reactor Experiment due to its excellent compatibility with the fuel salt FLiBe. FLiBe is currently investigated for several advanced fusion and fission reactor concepts where tritium generation in the FLiBe is anticipated. Knowledge of hydrogen transport properties through Hastelloy N is important to understand how tritium would permeate through this material and result in an unintentional release. In this study, the hydrogen and deuterium permeability, diffusivity, and solubility were measured from 500 to 700 °C at a primary-side pressure of 10 kPa in a well-characterized sample of Hastelloy N. The prepared polycrystalline Hastelloy N had C and O impurities present on the surface. These impurities were investigated using Auger Emission Spectroscopy and Ar depth profiling. The adventitious C was removed upon the first Ar sputter cycle whereas O persisted deeper into the sample. For permeation experiments, applied deuterium pressures ranged from 13 Pa to 100 kPa and deuterium transport remained in the diffusion-limited regime (J ∝ P0.5) throughout the pressure range examined. Two methods are employed to measure the effective hydrogen and deuterium diffusivity: rise and decline. The decline method produced improved statistical model fits for calculating the effective diffusion coefficient compared to the rise method. The resultant transport properties compared well to published values for other nickel alloys.}
+	title = {Hydrogen and deuterium permeation in Hastelloy N},
+	journal = {Journal of Nuclear Materials},
+	volume = {589},
+	pages = {154851},
+	year = {2024},
+	issn = {0022-3115},
+	doi = {https://doi.org/10.1016/j.jnucmat.2023.154851},
+	url = {https://www.sciencedirect.com/science/article/pii/S0022311523006189},
+	author = {Thomas F. Fuerst and Masashi Shimada and Hanns Gietl and Paul W. Humrickhouse},
+	keywords = {Hydrogen, Tritium, Permeation, Hastelloy N, FLiBe},
+	abstract = {Hastelloy N was chosen as the fluoride salt-contacting structural material for the Molten Salt Reactor Experiment due to its excellent compatibility with the fuel salt FLiBe. FLiBe is currently investigated for several advanced fusion and fission reactor concepts where tritium generation in the FLiBe is anticipated. Knowledge of hydrogen transport properties through Hastelloy N is important to understand how tritium would permeate through this material and result in an unintentional release. In this study, the hydrogen and deuterium permeability, diffusivity, and solubility were measured from 500 to 700 °C at a primary-side pressure of 10 kPa in a well-characterized sample of Hastelloy N. The prepared polycrystalline Hastelloy N had C and O impurities present on the surface. These impurities were investigated using Auger Emission Spectroscopy and Ar depth profiling. The adventitious C was removed upon the first Ar sputter cycle whereas O persisted deeper into the sample. For permeation experiments, applied deuterium pressures ranged from 13 Pa to 100 kPa and deuterium transport remained in the diffusion-limited regime (J ∝ P0.5) throughout the pressure range examined. Two methods are employed to measure the effective hydrogen and deuterium diffusivity: rise and decline. The decline method produced improved statistical model fits for calculating the effective diffusion coefficient compared to the rise method. The resultant transport properties compared well to published values for other nickel alloys.}
 }