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Graphite from Shirasu 1993 #286

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Jun 6, 2024
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Graphite from Shirasu 1993 #286

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8588ed9
added graphite data from Shirasu 1993
RemDelaporteMathurin May 31, 2024
f4f3a3d
Merge branch 'main' into graphite--shirasu
RemDelaporteMathurin Jun 6, 2024
839f131
Merge branch 'main' into graphite--shirasu
RemDelaporteMathurin Jun 6, 2024
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67 changes: 67 additions & 0 deletions h_transport_materials/property_database/carbon.py
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Expand Up @@ -98,13 +98,80 @@
note="graphene MD 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
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You need Avogadro's number in there to convert to atomic density.

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This is handled by pint automatically. Pint knows that 1 mol = 6.022e23 particles


shirasu_solubility_IG_110U = Solubility(
S_0=np.exp(-14.5) * graphite_atomic_density * u.Pa**-0.5,
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I'm dumb and does Pint bring units over in the calculation? Ideally you want units of H atoms * m^-3 * Pa^0.5.

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Everything is converted to H atoms m^-3 Pa^-0.5 as long as you give it something with the same dimension.
For example, if you give mol cm^-3 Torr-0.5 then HTM (pint) will figure it out

If by mistake you don't give it the right dimension, then an error will be raised.

E_S=-18.2 * u.kJ / u.mol,
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This is the incorrect value for activation energy. It should be the B value in Table 1 with units of K^-1.

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The paper says that the enthalpy of solution ($\Delta H$) is derived from $B$ though, is it not the same thing?

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@RemDelaporteMathurin RemDelaporteMathurin Jun 6, 2024 •
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I confirm that this is correct:

B = 2190 * u.K
E = -htm.k_B * B

print(E.to(u.kJ / u.mol))

produces

-18.207968941253718 kilojoule / mole

Plus, $B$ has units of K not K^-1 since $\ln{K} = A + B/T$

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:
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16 changes: 16 additions & 0 deletions h_transport_materials/references.bib
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Expand Up @@ -2674,4 +2674,20 @@ @article{petucci_diffusion_2013
month = jul,
year = {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},
}
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