Merge branch 'main' into pdcu

h_transport_materials/material.py

@@ -153,6 +153,7 @@ class PalladiumAlloy(Alloy):
 PDAG = PalladiumAlloy("pdag")
 ZIRCONIUM = PureMetal("zirconium", "Zr")
 YTTRIUM = PureMetal("yttrium", "Y")
+CHROMIUM = PureMetal("chromium", "Cr")
 
 ALUMINA = Compound("alumina")
 EUROFER = Steel("eurofer_97")

h_transport_materials/property.py

@@ -619,12 +619,8 @@ def data_y(self, value):
         self._data_y = value
 
     def set_law_from_quantity(self, quantity):
-        sievert_units = (
-            ureg.particle * ureg.meter**-1 * ureg.second**-1 * ureg.Pa**-0.5
-        )
-        henry_units = (
-            ureg.particle * ureg.meter**-1 * ureg.second**-1 * ureg.Pa**-1
-        )
+        sievert_units = ureg.particle * ureg.meter**-1 * ureg.second**-1 * ureg.Pa**-0.5
+        henry_units = ureg.particle * ureg.meter**-1 * ureg.second**-1 * ureg.Pa**-1
         if quantity.check(sievert_units):
             self.law = "sievert"
         elif quantity.check(henry_units):
@@ -637,9 +633,7 @@ def set_law_from_quantity(self, quantity):
     @property
     def units(self):
         if self.law == "sievert":
-            return (
-                ureg.particle * ureg.meter**-1 * ureg.second**-1 * ureg.Pa**-0.5
-            )
+            return ureg.particle * ureg.meter**-1 * ureg.second**-1 * ureg.Pa**-0.5
         elif self.law == "henry":
             return ureg.particle * ureg.meter**-1 * ureg.second**-1 * ureg.Pa**-1
 

h_transport_materials/property_database/FeCrAl/__init__.py

@@ -5,4 +5,3 @@
 from . import t54y
 from . import thermacore
 from . import thermacore_oxidized
-

h_transport_materials/property_database/FeCrAl/apmt/apmt.py

@@ -1,7 +1,7 @@
 import h_transport_materials as htm
 from h_transport_materials import (
     Permeability,
-) 
+)
 import numpy as np
 
 u = htm.ureg
@@ -12,8 +12,8 @@
 )
 
 Hu_perm = Permeability(
-    data_T=(1000 / data[:,0]) * u.K,
-    data_y=data[:,1] * u.mol * u.m**(-1) * u.s**(-1) * u.MPa**(-0.5),
+    data_T=(1000 / data[:, 0]) * u.K,
+    data_y=data[:, 1] * u.mol * u.m ** (-1) * u.s ** (-1) * u.MPa ** (-0.5),
     source="hu_hydrogen_2015",
     isotope="H",
     note="Figure 6",

h_transport_materials/property_database/FeCrAl/fe22cr5al/__init__.py

@@ -1,2 +1 @@
 from . import fe22cr5al
-

h_transport_materials/property_database/FeCrAl/fe22cr5al/fe22cr5al.py

@@ -1,7 +1,7 @@
 import h_transport_materials as htm
 from h_transport_materials import (
     Permeability,
-) 
+)
 import numpy as np
 
 u = htm.ureg
@@ -12,8 +12,8 @@
 )
 
 xu_perm = Permeability(
-    data_T=(1000 / data[:,0]) * u.K,
-    data_y=data[:,1] * u.mol * u.m**(-1) * u.s**(-1) * u.Pa**(-.5),
+    data_T=(1000 / data[:, 0]) * u.K,
+    data_y=data[:, 1] * u.mol * u.m ** (-1) * u.s ** (-1) * u.Pa ** (-0.5),
     source="xu_studies_2016",
     isotope="D",
     note="Figure 1, oxidised",

h_transport_materials/property_database/FeCrAl/oxidized_1605/__init__.py

@@ -1,2 +1 @@
 from . import oxidized_1605
-

h_transport_materials/property_database/FeCrAl/oxidized_1605/oxidized_1605.py

@@ -1,7 +1,7 @@
 import h_transport_materials as htm
 from h_transport_materials import (
     Permeability,
-) 
+)
 import numpy as np
 
 u = htm.ureg
@@ -12,8 +12,8 @@
 )
 
 ash_perm = Permeability(
-    data_T=(1000 / data[:,0]) * u.K,
-    data_y=data[:,1] * u.micromol * u.m**(-1) * u.s**(-1) * u.kPa**(-.5),
+    data_T=(1000 / data[:, 0]) * u.K,
+    data_y=data[:, 1] * u.micromol * u.m ** (-1) * u.s ** (-1) * u.kPa ** (-0.5),
     source="ashdown_alloy_1980",
     isotope="H",
 )

h_transport_materials/property_database/FeCrAl/t35y/__init__.py

@@ -1,2 +1 @@
 from . import t35y
-

h_transport_materials/property_database/FeCrAl/t35y/t35y.py

@@ -1,7 +1,7 @@
 import h_transport_materials as htm
 from h_transport_materials import (
     Permeability,
-) 
+)
 import numpy as np
 
 u = htm.ureg
@@ -12,8 +12,8 @@
 )
 
 Hu_perm = Permeability(
-    data_T=(1000 / data[:,0]) * u.K,
-    data_y=data[:,1] * u.mol * u.m**(-1) * u.s**(-1) * u.MPa**(-.5),
+    data_T=(1000 / data[:, 0]) * u.K,
+    data_y=data[:, 1] * u.mol * u.m ** (-1) * u.s ** (-1) * u.MPa ** (-0.5),
     source="hu_hydrogen_2015",
     isotope="H",
     note="Figure 6",

h_transport_materials/property_database/FeCrAl/t54y/__init__.py

@@ -1,2 +1 @@
 from . import t54y
-

h_transport_materials/property_database/FeCrAl/t54y/t54y.py

@@ -1,7 +1,7 @@
 import h_transport_materials as htm
 from h_transport_materials import (
     Permeability,
-) 
+)
 import numpy as np
 
 u = htm.ureg
@@ -12,8 +12,8 @@
 )
 
 Hu_perm = Permeability(
-    data_T=(1000 / data[:,0]) * u.K,
-    data_y=data[:,1] * u.mol * u.m**(-1) * u.s**(-1) * u.MPa**(-.5),
+    data_T=(1000 / data[:, 0]) * u.K,
+    data_y=data[:, 1] * u.mol * u.m ** (-1) * u.s ** (-1) * u.MPa ** (-0.5),
     source="hu_hydrogen_2015",
     isotope="H",
     note="Figure 6",

h_transport_materials/property_database/FeCrAl/thermacore/__init__.py

@@ -1,2 +1 @@
 from . import thermacore
-

h_transport_materials/property_database/FeCrAl/thermacore/thermacore.py

@@ -1,7 +1,7 @@
 import h_transport_materials as htm
 from h_transport_materials import (
     Permeability,
-) 
+)
 import numpy as np
 
 u = htm.ureg
@@ -12,8 +12,8 @@
 )
 
 van_perm = Permeability(
-    data_T=(1000 / data[:,0]) * u.K,
-    data_y=data[:,1] * u.micromol * u.m**(-1) * u.s**(-1) * u.kPa**(-.5),
+    data_T=(1000 / data[:, 0]) * u.K,
+    data_y=data[:, 1] * u.micromol * u.m ** (-1) * u.s ** (-1) * u.kPa ** (-0.5),
     source="vandeventer_hydrogen_1980",
     isotope="H",
     note="Figure 2",

h_transport_materials/property_database/FeCrAl/thermacore_oxidized/__init__.py

@@ -1,2 +1 @@
 from . import thermacore_oxidized
-

h_transport_materials/property_database/FeCrAl/thermacore_oxidized/thermacore_oxidized.py

@@ -1,7 +1,7 @@
 import h_transport_materials as htm
 from h_transport_materials import (
     Permeability,
-) 
+)
 import numpy as np
 
 u = htm.ureg
@@ -12,8 +12,8 @@
 )
 
 van_perm = Permeability(
-    data_T=(1000 / data[:,0]) * u.K,
-    data_y=data[:,1] * u.micromol * u.m**(-1) * u.s**(-1) * u.kPa**(-.5),
+    data_T=(1000 / data[:, 0]) * u.K,
+    data_y=data[:, 1] * u.micromol * u.m ** (-1) * u.s ** (-1) * u.kPa ** (-0.5),
     source="vandeventer_hydrogen_1980",
     isotope="H",
     note="Figure 2",

h_transport_materials/property_database/__init__.py

@@ -72,3 +72,5 @@
 from . import palladium_copper
 
 from . import sic
+
+from . import chromium

h_transport_materials/property_database/chromium.py

@@ -0,0 +1,81 @@
+import h_transport_materials as htm
+from h_transport_materials import Diffusivity
+
+u = htm.ureg
+
+zhou_diffusivity_chromium_h_model1 = Diffusivity(
+    D_0=1.680e-7 * u.m**2 * u.s**-1,
+    E_D=0.0994 * u.eV * u.particle**-1,
+    range=(297 * u.K, 1000 * u.K),
+    source="zhou_thermal_2024",
+    isotope="H",
+    note="Table 2. Model 1 considering only hydrogen isotope vibrations",
+)
+
+zhou_diffusivity_chromium_h_model4 = Diffusivity(
+    D_0=1.366e-7 * u.m**2 * u.s**-1,
+    E_D=0.0998 * u.eV * u.particle**-1,
+    range=(297 * u.K, 1000 * u.K),
+    source="zhou_thermal_2024",
+    isotope="H",
+    note=(
+        "Table 2. Model 4 considering lattice pDOS coupled "
+        "with hydrogen isotope vibrations and thermal expansion"
+    ),
+)
+
+zhou_diffusivity_chromium_d_model1 = Diffusivity(
+    D_0=1.383e-7 * u.m**2 * u.s**-1,
+    E_D=0.111 * u.eV * u.particle**-1,
+    range=(297 * u.K, 1000 * u.K),
+    source="zhou_thermal_2024",
+    isotope="D",
+    note="Table S2 of suplementary materials. Model 1 considering only hydrogen isotope vibrations",
+)
+
+zhou_diffusivity_chromium_d_model4 = Diffusivity(
+    D_0=1.110e-7 * u.m**2 * u.s**-1,
+    E_D=0.110 * u.eV * u.particle**-1,
+    range=(297 * u.K, 1000 * u.K),
+    source="zhou_thermal_2024",
+    isotope="D",
+    note=(
+        "Table S2 of suplementary materials. Model 4 considering lattice pDOS coupled "
+        "with hydrogen isotope vibrations and thermal expansion"
+    ),
+)
+
+zhou_diffusivity_chromium_t_model1 = Diffusivity(
+    D_0=1.204e-7 * u.m**2 * u.s**-1,
+    E_D=0.114 * u.eV * u.particle**-1,
+    range=(297 * u.K, 1000 * u.K),
+    source="zhou_thermal_2024",
+    isotope="T",
+    note="Table S2 of suplementary materials. Model 1 considering only hydrogen isotope vibrations",
+)
+
+zhou_diffusivity_chromium_t_model4 = Diffusivity(
+    D_0=9.539e-8 * u.m**2 * u.s**-1,
+    E_D=0.114 * u.eV * u.particle**-1,
+    range=(297 * u.K, 1000 * u.K),
+    source="zhou_thermal_2024",
+    isotope="T",
+    note=(
+        "Table S2 of suplementary materials. Model 4 considering lattice pDOS coupled "
+        "with hydrogen isotope vibrations and thermal expansion"
+    ),
+)
+
+properties = [
+    zhou_diffusivity_chromium_h_model1,
+    zhou_diffusivity_chromium_h_model4,
+    zhou_diffusivity_chromium_d_model1,
+    zhou_diffusivity_chromium_d_model4,
+    zhou_diffusivity_chromium_t_model1,
+    zhou_diffusivity_chromium_t_model4,
+]
+
+for prop in properties:
+    prop.material = htm.CHROMIUM
+
+htm.database += properties

h_transport_materials/property_database/eurofer_97/eurofer_97.py

@@ -8,11 +8,7 @@
 
 aiello_permeability_H = Permeability(
     data_T=1000 / aiello_permeability_data["H"]["x"] * u.K,
-    data_y=aiello_permeability_data["H"]["y"]
-    * u.mol
-    * u.m**-1
-    * u.Pa**-0.5
-    * u.s**-1,
+    data_y=aiello_permeability_data["H"]["y"] * u.mol * u.m**-1 * u.Pa**-0.5 * u.s**-1,
     source="aiello_hydrogen_2002",
     isotope="H",
     note="in the paper, only the 3 hottest points are fitted to measure lattice diffusion only",
@@ -21,16 +17,14 @@
 
 aiello_permeability_D = Permeability(
     data_T=1000 / aiello_permeability_data["D"]["x"] * u.K,
-    data_y=aiello_permeability_data["D"]["y"]
-    * u.mol
-    * u.m**-1
-    * u.Pa**-0.5
-    * u.s**-1,
+    data_y=aiello_permeability_data["D"]["y"] * u.mol * u.m**-1 * u.Pa**-0.5 * u.s**-1,
     source="aiello_hydrogen_2002",
     isotope="D",
     note="in the paper, only the 3 hottest points are fitted to measure lattice diffusion only",
 )
 
+
+
 aiello_diffusivity_data = htm.structure_data_from_wpd("aiello_2002/diffusivity.csv")
 
 aiello_diffusivity_H = Diffusivity(
@@ -50,6 +44,24 @@
     note="in the paper, only the 3 hottest points are fitted to measure lattice diffusion only",
 )
 
+aiello_solubility_D = Solubility(
+    S_0=aiello_permeability_D.pre_exp/aiello_diffusivity_D.pre_exp,
+    E_S=aiello_permeability_D.act_energy - aiello_diffusivity_D.act_energy,
+    range=aiello_permeability_D.range,
+    source="aiello_hydrogen_2002",
+    isotope="D",
+    note="there is a typo in Eq 2 of the paper. This property is obtained by dividing the permeability by the diffusivity.",
+)
+
+aiello_solubility_H = Solubility(
+    S_0=aiello_permeability_H.pre_exp/aiello_diffusivity_H.pre_exp,
+    E_S=aiello_permeability_H.act_energy - aiello_diffusivity_H.act_energy,
+    range=aiello_permeability_H.range,
+    source="aiello_hydrogen_2002",
+    isotope="H",
+    note="This property is obtained by dividing the permeability by the diffusivity.",
+)
+
 chen_permeability_data = np.genfromtxt(
     htm.absolute_path("chen_2021/permeability.csv"),
     delimiter=",",
@@ -92,11 +104,7 @@
 
 esteban_permeability = Permeability(
     data_T=1000 / esteban_permeability_data[:, 0] * u.K,
-    data_y=esteban_permeability_data[:, 1]
-    * u.mol
-    * u.m**-1
-    * u.Pa**-0.5
-    * u.s**-1,
+    data_y=esteban_permeability_data[:, 1] * u.mol * u.m**-1 * u.Pa**-0.5 * u.s**-1,
     source="esteban_hydrogen_2007",
     isotope="H",
 )
@@ -175,6 +183,8 @@
     aiello_permeability_D,
     aiello_diffusivity_H,
     aiello_diffusivity_D,
+    aiello_solubility_H,
+    aiello_solubility_D,
     chen_permeability,
     chen_diffusivity,
     chen_solubility,

h_transport_materials/property_database/flinak/flinak.py

@@ -47,9 +47,7 @@
 )
 
 data_nakamura_sol_flinak_T = 1 / data_nakamura["sol_flinakx"] * u.K
-data_nakamura_sol_flinak_y = (
-    data_nakamura["sol_flinaky"] * u.mol * u.m**-3 * u.Pa**-1
-)
+data_nakamura_sol_flinak_y = data_nakamura["sol_flinaky"] * u.mol * u.m**-3 * u.Pa**-1
 nakamura_solubility_h = Solubility(
     data_T=data_nakamura_sol_flinak_T,
     data_y=data_nakamura_sol_flinak_y,