Merge pull request #298 from KulaginVladimir/Zhou2024_WCrFe

Zhou 2024 H, D, T diffusivities in Fe, Cr, W

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_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/iron.py

@@ -124,6 +124,69 @@
     note="gamma phase",
 )
 
+zhou_diffusivity_iron_h_model1 = Diffusivity(
+    D_0=1.458e-7 * u.m**2 * u.s**-1,
+    E_D=0.0817 * 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_iron_h_model4 = Diffusivity(
+    D_0=1.076e-7 * u.m**2 * u.s**-1,
+    E_D=0.0734 * 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_iron_d_model1 = Diffusivity(
+    D_0=1.143e-7 * u.m**2 * u.s**-1,
+    E_D=0.0874 * 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_iron_d_model4 = Diffusivity(
+    D_0=8.482e-8 * u.m**2 * u.s**-1,
+    E_D=0.0810 * 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_iron_t_model1 = Diffusivity(
+    D_0=9.754e-8 * u.m**2 * u.s**-1,
+    E_D=0.0889 * 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_iron_t_model4 = Diffusivity(
+    D_0=7.190e-8 * u.m**2 * u.s**-1,
+    E_D=0.0833 * 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 = [
     volkl_diffusivity,
     tahara_diffusivity_H,
@@ -136,6 +199,12 @@
     addach_diffusivity,
     masui_permeability_alpha,
     masui_permeability_gamma,
+    zhou_diffusivity_iron_h_model1,
+    zhou_diffusivity_iron_h_model4,
+    zhou_diffusivity_iron_d_model1,
+    zhou_diffusivity_iron_d_model4,
+    zhou_diffusivity_iron_t_model1,
+    zhou_diffusivity_iron_t_model4,
 ]
 
 for prop in properties:

h_transport_materials/property_database/tungsten/tungsten.py

@@ -488,6 +488,69 @@
     note="Table 2 CR",
 )
 
+zhou_diffusivity_tungsten_h_model1 = Diffusivity(
+    D_0=1.934e-7 * u.m**2 * u.s**-1,
+    E_D=0.201 * 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_tungsten_h_model4 = Diffusivity(
+    D_0=1.876e-7 * u.m**2 * u.s**-1,
+    E_D=0.201 * 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_tungsten_d_model1 = Diffusivity(
+    D_0=1.509e-7 * u.m**2 * u.s**-1,
+    E_D=0.206 * 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_tungsten_d_model4 = Diffusivity(
+    D_0=1.460e-7 * u.m**2 * u.s**-1,
+    E_D=0.206 * 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_tungsten_t_model1 = Diffusivity(
+    D_0=1.270e-7 * u.m**2 * u.s**-1,
+    E_D=0.207 * 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_tungsten_t_model4 = Diffusivity(
+    D_0=1.226e-7 * u.m**2 * u.s**-1,
+    E_D=0.207 * 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 = [
     frauenfelder_diffusivity,
     liu_diffusivity_tungsten,
@@ -536,6 +599,12 @@
     byeon_diffusivity_CR,
     byeon_permeability_IG,
     byeon_permeability_CR,
+    zhou_diffusivity_tungsten_h_model1,
+    zhou_diffusivity_tungsten_h_model4,
+    zhou_diffusivity_tungsten_d_model1,
+    zhou_diffusivity_tungsten_d_model4,
+    zhou_diffusivity_tungsten_t_model1,
+    zhou_diffusivity_tungsten_t_model4,
 ]
 
 for prop in properties:

h_transport_materials/references.bib

@@ -2766,4 +2766,19 @@ @techreport{wille_hydrogen_1981
 	month = apr,
 	year = {1981},
 	doi = {10.2172/6420120},
+}
+
+@article{zhou_thermal_2024,
+	title = {Thermal expansion, lattice vibration, and isotope effect on hydrogen diffusion in {BCC} {Fe}, {Cr}, and {W} from first-principles calculations},
+	volume = {160},
+	issn = {0021-9606},
+	url = {https://doi.org/10.1063/5.0204192},
+	doi = {10.1063/5.0204192},
+	number = {18},
+	urldate = {2024-10-09},
+	journal = {The Journal of Chemical Physics},
+	author = {Zhou, Ziling and Nie, Rui and Wang, Yu and Guo, Jingni and Xie, Feng and Cao, Jianzhu and Wen, Yanwei and Shan, Bin},
+	month = may,
+	year = {2024},
+	pages = {184703},
 }

tests/test_arhenius_property.py

@@ -159,9 +159,7 @@ def test_no_units_preexp_raises_warning():
     with pytest.warns(
         UserWarning, match="no units were given with pre-exponential factor"
     ):
-        htm.ArrheniusProperty(
-            0.1, act_energy=0.1 * htm.ureg.eV * htm.ureg.particle**-1
-        )
+        htm.ArrheniusProperty(0.1, act_energy=0.1 * htm.ureg.eV * htm.ureg.particle**-1)
 
 
 def test_no_units_act_energy_raises_warning():