HydrogenSolubility

Computes the solubility of hydrogen in Zr cladding in (wt.ppm) and in (at.frac).

note:Often Created by an Action

This object can be set up automatically by using the CladdingHydrides action.

Description

This material computes the hydrogen solubility used by HydrideGrowthKinetics, HydrideNucleationKinetics, HydridePrecipitationRate, and HydrideVolumeFraction.

Hydrogen Solubility

The solubility (or effective $var element = document.getElementById("moose-equation-8e1fb34c-30cd-482e-b837-50e3b7184cbc");katex.render("TSS_D", element, {displayMode:false,throwOnError:false});$ ) is given by:

$var element = document.getElementById("moose-equation-2f0049c5-680b-4b19-b7da-ed2d658e69d5");katex.render(" TSS_D^{eff} = TSS_D + f ", element, {displayMode:true,throwOnError:false});$

where $var element = document.getElementById("moose-equation-bf845b0a-c212-42e7-902a-a9f015684235");katex.render("TSS_D", element, {displayMode:false,throwOnError:false});$ follows an Arrhenius law:

$var element = document.getElementById("moose-equation-266a9df6-a6be-4148-a571-47ef4e27ce78");katex.render(" TSS_D = TSS_{D0} \\exp{ \\left( \\frac{-Q_D}{R T} \\right) }", element, {displayMode:true,throwOnError:false});$

with $var element = document.getElementById("moose-equation-bce610aa-fada-4b2b-b74d-575d9a686ceb");katex.render("Q_D = 35459", element, {displayMode:false,throwOnError:false});$ J/mol and $var element = document.getElementById("moose-equation-064bafd3-bfbd-4a42-8c30-28dfeb2b7781");katex.render("TSS_{D0}=101999", element, {displayMode:false,throwOnError:false});$ wt.ppm as default values (Lacroix, 2019; Lacroix et al., 2021; Passelaigue et al., 2021), and $var element = document.getElementById("moose-equation-f8ae9ab8-529d-4463-999d-a311ebcdc4d5");katex.render("f", element, {displayMode:false,throwOnError:false});$ is a modifying function introduced in (Passelaigue et al., 2022) to account for the effect of the hydride volume fraction $var element = document.getElementById("moose-equation-1f12e7ae-ad73-497c-8cf0-b748c04286e0");katex.render("v_\\delta", element, {displayMode:false,throwOnError:false});$ on $var element = document.getElementById("moose-equation-a89c3cce-2fc0-464a-b128-7a899bc21b7b");katex.render("TSS_D^{eff}", element, {displayMode:false,throwOnError:false});$ :

$var element = document.getElementById("moose-equation-5a087c1f-4e6f-4d4c-be6e-7591f0d14104");katex.render("f(v_\\delta) = v_\\delta \\left\\{ g - \\left[\\left(1-\\delta\\right)TSS_D + g\\right] v_\\delta \\right\\}", element, {displayMode:true,throwOnError:false});$

with $var element = document.getElementById("moose-equation-dbb8827c-5fd4-43ab-8f1e-afbeef5ef831");katex.render("g = 200", element, {displayMode:false,throwOnError:false});$ wt.ppm and $var element = document.getElementById("moose-equation-048278c6-969d-4ab0-b5f9-5576a4957f0c");katex.render("\\delta = 1.05", element, {displayMode:false,throwOnError:false});$ as default values. The default $var element = document.getElementById("moose-equation-c09a136d-a084-4f87-b54a-0b9a60dc2a58");katex.render("TSS_D", element, {displayMode:false,throwOnError:false});$ fit with $var element = document.getElementById("moose-equation-7c00b954-9397-4e64-9565-727feab1a018");katex.render("f = 0", element, {displayMode:false,throwOnError:false});$ can be restored by setting $var element = document.getElementById("moose-equation-de6503b2-3842-4014-9070-0af1155761c1");katex.render("g = 0", element, {displayMode:false,throwOnError:false});$ wt.ppm and $var element = document.getElementById("moose-equation-78ce8236-c584-4df5-bb12-82c4ca426f2c");katex.render("\\delta = 1", element, {displayMode:false,throwOnError:false});$ .

The solubility is also computed as an atomic fraction:

$var element = document.getElementById("moose-equation-44efdc38-a4c0-4b06-aced-24951c3a4cf4");katex.render(" TSS_D^{at} = \\frac{\\dfrac{TSS_D^{eff}}{M_H}}{\\dfrac{TSS_D^{eff}}{M_H} + \\dfrac{10^6 - TSS_D^{eff}}{M_{Zr}}}", element, {displayMode:true,throwOnError:false});$

Example Input Syntax

[CladdingHydrides<<<{"href": "../../syntax/CladdingHydrides/index.html"}>>>]
  [hydrides]
    block<<<{"description": "The list of block ids for the cladding."}>>> = 0
    temperature<<<{"description": "Temperature (K)."}>>> = temp
    hydrogen_in_solution_ppm<<<{"description": "Concentration of dissolved hydrogen (wt.ppm)."}>>> = Css
    hydrogen_as_hydride_ppm<<<{"description": "Concentration of hydrogen as hydride (wt.ppm)."}>>> = Cprec
    solubility_frequency_factor<<<{"description": "Frequency factor for Arrhenius TSSd (s-1)."}>>> = 67116
    solubility_activation_energy<<<{"description": "Activation energy for Arrhenius TSSd (J/mol)."}>>> = 32294
    # solubility_g = 0
    # solubility_delta = 1
  []
[]

References

E. Lacroix. Modeling Zirconium Hydride Precipitation and Dissolution in Zirconium Alloys. PhD thesis, The Pennsylvania State University, 2019.

@phdthesis{lacroixPhd,
    Author = "Lacroix, E.",
    Title = "Modeling Zirconium Hydride Precipitation and Dissolution in Zirconium Alloys",
    Year = "2019",
    School = "The Pennsylvania State University"
}

E. Lacroix, P.-C. A. Simon, A. T. Motta, and J.D. Almer. Zirconium hydride precipitation and dissolution kinetics in the hysteresis region in zirconium alloys. Zirconium in the Nuclear Industry: 19th International Symposium, ASTM STP 1597, pages 67–91, 2021.

@article{Lacroix2019,
    author = "Lacroix, E. and Simon, P.-C. A. and Motta, A. T. and Almer, J.D.",
    title = "{Zirconium hydride precipitation and dissolution kinetics in the hysteresis region in zirconium alloys}",
    journal = "Zirconium in the Nuclear Industry: 19th International Symposium, ASTM STP 1597",
    year = "2021",
    pages = "67-91"
}

F. Passelaigue, E. Lacroix, G. Pastore, and A.T. Motta. Implementation and Validation of the Hydride Nucleation-Growth-Dissolution (HNGD) model in BISON. Journal of Nuclear Materials, 544:152683, 2021.

@article{Passelaigue2021,
    author = "Passelaigue, F. and Lacroix, E. and Pastore, G. and Motta, A.T.",
    journal = "Journal of Nuclear Materials",
    title = "{Implementation and Validation of the Hydride Nucleation-Growth-Dissolution (HNGD) model in BISON}",
    volume = "544",
    year = "2021",
    pages = "152683"
}

F. Passelaigue, P.-C. A. Simon, and A.T. Motta. Predicting the hydride rim by improving the solubility limits in the Hydride Nucleation-Growth-Dissolution (HNGD) model. Journal of Nuclear Materials, 558:153363, 2022.

@article{Passelaigue2022,
    author = "Passelaigue, F. and Simon, P.-C. A. and Motta, A.T.",
    journal = "Journal of Nuclear Materials",
    title = "{Predicting the hydride rim by improving the solubility limits in the Hydride Nucleation-Growth-Dissolution (HNGD) model}",
    volume = "558",
    year = "2022",
    pages = "153363"
}

(test/tests/hydrogen/benchmark_transients.i)

# Benchmark : Precipitation and dissolution kinetics (E. Lacroix, PhD Dissertation (2019), 5.2.3)
# In this simulation, the sample is subjected to a uniform thermal treatment that shows the kinetics
# of Nucleation, Growth and Dissolution of hydrides in a zircaloy cladding.

[GlobalParams]
  order = FIRST
  family = LAGRANGE
[]

[Mesh]
  [generated_mesh]
    type = GeneratedMeshGenerator
    dim = 2
    xmin = 0
    xmax = 25.4e-5
    ymin = 0
    ymax = 25e-5
    nx = 1
    ny = 1
    bias_x = 1
  []
[]

[Variables]
  [temp]
  []

  [Css]
    scaling=1e6
  []

  [Cprec]
    order = FIRST
    family = LAGRANGE
    scaling=1e6
  []
[]

[AuxVariables]
  # Used to prevent negative concentrations
  [bounds_dummy]
    order = FIRST
    family = LAGRANGE
  []
[]

[Bounds]
  # To prevent negative concentrations
  [Cprec_lower_bound]
    type = ConstantBounds
    variable = bounds_dummy
    bounded_variable = Cprec
    bound_type = lower
    bound_value = 0.
  []
[]

[ICs]
  [temp_init]
    variable=temp
    value=300
    type=ConstantIC
 []
 [Css_init]
   variable=Css
   value=0.06
   type=ConstantIC
 []
 [Cprec_init]
   variable=Cprec
   value=253.94
   type=ConstantIC
 []
[]

[Kernels]
  [heatflow]
    type = CoefDiffusion
    variable = temp
    coef = 1e-4
  []
  [dTdt]
    type = TimeDerivative
    variable = temp
  []
[]

[CladdingHydrides]
  [hydrides]
    block=0
    temperature = temp
    hydrogen_in_solution_ppm = Css
    hydrogen_as_hydride_ppm = Cprec
    solubility_frequency_factor = 67116
    solubility_activation_energy = 32294
    # solubility_g = 0
    # solubility_delta = 1
  []
[]

[Functions]
  [fct_temp]
    type = PiecewiseLinear
    x = '0    1969  2594    3877  4411  5499  6096  6609  7705  8419  8988  1.02E+04 1.03E+04 1.04E+04 1.05E+04 1.06E+04 1.07E+04'
    y = '300  697.4 697.4   442.7 442.7 656.6 656.6 557.7 558.1 697.4 697.8 451.2    406.4    374.2    350.89   330.3    323.13'
  []
[]

[BCs]
  [T]
    boundary= '0'
    type=FunctionDirichletBC
    variable=temp
    function = fct_temp
  []
[]

[Preconditioning]
  [smp]
    type = SMP
    full = true
  []
[]

[Executioner]

  type = Transient

  solve_type = 'PJFNK'

  petsc_options_iname = '-pc_type -snes_type'
  petsc_options_value = 'lu vinewtonrsls' # This petsc option help prevent negative concentrations

  line_search = 'none'

  l_max_its = 100
  l_tol = 8e-3

  nl_max_its = 15
  nl_rel_tol = 1e-6
  nl_abs_tol = 1e-10

  start_time = 0
  end_time = 1.07E+04
  n_startup_steps = 1

  dtmax = 20
  dtmin = 1

  [TimeStepper]
    type = IterationAdaptiveDT
    dt = 20
    timestep_limiting_function = fct_temp
    force_step_every_function_point = true
    optimal_iterations = 60
    iteration_window = 0
    linear_iteration_ratio = 100
  []
[]

[Postprocessors]
  # [temp]
  #   type = ElementAverageValue
  #   variable = 'temp'
  #   block = 0
  # []
  [Css]
    type = ElementAverageValue
    variable = 'Css'
    block = 0
  []
[]

[Outputs]
  # exodus = true
  [console]
    type = Console
    max_rows = 25
  []
  execute_on = 'timestep_end'
  csv = true
[]

Description
Hydrogen Solubility
Example Input Syntax
References