TrappingMaterial

construction:Incomplete interface

Currently the trapping material class is hard-coded to require inputs for precisely 3 trap types. The density and energy parameters can be set to 0 for those not in use. Soon this interface will be replaced using array variables to allow more flexibility.

Overview

The trapping material class accepts as inputs all the material parameters expected for basic tritium diffusion simulations. Based on inputs provided, the Trapping Material object then declares new material properties for all quantities required by the Achlys kernels, namely:

The diffusion coefficient, $var element = document.getElementById("moose-equation-7746f92f-fd23-4f40-9bbf-1d5b5e9578a6");katex.render("D", element, {displayMode:false,throwOnError:false});$
The trapping reaction rate, $var element = document.getElementById("moose-equation-458e3526-2786-45fd-b2fa-fb3f0293824e");katex.render("\\nu_m", element, {displayMode:false,throwOnError:false});$
The de-trapping reaction rate for each trap, $var element = document.getElementById("moose-equation-9311ddd7-f7af-4653-a005-aa4dac60a01d");katex.render("\\nu_i", element, {displayMode:false,throwOnError:false});$

These parameters are heavily temperature dependant and will be updated based on a coupled Temperature variable.

$var element = document.getElementById("moose-equation-be7cfb25-dc9a-4280-b7a0-a372b88a762b");katex.render("D", element, {displayMode:false,throwOnError:false});$ is the diffusivity of the species through some material in units of $var element = document.getElementById("moose-equation-d984d992-64fd-4be0-a15c-3c44895f0963");katex.render("m^{2}s^{-1}", element, {displayMode:false,throwOnError:false});$ . This is modelled by an Arhhenius relation as given by Eq. (1). $(1)var element = document.getElementById("moose-equation-a9cf12df-f5ff-4369-9f74-73db4c8f93ee");katex.render(" D(T) = D_0 \\exp \\left( -E_{diff} / k_{B} T \\right)", element, {displayMode:true,throwOnError:false});$

$var element = document.getElementById("moose-equation-4adbaab8-100e-4218-9eee-8a32d32433d6");katex.render("\\nu_{m}", element, {displayMode:false,throwOnError:false});$ , in units of $var element = document.getElementById("moose-equation-d816907b-0679-4075-94ce-6bc945c612c8");katex.render("m^{3}s^{-1}", element, {displayMode:false,throwOnError:false});$ , is the reaction rate for the trapping process and is modelled by Eq. (2) where $var element = document.getElementById("moose-equation-f464620e-6353-4a80-8db6-de65a54520aa");katex.render("\\lambda", element, {displayMode:false,throwOnError:false});$ is the lattice constant in $var element = document.getElementById("moose-equation-a5b5aabd-6ed5-4651-8404-eea642c306be");katex.render("m", element, {displayMode:false,throwOnError:false});$ and $var element = document.getElementById("moose-equation-ced60a4f-118a-4368-b205-458083c66e6c");katex.render("N_{sol}", element, {displayMode:false,throwOnError:false});$ is the number density of solute sites in the material. $(2)var element = document.getElementById("moose-equation-adeaed62-8dc4-4220-a7d3-3959cc524906");katex.render(" \\nu_{m} = \\frac{D(T)}{\\lambda^2 N_{sol}}", element, {displayMode:true,throwOnError:false});$

$var element = document.getElementById("moose-equation-43531b15-27a7-4b75-8561-2a24ea7c0bc6");katex.render("\\nu_{i}", element, {displayMode:false,throwOnError:false});$ , in units of $var element = document.getElementById("moose-equation-7a74f0a6-c986-4f69-8918-0763b8a8f3cf");katex.render("s^{-1}", element, {displayMode:false,throwOnError:false});$ , is the reaction rate for the de-trapping process from the $var element = document.getElementById("moose-equation-30b8b37c-e8b7-4ff8-9357-393c99f5d540");katex.render("i", element, {displayMode:false,throwOnError:false});$ -th trapping site. This is modelled by the Arrhenius type equation as given by Equation Eq. (3) where E is the energy barrier a trapped atom must overcome to leave the site and $var element = document.getElementById("moose-equation-f7ed3bb8-08ee-4165-97a4-9132f134bd06");katex.render("\\nu_{0}", element, {displayMode:false,throwOnError:false});$ is referred to as the attempt frequency. $(3)var element = document.getElementById("moose-equation-ec23f02b-4350-44b7-883a-bd3d3ab64442");katex.render(" \\nu_{i} = \\nu_0 \\exp \\left( -E_{i} / k_{B} T \\right)", element, {displayMode:true,throwOnError:false});$

Example Input File Syntax

[Materials]
  [./mat1]
    type = TrappingMaterialConstT
    v0 = 1.0E13
    v1 = 1.0E13
    v2 = 1.0E13
    v3 = 1.0E13
    E1 = 8.6e-3
    E2 = 0.0
    E3 = 0.0
    k_boltz = 8.6E-5
    D0 = 1.0
    E_diff = 0.0
    lambda = 3.16E-8
    n_sol = 2
    n1 = 0.1
    n2 = 0.0
    n3 = 0.0
    const_T = 1000
  [../]
[]

Input Parameters

CpSpecific heat in J/kg/K
C++ Type:double
Options:
Description:Specific heat in J/kg/K
D0The diffusion pre-exponential factor
C++ Type:double
Options:
Description:The diffusion pre-exponential factor
E1Trap detrapping energy in eV
C++ Type:double
Options:
Description:Trap detrapping energy in eV
E2Trap detrapping energy in eV
C++ Type:double
Options:
Description:Trap detrapping energy in eV
E3Trap detrapping energy in eV
C++ Type:double
Options:
Description:Trap detrapping energy in eV
E_diffdiffusion energy in eV
C++ Type:double
Options:
Description:diffusion energy in eV
conductivityThermal conductivity in W/K
C++ Type:double
Options:
Description:Thermal conductivity in W/K
densityMaterial density in kg/m3
C++ Type:double
Options:
Description:Material density in kg/m3
k_boltzBoltzman constant
C++ Type:double
Options:
Description:Boltzman constant
lambdaLattice constant in m-1
C++ Type:double
Options:
Description:Lattice constant in m-1
n1possible trapping sites
C++ Type:double
Options:
Description:possible trapping sites
n2possible trapping sites
C++ Type:double
Options:
Description:possible trapping sites
n3possible trapping sites
C++ Type:double
Options:
Description:possible trapping sites
n_soldensity of interstitial sites
C++ Type:double
Options:
Description:density of interstitial sites
v1pre-exponential detrapping factor in Arrhenious eq.
C++ Type:double
Options:
Description:pre-exponential detrapping factor in Arrhenious eq.
v2pre-exponential detrapping factor in Arrhenious eq.
C++ Type:double
Options:
Description:pre-exponential detrapping factor in Arrhenious eq.
v3pre-exponential detrapping factor in Arrhenious eq.
C++ Type:double
Options:
Description:pre-exponential detrapping factor in Arrhenious eq.

Required Parameters

Temperaturesimulation temperature
C++ Type:std::vector<VariableName>
Options:
Description:simulation temperature
blockThe list of blocks (ids or names) that this object will be applied
C++ Type:std::vector<SubdomainName>
Options:
Description:The list of blocks (ids or names) that this object will be applied
boundaryThe list of boundaries (ids or names) from the mesh where this boundary condition applies
C++ Type:std::vector<BoundaryName>
Options:
Description:The list of boundaries (ids or names) from the mesh where this boundary condition applies
computeTrueWhen false, MOOSE will not call compute methods on this material. The user must call computeProperties() after retrieving the MaterialBase via MaterialBasePropertyInterface::getMaterialBase(). Non-computed MaterialBases are not sorted for dependencies.
Default:True
C++ Type:bool
Options:
Description:When false, MOOSE will not call compute methods on this material. The user must call computeProperties() after retrieving the MaterialBase via MaterialBasePropertyInterface::getMaterialBase(). Non-computed MaterialBases are not sorted for dependencies.
constant_onNONEWhen ELEMENT, MOOSE will only call computeQpProperties() for the 0th quadrature point, and then copy that value to the other qps.When SUBDOMAIN, MOOSE will only call computeQpProperties() for the 0th quadrature point, and then copy that value to the other qps. Evaluations on element qps will be skipped
Default:NONE
C++ Type:MooseEnum
Options:NONE, ELEMENT, SUBDOMAIN
Description:When ELEMENT, MOOSE will only call computeQpProperties() for the 0th quadrature point, and then copy that value to the other qps.When SUBDOMAIN, MOOSE will only call computeQpProperties() for the 0th quadrature point, and then copy that value to the other qps. Evaluations on element qps will be skipped
declare_suffixAn optional suffix parameter that can be appended to any declared properties. The suffix will be prepended with a '_' character.
C++ Type:MaterialPropertyName
Options:
Description:An optional suffix parameter that can be appended to any declared properties. The suffix will be prepended with a '_' character.
prop_getter_suffixAn optional suffix parameter that can be appended to any attempt to retrieve/get material properties. The suffix will be prepended with a '_' character.
C++ Type:MaterialPropertyName
Options:
Description:An optional suffix parameter that can be appended to any attempt to retrieve/get material properties. The suffix will be prepended with a '_' character.

Optional Parameters

control_tagsAdds user-defined labels for accessing object parameters via control logic.
C++ Type:std::vector<std::string>
Options:
Description:Adds user-defined labels for accessing object parameters via control logic.
enableTrueSet the enabled status of the MooseObject.
Default:True
C++ Type:bool
Options:
Description:Set the enabled status of the MooseObject.
implicitTrueDetermines whether this object is calculated using an implicit or explicit form
Default:True
C++ Type:bool
Options:
Description:Determines whether this object is calculated using an implicit or explicit form
seed0The seed for the master random number generator
Default:0
C++ Type:unsigned int
Options:
Description:The seed for the master random number generator
use_displaced_meshFalseWhether or not this object should use the displaced mesh for computation. Note that in the case this is true but no displacements are provided in the Mesh block the undisplaced mesh will still be used.
Default:False
C++ Type:bool
Options:
Description:Whether or not this object should use the displaced mesh for computation. Note that in the case this is true but no displacements are provided in the Mesh block the undisplaced mesh will still be used.

Advanced Parameters

output_propertiesList of material properties, from this material, to output (outputs must also be defined to an output type)
C++ Type:std::vector<std::string>
Options:
Description:List of material properties, from this material, to output (outputs must also be defined to an output type)
outputsnone Vector of output names were you would like to restrict the output of variables(s) associated with this object
Default:none
C++ Type:std::vector<OutputName>
Options:
Description:Vector of output names were you would like to restrict the output of variables(s) associated with this object

Outputs Parameters

Input Files

(test/tests/kernels/steady_heat_transfer/temperature.i)

(test/tests/kernels/one_d_one_trap/one_d_one_trap.i)

[Mesh]
  type = GeneratedMesh
  dim = 1 
  nx = 20
  xmax = 5e-5
[]

[Problem]
  type = FEProblem # This is the "normal" type of Finite Element Problem in MOOSE
  coord_type = XYZ # cartesian
[]

[Variables]
  [./Mobile]
    initial_condition = 0.0
  [../]
  [./Trapped]
    initial_condition = 0.0
  [../]
[]

[Kernels]
  [./H3_diffusion_eq1]
    type = ADMatDiffusion
    variable = Mobile
    diffusivity = D
  [../]
  [./mobile_time_deriv]
    type = ADTimeDerivative
    variable = Mobile
  [../]
  [./trapping_equilibrium_equation]
    type = ADTrappingEquilibriumEquation
    variable = Trapped
    v = Mobile
    vi = V1
    n_traps = n1
  [../]
  [./trapped_time_deriv_couple]
    type = ADCoupledTimeDerivative 
    variable = Mobile
    v = Trapped
  [../]
  [./trapped_time_deriv]
    type = ADTimeDerivative
    variable = Trapped
  [../]
[]

[BCs]
  [./left_face]
    type = ADDirichletBC
    variable = Mobile
    boundary = left
    value = 1e-4
  [../]
  [./right_face]
    type = ADDirichletBC #DiffusionFluxBC
    variable = Mobile
    boundary = right
    value = 0
  [../]
[]

[Materials]
  [./mat1]
    type = TrappingMaterialConstT
    v0 = 1.0E13
    v1 = 1.0E13
    v2 = 1.0E13
    v3 = 1.0E13
    E1 = 8.6e-3
    E2 = 0.0
    E3 = 0.0
    k_boltz = 8.6E-5
    D0 = 1.0
    E_diff = 0.0
    lambda = 3.16E-8
    n_sol = 2
    n1 = 0.1
    n2 = 0.0
    n3 = 0.0
    const_T = 1000
  [../]
[]

[Executioner]
  type = Transient
  solve_type = NEWTON 
  # Set PETSc parameters to optimize solver efficiency
  petsc_options_iname = '-pc_type -pc_hypre_type'
  petsc_options_value = ' hypre    boomeramg'
  dt = 1e-9
  num_steps = 10
[]

[Outputs]
  console = false
  exodus = true # Output Exodus format
[]

(test/tests/kernels/steady_heat_transfer/temperature.i)

[Mesh]
  [./unlabelled]
    file = monoblock.msh
    type = FileMeshGenerator
    construct_side_list_from_node_list=true
  [../] 
  [./block_1]
    type= AllSideSetsByNormalsGenerator
    input = unlabelled
    fixed_normal = false
  [../]
[]

[Problem]
  type = FEProblem # This is the "normal" type of Finite Element Problem in MOOSE
  coord_type = XYZ # cartesian
[]

[Variables]
  [./Temperature]
    initial_condition = 323
  [../]
[]

[Kernels]
  [./Temperature_evolution]
    variable = Temperature
    type = ADHeatConduction
    thermal_conductivity = conductivity
  [../]
[]
[BCs]
  [./pfc_t]
    type = ADNeumannBC 
    variable = Temperature
    boundary = 2
    value = 1.00e+7 # W/m2
  [../]
  [./cooling_t]
    type = ADConvectiveHeatFluxBC
    variable = Temperature
    boundary = 5
    T_infinity = 323
    heat_transfer_coefficient = 70000
  [../]
[]

[Materials]
   [./W]
    type = TrappingMaterial
    v1 = 1.0E13
    v2 = 1.0E13
    v3 = 1.0E13
    E1 = 0.86
    E2 = 1.0
    E3 = 0.0
    k_boltz = 8.6E-5
    D0 = 4.1E-7
    E_diff = 0.39
    lambda = 1.1E-10
    n_sol = 6
    n1 = 1E-3 #1.0E25
    n2 = 4e-4
    n3 = 0.0
    Temperature = Temperature
    block = 'W'
# thermal properties
    conductivity = 150 # W/K
    Cp = 137 # J/(kg K)
    density = 19300 # kg/m3
  [../]
  [./Cu]
    type = TrappingMaterial
    v1 = 1.0E13
    v2 = 1.0E13
    v3 = 1.0E13
    E1 = 0.0
    E2 = 0.0
    E3 = 0.0
    k_boltz = 8.6E-5
    D0 = 3.5E-5
    E_diff = 0.67
    lambda = 1.1E-10
    n_sol = 6
    n1 = 0.0 #1.0E25
    n2 = 0.0
    n3 = 0.0
    Temperature = Temperature
    block = 'Cu'
# thermal properties
    conductivity = 350 # W/K
    Cp = 380 # J/(kg K)
    density = 8900 # kg/m3
  [../]
  [./CuCrZr]
    type = TrappingMaterial
    v1 = 1.0E13
    v2 = 1.0E13
    v3 = 1.0E13
    E1 = 0.0
    E2 = 0.0
    E3 = 0.5
    k_boltz = 8.6E-5
    D0 = 6.6E-7
    E_diff = 1.00
    lambda = 1.1E-10
    n_sol = 6
    n1 = 0.0
    n2 = 0.0
    n3 = 5.87e-5
    Temperature = Temperature
    block = 'CuCrZr'
# thermal properties
    conductivity = 300  # W/K
    Cp = 400 # J/(kg K)
    density = 8960 # kg/m3
  [../]
[]

[Executioner]
  type = Steady
  solve_type = NEWTON
  automatic_scaling = true
  # compute_scaling_once = false
  # l_tol = 1e-10
  # nl_rel_tol = 1e-7
  #resid_vs_jac_scaling_param = 0.5
  petsc_options_iname = '-ksp_type -pc_type -snes_type'
  petsc_options_value = 'bcgs lu fas'
[]
[Preconditioning]
  [./smp]
    type = SMP
    full = true
  [../]
[]
[Outputs]
  exodus = true # Output Exodus format
  csv = true
[]
[Debug]
  show_material_props = true
  show_var_residual_norms = true
[]

[Postprocessors]
  [/pfc_flux]
    type = ADSideFluxIntegral
    variable = Temperature
    boundary = 2
    diffusivity = conductivity #thermal_diffusivity #conductivity
  [../]
  [cooling_surface_flux]
    type = ADSideFluxIntegral
    variable = Temperature
    boundary = 5
    diffusivity = conductivity
  [../]
  [./max_ab]
    type = SideMaxValue
    v = Temperature
    start_point = '0.015 0.029 0'
    end_point = '0.015 0.0205 0'
  [../]
  [./min_ab]
    type = SideMinValue
    v = Temperature
    start_point = '0.015 0.029 0'
    end_point = '0.015 0.0205 0'
  [../]
[]

Overview
Example Input File Syntax
Input Parameters
Input Files

Module

Examples

Source Code

Comparison to Analytical Solution

Thermal Desorption Spectrum

Kernels

BCs

Materials

Postprocessors