WB4Thermal

Compute thermal conductivity and specific heat for hP10-WB4.

Description

This computes the thermal conductivity and specific heat of tungsten tetraboride (WB4), specifically the P10 form. The thermal conductivity is a function of Young's modulus and current density. The specific heat is a function of temperature and compressive hydrostatic stress. This simple model assumes properties are isotropic.

Automatic differentiation (AD) version is also available by adding the prefix AD to the name for the "type" parameter.

Thermal Conductivity

The minimum thermal conductivity (W/m-K), , is provided by Clarke's model as presented in Wang et al. (2022):

where is the Boltzmann's constant, is the Young's modulus, and is the density. The mean atomic mass per unit cell, , is given as

where is the molar mass of WB4, is the number of atoms in each unit cell, and is Avogadro's constant.

Specific Heat

The specific heat (J/kg-K) is produced from a bilinear fit to data from Yang et al. (2022). The heat capacity data of figure 12(b) (Yang et al., 2022) is converted to specific heat using the molar mass, . The bilinear fit is sampled with inputs of temperature (K) and compressive hydrostatic stress (Pa). If the hydrostatic stress is positive (tensile), then the bilinear fit is given 0 Pa for the hydrostatic stress.

Example Input Syntax

[Materials<<<{"href": "../../syntax/Materials/index.html"}>>>]
  [new_mat]
    type = WB4Thermal<<<{"description": "Compute thermal conductivity and specific heat for hP10-WB4.", "href": "WB4Thermal.html"}>>>
    temperature<<<{"description": "Coupled temperature"}>>> = temperature
    hydrostatic_stress<<<{"description": "Coupled hydrostatic stress"}>>> = hydrostatic_stress
    outputs<<<{"description": "Vector of output names where you would like to restrict the output of variables(s) associated with this object"}>>> = all
  []
[]
(test/tests/thermalWB4/exact.i)

Input Parameters

  • hydrostatic_stressCoupled hydrostatic stress

    C++ Type:std::vector<VariableName>

    Unit:(no unit assumed)

    Controllable:No

    Description:Coupled hydrostatic stress

  • temperatureCoupled temperature

    C++ Type:std::vector<VariableName>

    Unit:(no unit assumed)

    Controllable:No

    Description:Coupled temperature

Required Parameters

  • base_nameOptional parameter that allows the user to define multiple material systems on the same block, i.e. for multiple phases

    C++ Type:std::string

    Controllable:No

    Description:Optional parameter that allows the user to define multiple material systems on the same block, i.e. for multiple phases

  • blockThe list of blocks (ids or names) that this object will be applied

    C++ Type:std::vector<SubdomainName>

    Controllable:No

    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 object applies

    C++ Type:std::vector<BoundaryName>

    Controllable:No

    Description:The list of boundaries (ids or names) from the mesh where this object 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

    Controllable:No

    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

    Controllable:No

    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

    Unit:(no unit assumed)

    Controllable:No

    Description:An optional suffix parameter that can be appended to any declared properties. The suffix will be prepended with a '_' character.

  • densitydensityDensity material property name.

    Default:density

    C++ Type:MaterialPropertyName

    Unit:(no unit assumed)

    Controllable:No

    Description:Density material property name.

  • youngs_modulusyoungs_modulusYoung's modulus material property name.

    Default:youngs_modulus

    C++ Type:MaterialPropertyName

    Unit:(no unit assumed)

    Controllable:No

    Description:Young's modulus material property name.

Optional Parameters

  • control_tagsAdds user-defined labels for accessing object parameters via control logic.

    C++ Type:std::vector<std::string>

    Controllable:No

    Description:Adds user-defined labels for accessing object parameters via control logic.

  • enableTrueSet the enabled status of the MooseObject.

    Default:True

    C++ Type:bool

    Controllable:Yes

    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

    Controllable:No

    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

    Controllable:No

    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

    Controllable:No

    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>

    Controllable:No

    Description:List of material properties, from this material, to output (outputs must also be defined to an output type)

  • outputsnone Vector of output names where you would like to restrict the output of variables(s) associated with this object

    Default:none

    C++ Type:std::vector<OutputName>

    Controllable:No

    Description:Vector of output names where you would like to restrict the output of variables(s) associated with this object

Outputs Parameters

  • 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

    Unit:(no unit assumed)

    Controllable:No

    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.

  • use_interpolated_stateFalseFor the old and older state use projected material properties interpolated at the quadrature points. To set up projection use the ProjectedStatefulMaterialStorageAction.

    Default:False

    C++ Type:bool

    Controllable:No

    Description:For the old and older state use projected material properties interpolated at the quadrature points. To set up projection use the ProjectedStatefulMaterialStorageAction.

Material Property Retrieval Parameters

  • specific_heat_scale_factor1Optional scaling factor applied to the overall specific heat.

    Default:1

    C++ Type:double

    Unit:(no unit assumed)

    Controllable:No

    Description:Optional scaling factor applied to the overall specific heat.

  • thermal_conductivity_scale_factor1Optional scaling factor applied to the overall thermal conductivity.

    Default:1

    C++ Type:double

    Unit:(no unit assumed)

    Controllable:No

    Description:Optional scaling factor applied to the overall thermal conductivity.

Advanced: Scaling Factors Parameters

Input Files

References

  1. Yong Wang, Ying Wu, Yaoping Lu, Xinyu Wang, Yonghua Duan, and Mingjun Peng. Theoretical insights to elastic and thermal properties of WB4 tetraborides: a first-principles calculation. Vacuum, 196:110731, 2022. URL: https://www.sciencedirect.com/science/article/pii/S0042207X21006771, doi:10.1016/j.vacuum.2021.110731.[BibTeX]
  2. Ancang Yang, Yonghua Duan, and Mingjun Peng. Effects of temperature and pressure on the mechanical and thermodynamic properties of high-boride WB4 from first-principles predictions. Materials Today Communications, 30:103187, 2022. URL: https://www.sciencedirect.com/science/article/pii/S2352492822000642, doi:10.1016/j.mtcomm.2022.103187.[BibTeX]