PolyatomicRecoil

PolyatomicRecoil allows computation of total and net displacement functions,damage energy functions, and the derivative of the net displacement functions w.r.t. number fractions.

Description

PolyatomicRecoil allows computation of total and net displacement functions described in Parkin and Coulter (1981) and damage energy functions defined in Coulter and Parkin (1980). PolyatomicRecoil will print output in csv format. In the future the preparation of displacement cross sections, described in Huang and Ghoniem (1993), will be implemented. PolyatomicRecoil also implements the computation of first derivatives of the net displacement function with respect to number densities.

PolyatomicRecoil allows the displacement and capture energies of different species at a particular lattice to be different, e.g. the capture energy of species i at an i-site may be different than the capture energy of species j at an i-site. Integration of the integro-differential equations uses GSL's ODE and numerical integration capabilities; an in-depth discussion of the utilized algorithms is contained in "doc/parkin_coulter/parkin_coulter.pdf".

Energy spacing is logarithmic (constant ratio) except for energies $var element = document.getElementById("moose-equation-fec61714-aab1-4aef-b8c1-e3ea17c43b36");katex.render("", element, {displayMode:false,throwOnError:false});$ $var element = document.getElementById("moose-equation-30384998-abd7-4301-84b3-9863fb967963");katex.render("E < E_t", element, {displayMode:false,throwOnError:false});$ $var element = document.getElementById("moose-equation-dd35534b-c120-47e0-8b12-cfcf1ed6cc6f");katex.render("", element, {displayMode:false,throwOnError:false});$ , where $var element = document.getElementById("moose-equation-e86f9794-95f2-4eef-b674-45f47cac7ec9");katex.render("", element, {displayMode:false,throwOnError:false});$ $var element = document.getElementById("moose-equation-60baa66a-8cc4-4bc8-a1fd-6bf654059830");katex.render("E_t", element, {displayMode:false,throwOnError:false});$ $var element = document.getElementById("moose-equation-5c0a27f7-f7a7-4649-89f3-9b54b11be343");katex.render("", element, {displayMode:false,throwOnError:false});$ is set via the uniform_energy_spacing_threshold parameter.

Stopping powers are computed using mytrim routines; Thomas-Fermi potential and Lindhard's expression for the scattering cross section are used.

Input Parameters

AMass numbers
C++ Type:std::vector<double>
Unit:(no unit assumed)
Controllable:No
Description:Mass numbers
EmaxMaximum desired energy to which displacement functions are computed
C++ Type:double
Unit:(no unit assumed)
Controllable:No
Description:Maximum desired energy to which displacement functions are computed
ZAtomic numbers
C++ Type:std::vector<unsigned int>
Controllable:No
Description:Atomic numbers
displacement_thresholdsDispacement thresholds
C++ Type:std::vector<double>
Unit:(no unit assumed)
Controllable:No
Description:Dispacement thresholds
logarithmic_energy_spacingSpacing of the energy points En in log space energy_spacing = E_{n+1} / En
C++ Type:double
Unit:(no unit assumed)
Controllable:No
Description:Spacing of the energy points En in log space energy_spacing = E_{n+1} / En
number_fractionNumber fractions
C++ Type:std::vector<double>
Unit:(no unit assumed)
Controllable:No
Description:Number fractions

Required Parameters

EcapCapture energy Ecap_ij of species i being trapped in j site
C++ Type:std::vector<std::vector<double>>
Unit:(no unit assumed)
Controllable:No
Description:Capture energy Ecap_ij of species i being trapped in j site
damage_typeTOTALNRT damage types TOTAL: total number of atoms that have been dispaced during cascade [nij in PK JNM, 101, 1981] ... NET: number of atoms displaced and not recaptured [nij in PK JNM, 101, 1981] ... ENERGY: energy deposted by recoil of type i and energy E[nu_i in PK JNM, 88, 1980] ... NET_DERIVATIVE: derivative of NET w.r.t. the partial number fractions.
Default:TOTAL
C++ Type:MooseEnum
Options:TOTAL, NET, ENERGY, NET_DERIVATIVE
Controllable:No
Description:NRT damage types TOTAL: total number of atoms that have been dispaced during cascade [nij in PK JNM, 101, 1981] ... NET: number of atoms displaced and not recaptured [nij in PK JNM, 101, 1981] ... ENERGY: energy deposted by recoil of type i and energy E[nu_i in PK JNM, 88, 1980] ... NET_DERIVATIVE: derivative of NET w.r.t. the partial number fractions.
displacement_file_baseThe output file base for displacement function in csv format.
C++ Type:std::string
Controllable:No
Description:The output file base for displacement function in csv format.
lattice_binding_energiesLattice binding energies
C++ Type:std::vector<double>
Unit:(no unit assumed)
Controllable:No
Description:Lattice binding energies
uniform_energy_spacing0.25Uniform energy spacing below the threshold
Default:0.25
C++ Type:double
Unit:(no unit assumed)
Controllable:No
Description:Uniform energy spacing below the threshold
uniform_energy_spacing_threshold10Threshold below which energy points are spaced uniformly.
Default:10
C++ Type:double
Unit:(no unit assumed)
Controllable:No
Description:Threshold below which energy points are spaced uniformly.

Optional Parameters

allow_duplicate_execution_on_initialFalseIn the case where this UserObject is depended upon by an initial condition, allow it to be executed twice during the initial setup (once before the IC and again after mesh adaptivity (if applicable).
Default:False
C++ Type:bool
Controllable:No
Description:In the case where this UserObject is depended upon by an initial condition, allow it to be executed twice during the initial setup (once before the IC and again after mesh adaptivity (if applicable).
execution_order_group0Execution order groups are executed in increasing order (e.g., the lowest number is executed first). Note that negative group numbers may be used to execute groups before the default (0) group. Please refer to the user object documentation for ordering of user object execution within a group.
Default:0
C++ Type:int
Controllable:No
Description:Execution order groups are executed in increasing order (e.g., the lowest number is executed first). Note that negative group numbers may be used to execute groups before the default (0) group. Please refer to the user object documentation for ordering of user object execution within a group.
force_postauxFalseForces the UserObject to be executed in POSTAUX
Default:False
C++ Type:bool
Controllable:No
Description:Forces the UserObject to be executed in POSTAUX
force_preauxFalseForces the UserObject to be executed in PREAUX
Default:False
C++ Type:bool
Controllable:No
Description:Forces the UserObject to be executed in PREAUX
force_preicFalseForces the UserObject to be executed in PREIC during initial setup
Default:False
C++ Type:bool
Controllable:No
Description:Forces the UserObject to be executed in PREIC during initial setup

Execution Scheduling 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.
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

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

References

C.A. Coulter and D.M. Parkin. Damage energy functions in polyatomic materials. Journal of Nuclear Materials, 88(1):249–260, 1980.

@Article{PC1980,
    author = "Coulter, C.A. and Parkin, D.M.",
    title = "Damage Energy Functions in Polyatomic Materials",
    journal = "Journal of Nuclear Materials",
    year = "1980",
    volume = "88",
    number = "1",
    pages = "249–260"
}

H. Huang and N. Ghoniem. Neutron displacement damage cross sections for sic. Journal of Nuclear Materials, 199(1):221–230, 1993.

@Article{HG1993,
    author = "Huang, H. and Ghoniem, N.",
    title = "Neutron Displacement Damage Cross Sections for SiC",
    journal = "Journal of Nuclear Materials",
    year = "1993",
    volume = "199",
    number = "1",
    pages = "221–230"
}

D.M. Parkin and C.A. Coulter. Total and net displacement functions for polyatomic materials. Journal of Nuclear Materials, 101(1):261–276, 1981.

@Article{PC1981,
    author = "Parkin, D.M. and Coulter, C.A.",
    title = "Total and Net Displacement Functions for Polyatomic Materials",
    journal = "Journal of Nuclear Materials",
    year = "1981",
    volume = "101",
    number = "1",
    pages = "261–276"
}

Input Parameters
References