Line data    Source code

       1              : // Copyright 2024, UChicago Argonne, LLC
       2              : // All Rights Reserved
       3              : // Software Name: NEML2 -- the New Engineering material Model Library, version 2
       4              : // By: Argonne National Laboratory
       5              : // OPEN SOURCE LICENSE (MIT)
       6              : //
       7              : // Permission is hereby granted, free of charge, to any person obtaining a copy
       8              : // of this software and associated documentation files (the "Software"), to deal
       9              : // in the Software without restriction, including without limitation the rights
      10              : // to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
      11              : // copies of the Software, and to permit persons to whom the Software is
      12              : // furnished to do so, subject to the following conditions:
      13              : //
      14              : // The above copyright notice and this permission notice shall be included in
      15              : // all copies or substantial portions of the Software.
      16              : //
      17              : // THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
      18              : // IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
      19              : // FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
      20              : // AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
      21              : // LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
      22              : // OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
      23              : // THE SOFTWARE.
      24              : 
      25              : #include "neml2/models/ArrheniusParameter.h"
      26              : #include "neml2/tensors/functions/exp.h"
      27              : #include "neml2/tensors/Scalar.h"
      28              : 
      29              : namespace neml2
      30              : {
      31              : register_NEML2_object(ArrheniusParameter);
      32              : 
      33              : OptionSet
      34            2 : ArrheniusParameter::expected_options()
      35              : {
      36            2 :   OptionSet options = Model::expected_options();
      37            2 :   options.doc() = "Define the variable as a function of temperature according to the Arrhenius law "
      38              :                   "\\f$ p = p_0 \\exp \\left( -\\frac{Q}{RT} \\right) \\f$, where \\f$ p_0 \\f$ is "
      39              :                   "the reference value, \\f$ Q \\f$ is the activation energy, \\f$ R \\f$ is the "
      40            2 :                   "ideal gas constant, and \\f$ T \\f$ is the temperature.";
      41              : 
      42            4 :   options.set<bool>("define_second_derivatives") = true;
      43              : 
      44            4 :   options.set_parameter<TensorName<Scalar>>("reference_value");
      45            4 :   options.set("reference_value").doc() = "Reference value";
      46              : 
      47            4 :   options.set_parameter<TensorName<Scalar>>("activation_energy");
      48            4 :   options.set("activation_energy").doc() = "Activation energy";
      49              : 
      50            4 :   options.set<double>("ideal_gas_constant");
      51            2 :   options.set("ideal_gas_constant").doc() = "The ideal gas constant";
      52              : 
      53            6 :   options.set_input("temperature") = VariableName(FORCES, "T");
      54            2 :   options.set("temperature").doc() = "Temperature";
      55              : 
      56            6 :   options.set_output("parameter") = VariableName(PARAMETERS, "p");
      57            2 :   options.set("parameter").doc() = "The output parameter";
      58              : 
      59            2 :   return options;
      60            0 : }
      61              : 
      62            2 : ArrheniusParameter::ArrheniusParameter(const OptionSet & options)
      63              :   : Model(options),
      64            6 :     _p0(declare_parameter<Scalar>("p0", "reference_value")),
      65           10 :     _Q(declare_parameter<Scalar>("Q", "activation_energy")),
      66            2 :     _R(options.get<double>("ideal_gas_constant")),
      67            2 :     _T(declare_input_variable<Scalar>("temperature")),
      68            4 :     _p(declare_output_variable<Scalar>("parameter"))
      69              : {
      70            2 : }
      71              : 
      72              : void
      73            4 : ArrheniusParameter::set_value(bool out, bool dout_din, bool d2out_din2)
      74              : {
      75            4 :   const auto p = _p0 * exp(-_Q / _R / _T);
      76              : 
      77            4 :   if (out)
      78            2 :     _p = p;
      79              : 
      80            4 :   if (_T.is_dependent())
      81            4 :     if (dout_din || d2out_din2)
      82              :     {
      83            2 :       const auto dp_dT = p * _Q / _R / _T / _T;
      84              : 
      85            2 :       if (dout_din)
      86            1 :         _p.d(_T) = dp_dT;
      87              : 
      88            2 :       if (d2out_din2)
      89            1 :         _p.d(_T, _T) = dp_dT * _Q / _R / _T / _T - 2 * p * _Q / _R / _T / _T / _T;
      90            2 :     }
      91            4 : }
      92              : } // namespace neml2