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/chemical_reactions/AvramiErofeevNucleation.h"
      26              : #include "neml2/tensors/functions/pow.h"
      27              : #include "neml2/tensors/functions/log.h"
      28              : 
      29              : namespace neml2
      30              : {
      31              : register_NEML2_object(AvramiErofeevNucleation);
      32              : 
      33              : OptionSet
      34            2 : AvramiErofeevNucleation::expected_options()
      35              : {
      36            2 :   OptionSet options = ReactionMechanism::expected_options();
      37            2 :   options.doc() =
      38              :       "Avrami-Erofeev nucleation model, takes the form of \\f$ f = k(1-a)(-ln(1-a))^n \\f$, where "
      39              :       "\\f$ k \\f$ is the reaction coefficient, \\f$ n \\f$ is the reaction order, and "
      40            2 :       "\\f$ a \\f$ is the degree of conversion";
      41              : 
      42            4 :   options.set_parameter<TensorName<Scalar>>("reaction_coef");
      43            4 :   options.set("reaction_coef").doc() = "Reaction coefficient";
      44              : 
      45            4 :   options.set_parameter<TensorName<Scalar>>("reaction_order");
      46            2 :   options.set("reaction_order").doc() = "Reaction order";
      47              : 
      48            2 :   return options;
      49            0 : }
      50              : 
      51            1 : AvramiErofeevNucleation::AvramiErofeevNucleation(const OptionSet & options)
      52              :   : ReactionMechanism(options),
      53            3 :     _k(declare_parameter<Scalar>("k", "reaction_coef")),
      54            5 :     _n(declare_parameter<Scalar>("n", "reaction_order"))
      55              : {
      56            1 : }
      57              : 
      58              : void
      59            2 : AvramiErofeevNucleation::set_value(bool out, bool dout_din, bool /*d2out_din2*/)
      60              : {
      61            2 :   if (out)
      62            1 :     _f = _k * (1.0 - _a) * pow(-1.0 * log(1.0 - _a), _n);
      63              : 
      64            2 :   if (dout_din)
      65            1 :     _f.d(_a) = _k * _n * pow(-log(1 - _a), _n - 1) - _k * pow(-log(1 - _a), _n);
      66            2 : }
      67              : }