GBAnisotropy.C

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//* This file is part of the MOOSE framework
//* https://mooseframework.inl.gov
//*
//* All rights reserved, see COPYRIGHT for full restrictions
//* https://github.com/idaholab/moose/blob/master/COPYRIGHT
//*
//* Licensed under LGPL 2.1, please see LICENSE for details
//* https://www.gnu.org/licenses/lgpl-2.1.html
 
#include "GBAnisotropy.h"
 
registerMooseObject("PhaseFieldApp", GBAnisotropy);
 
InputParameters
GBAnisotropy::validParams()
{
  InputParameters params = GBAnisotropyBase::validParams();
  params.addClassDescription(
      "A material to compute anisotropic grain boundary energies and mobilities.");
  params.addRequiredParam<Real>("wGB", "Diffuse GB width in nm");
  return params;
}
 
GBAnisotropy::GBAnisotropy(const InputParameters & parameters)
  : GBAnisotropyBase(parameters), _wGB(getParam<Real>("wGB"))
{
  Real sigma_init;
  Real g2 = 0.0;
  Real f_interf = 0.0;
  Real a_0 = 0.75;
  Real a_star = 0.0;
  Real kappa_star = 0.0;
  Real gamma_star = 0.0;
  Real y = 0.0; // 1/gamma
 
  Real sigma_big = 0.0;
  Real sigma_small = 0.0;
 
  for (unsigned int m = 0; m < _op_num - 1; ++m)
    for (unsigned int n = m + 1; n < _op_num; ++n)
    {
      // Convert units of mobility and energy
      _sigma[m][n] *= _JtoeV * (_length_scale * _length_scale); // eV/nm^2
 
      _mob[m][n] *= _time_scale / (_JtoeV * (_length_scale * _length_scale * _length_scale *
                                             _length_scale)); // Convert to nm^4/(eV*ns);
 
      if (m == 0 && n == 1)
      {
        sigma_big = _sigma[m][n];
        sigma_small = sigma_big;
      }
 
      else if (_sigma[m][n] > sigma_big)
        sigma_big = _sigma[m][n];
 
      else if (_sigma[m][n] < sigma_small)
        sigma_small = _sigma[m][n];
    }
 
  sigma_init = (sigma_big + sigma_small) / 2.0;
  _mu_qp = 6.0 * sigma_init / _wGB;
 
  for (unsigned int m = 0; m < _op_num - 1; ++m)
    for (unsigned int n = m + 1; n < _op_num; ++n) // m<n
    {
 
      a_star = a_0;
      a_0 = 0.0;
 
      while (std::abs(a_0 - a_star) > 1.0e-9)
      {
        a_0 = a_star;
        kappa_star = a_0 * _wGB * _sigma[m][n];
        g2 = _sigma[m][n] * _sigma[m][n] / (kappa_star * _mu_qp);
        y = MoelansInterfaceFits::inverseGamma(g2, _interface_fit);
        gamma_star = 1 / y;
        f_interf = MoelansInterfaceFits::f0Interf(y, _interface_fit);
        a_star = std::sqrt(f_interf / g2);
      }
      checkFitRange(g2);
 
      _kappa_gamma[m][n] = kappa_star; // upper triangle stores the discrete set of kappa values
      _kappa_gamma[n][m] = gamma_star; // lower triangle stores the discrete set of gamma values
 
      _a_g2[m][n] = a_star; // upper triangle stores "a" data.
      _a_g2[n][m] = g2;     // lower triangle stores "g2" data.
    }
}