MoelansInterfaceFits Namespace Reference

Polynomial fits for the interface relations of the multi-order-parameter model of Moelans et al., Phys. More...

Enumerations
enum class	Fit { MOELANS2022 , MOELANS2009 }
	Fits selectable through the "interface_fit" parameter. More...

Functions
InputParameters	validParams ()
	Parameters for objects using these fits.
Real	inverseGamma (Real g2, Fit fit)
	1/gamma as a function of g^2
Real	f0Interf (Real inverse_gamma, Fit fit)
	f0_interf as a function of 1/gamma
bool	inRange (Real g2, Fit fit)
	Whether g^2 lies within the range the fit was made for.

Detailed Description

Polynomial fits for the interface relations of the multi-order-parameter model of Moelans et al., Phys.

Rev. B 78, 024113 (2008): sigma = g(gamma) sqrt(kappa m), l = sqrt(kappa / (m f0_interf(gamma))) g(gamma) and f0_interf(gamma) are only known numerically. The fits give 1/gamma as a polynomial in g^2 and f0_interf as a polynomial in 1/gamma.

Enumeration Type Documentation

Fit

enum class MoelansInterfaceFits::Fit

strong

Fits selectable through the "interface_fit" parameter.

Enumerator
MOELANS2022	N. Moelans, Mater. Des. 217, 110592 (2022), supplementary material Sec. I.
MOELANS2009	Earlier fit from N. Moelans, parameters.m (2009)

Definition at line 26 of file MoelansInterfaceFits.h.

{
  MOELANS2022,
  MOELANS2009
};

Function Documentation

f0Interf()

Real MoelansInterfaceFits::f0Interf	(	Real	inverse_gamma,
		Fit	fit
	)

f0_interf as a function of 1/gamma

Definition at line 44 of file MoelansInterfaceFits.C.

{
  // coefficients in ascending powers of 1/gamma
  static constexpr std::array<Real, 7> c2022{
      {0.2907, -0.5563, 1.0686, -1.5281, 1.2244, -0.4955, 0.0788}};
  static constexpr std::array<Real, 7> c2009{
      {0.2792, -0.4324, 0.6107, -0.7749, 0.6367, -0.2924, 0.05676}};
  return MathUtils::polynomial(fit == Fit::MOELANS2022 ? c2022 : c2009, inverse_gamma);
}

Referenced by GBAnisotropy::GBAnisotropy(), GBWidthAnisotropy::GBWidthAnisotropy(), and TEST().

inRange()

bool MoelansInterfaceFits::inRange	(	Real	g2,
		Fit	fit
	)

Whether g^2 lies within the range the fit was made for.

Definition at line 55 of file MoelansInterfaceFits.C.

{
  // the 2022 fit covers 0.098 <= g <= 0.766, i.e. 0.53 <= gamma <= 40 (Moelans 2022, Sec. 5)
  if (fit == Fit::MOELANS2022)
    return g2 >= 0.098 * 0.098 && g2 <= 0.766 * 0.766;
 
  // no range is documented for the 2009 fit; it is not checked so earlier results are reproduced
  return true;
}

Referenced by GBAnisotropyBase::checkFitRange(), GrandPotentialInterface::GrandPotentialInterface(), and TEST().

inverseGamma()

Real MoelansInterfaceFits::inverseGamma	(	Real	g2,
		Fit	fit
	)

1/gamma as a function of g^2

Definition at line 35 of file MoelansInterfaceFits.C.

{
  // coefficients in ascending powers of g^2
  static constexpr std::array<Real, 5> c2022{{2.0033, -8.1819, 10.323, -1.8169, -3.0944}};
  static constexpr std::array<Real, 5> c2009{{2.007, -8.183, 9.965, -0.09364, -5.288}};
  return MathUtils::polynomial(fit == Fit::MOELANS2022 ? c2022 : c2009, g2);
}

Referenced by GBAnisotropyBase::computeQpProperties(), GBAnisotropy::GBAnisotropy(), GBWidthAnisotropy::GBWidthAnisotropy(), GrandPotentialInterface::GrandPotentialInterface(), TEST(), and TEST().

validParams()

InputParameters MoelansInterfaceFits::validParams

(

)

Parameters for objects using these fits.

Definition at line 20 of file MoelansInterfaceFits.C.

{
  InputParameters params = emptyInputParameters();
  // the enum values match the Fit enum class
  MooseEnum fit("moelans2022=0 moelans2009=1", "moelans2022");
  params.addParam<MooseEnum>(
      "interface_fit",
      fit,
      "Polynomial fits relating gamma to the interfacial free energy and diffuse interface width: "
      "'moelans2022' (N. Moelans, Mater. Des. 217, 110592, 2022, valid for 0.53 <= gamma <= 40) "
      "or the earlier 'moelans2009' fits");
  return params;
}

Referenced by GBAnisotropyBase::validParams(), and GrandPotentialInterface::validParams().