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lammps/lib/atc/WeakEquationElectronTemperature.cpp
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WeakEquationElectronTemperature.cpp
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#include "WeakEquationElectronTemperature.h"
#include "Material.h"
#include <iostream>
#include <fstream>
namespace ATC {
//==============================================================
// Class WeakEquationElectronTemperature
//==============================================================
//--------------------------------------------------------------
// Constructor
//--------------------------------------------------------------
WeakEquationElectronTemperature::WeakEquationElectronTemperature()
: WeakEquation(DYNAMIC_PDE,ELECTRON_TEMPERATURE,1)
{
}
//--------------------------------------------------------------
// Destructor
//---------------------------------------------------------------------
WeakEquationElectronTemperature::~WeakEquationElectronTemperature(void)
{}
//---------------------------------------------------------------------
// compute energy
//---------------------------------------------------------------------
void WeakEquationElectronTemperature::E_integrand(
const FIELD_MATS &fields,
const GRAD_FIELD_MATS &grad_fields,
const Material * material,
DENS_MAT & energy ) const
{
material->electron_thermal_energy(fields, energy);
}
//---------------------------------------------------------------------
// compute heat capacities
//---------------------------------------------------------------------
void WeakEquationElectronTemperature::M_integrand(
const FIELD_MATS &fields,
const Material * material,
DENS_MAT & capacity ) const
{
material->electron_heat_capacity(fields, capacity);
}
//---------------------------------------------------------------------
// compute heat fluxes
//---------------------------------------------------------------------
void WeakEquationElectronTemperature::B_integrand(
const FIELD_MATS &fields,
const GRAD_FIELD_MATS &grad_fields,
const Material * material,
DENS_MAT_VEC &flux) const
{
material->electron_heat_flux(fields, grad_fields, flux);
}
//---------------------------------------------------------------------
// compute exchange fluxes
//---------------------------------------------------------------------
bool WeakEquationElectronTemperature::N_integrand(
const FIELD_MATS &fields,
const GRAD_FIELD_MATS &grad_fields,
const Material * material,
DENS_MAT &flux) const
{
DENS_MAT exchange_flux;
bool has = material->electron_phonon_exchange(fields, exchange_flux);
if (has) flux = -1.*exchange_flux;
return has;
}
//==============================================================
// Class WeakEquationElectronJouleHeating
//==============================================================
//--------------------------------------------------------------
// Constructor
//--------------------------------------------------------------
WeakEquationElectronTemperatureJouleHeating::WeakEquationElectronTemperatureJouleHeating()
: WeakEquationElectronTemperature()
{
// convert charge * voltage --> mass length^2 / time^2
//eV2E_ = (ATC::LammpsInterface::instance()->qe2f())
// * (ATC::LammpsInterface::instance()->ftm2v());
eV2E_ = ATC::LammpsInterface::instance()->qv2e();
int nSD = 3;
_J_.assign(nSD, DENS_MAT());
_E_.assign(nSD, DENS_MAT());
}
//--------------------------------------------------------------
// Destructor
//---------------------------------------------------------------------
WeakEquationElectronTemperatureJouleHeating::~WeakEquationElectronTemperatureJouleHeating(void)
{}
//---------------------------------------------------------------------
void WeakEquationElectronTemperatureJouleHeating::E_integrand(
const FIELD_MATS &fields,
const GRAD_FIELD_MATS &grad_fields,
const Material * material,
DENS_MAT &energy) const
{
WeakEquationElectronTemperature::E_integrand(fields, grad_fields, material, energy);
}
//---------------------------------------------------------------------
void WeakEquationElectronTemperatureJouleHeating::M_integrand(
const FIELD_MATS &fields,
const Material * material,
DENS_MAT &capacity) const
{
WeakEquationElectronTemperature::M_integrand(fields, material, capacity);
}
//---------------------------------------------------------------------
void WeakEquationElectronTemperatureJouleHeating::B_integrand(
const FIELD_MATS &fields,
const GRAD_FIELD_MATS &grad_fields,
const Material * material,
DENS_MAT_VEC &flux) const
{
WeakEquationElectronTemperature::B_integrand(fields, grad_fields, material, flux);
}
//---------------------------------------------------------------------
bool WeakEquationElectronTemperatureJouleHeating::N_integrand(
const FIELD_MATS &fields,
const GRAD_FIELD_MATS &grad_fields,
const Material * material,
DENS_MAT &flux) const
{
// call base class to get electron_temperature terms
WeakEquationElectronTemperature::N_integrand(fields, grad_fields, material, flux);
// Joule heating = -I.grad Psi = J.grad Psi \approx J.E
DENS_MAT jouleHeating;
material->electron_flux (fields, grad_fields, _J_);
material->electric_field(fields, grad_fields, _E_);
jouleHeating = _J_[0].mult_by_element(_E_[0]);
for (DENS_MAT_VEC::size_type i=1; i < _J_.size(); i++)
jouleHeating += _J_[i].mult_by_element(_E_[i]);
jouleHeating *= eV2E_;
flux -= jouleHeating;
return true;
}
//==============================================================
// Class WeakEquationElectronConvection
//==============================================================
//--------------------------------------------------------------
// Constructor
//--------------------------------------------------------------
WeakEquationElectronTemperatureConvection::WeakEquationElectronTemperatureConvection()
: WeakEquationElectronTemperatureJouleHeating()
{
int nSD = 3;
_convectiveFlux_.assign(nSD, DENS_MAT());
}
//--------------------------------------------------------------
// Destructor
//---------------------------------------------------------------------
WeakEquationElectronTemperatureConvection::~WeakEquationElectronTemperatureConvection(void)
{
// do nothing
}
//---------------------------------------------------------------------
void WeakEquationElectronTemperatureConvection::B_integrand(
const FIELD_MATS &fields,
const GRAD_FIELD_MATS &grad_fields,
const Material * material,
DENS_MAT_VEC &flux) const
{
// add diffusion term
WeakEquationElectronTemperatureJouleHeating::B_integrand(fields, grad_fields, material, flux);
//flux[0] = 0.;
//flux[1] = 0.;
//flux[2] = 0.;
// add convection term
DENS_MAT_VEC convectiveFlux;
material->electron_heat_convection(fields,_convectiveFlux_);
flux[0] += _convectiveFlux_[0];
flux[1] += _convectiveFlux_[1];
flux[2] += _convectiveFlux_[2];
}
//---------------------------------------------------------------------
bool WeakEquationElectronTemperatureConvection::N_integrand(
const FIELD_MATS &fields,
const GRAD_FIELD_MATS &grad_fields,
const Material * material,
DENS_MAT &flux) const
{
// call base class to get electron_temperature terms
WeakEquationElectronTemperatureJouleHeating::N_integrand(fields, grad_fields, material, flux);
#ifdef TEST
// add exchange with kinetic energy
DENS_MAT keExchange;
DENS_MAT capacity;
material->electron_heat_capacity(fields, capacity);
capacity *= 2./3.; // correction in DDM equations
//FIELD_MATS::const_iterator dField = fields.find(ELECTRON_DENSITY);
FIELD_MATS::const_iterator tField = fields.find(ELECTRON_TEMPERATURE);
//const DENS_MAT & density = dField->second;
const DENS_MAT & temperature = tField->second;
GRAD_FIELD_MATS::const_iterator velocityGradients = grad_fields.find(ELECTRON_VELOCITY);
const DENS_MAT_VEC & dv = velocityGradients->second;
CLON_VEC vxx(dv[0],CLONE_COL,0);
CLON_VEC vyy(dv[1],CLONE_COL,1);
CLON_VEC vzz(dv[2],CLONE_COL,2);
keExchange = vxx + vyy + vzz;
//keExchange *= density;
keExchange *= temperature;
keExchange *= capacity;
flux -= keExchange;
#endif
return true;
}
}; // end namespace
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