Class for computing basic thermal properties (kappa, Cv, diffusivity) and cumulative functions (resolved for MFP, energy, etc.) along a given transport direction. More...

#include <analytic1d.hpp>

Public Member Functions
	BasicProperties_calculator (const alma::Crystal_structure poscar, const alma::Gamma_grid grid, const Eigen::ArrayXXd *w, double T)
	Constructor: initialise internal variables.

void	setDirection (const Eigen::Vector3d unitvector)
	Function setting the thermal transport axis.

void	setLogMFPbins (double MFPmin, double MFPmax, int Nbins)
	Construct a logarithmic grid of MFP bins from MFPmin to MFPmax with Nbins elements.

void	setAutoMFPbins (int Nbins)
	Construct a logarithmic grid of MFP bins witn Nbins elements. More...

void	setAutoProjMFPbins (int Nbins)
	Construct a logarithmic grid of MFP bins witn Nbins elements. More...

void	setLogRTbins (double taumin, double taumax, int Nbins)
	Construct a logarithmic grid of tau bins from taumin to taumax with Nbins elements.

void	setAutoRTbins (int Nbins)
	Construct a logarithmic grid of tau bins witn Nbins elements. More...

void	setLinOmegabins (double omegamin, double omegamax, int Nbins)
	Construct a linear grid of omega bins from omegamin to omegamax with Nbins elements.

void	setAutoOmegabins (int Nbins)
	Construct a linear grid of omega bins witn Nbins elements. More...

Eigen::VectorXd	getMFPbins ()
	Retrieve the MFP bins.

Eigen::VectorXd	getRTbins ()
	Retrieve the relaxation time bins.

Eigen::VectorXd	getOmegabins ()
	Retrieve the relaxation time bins.

void	setBulk ()
	Specify that the medium should be treated as infinite bulk (default option)

void	setInPlaneFilm (double filmthickness, const Eigen::Vector3d normal, double specularity=0.0)
	Specify that the medium should be treated as a thin film with provided thickness. More...

void	setCrossPlaneFilm (double filmthickness)

double	getConductivity ()
	Retrieve thermal conductivity.

double	getSpectralConductivity ()
	Obtain spectrally computed thermal conductivity.

double	getCapacity ()
	Compute the heat capacity and retrieve it.

double	getDiffusivity ()
	Compute the Fourier diffusivity and retrieve it.

double	getDominantProjMFP ()
	Retrieve the dominant projected MFP as defined below.

double	getDominantRT ()
	Retrieve the dominant phonon relaxation time.

double	getAnisotropyIndex ()
	Compute the anisotropy index kappa_max/kappa_min and retrieve it.

void	resolveByMFP ()
	Choose resolving cumulative curves by MFP.

void	resolveByProjMFP ()
	Choose resolving cumulative curves by projected MFP.

void	resolveByRT ()
	Choose resolving cumulative curves by relaxation time.

void	resolveByOmega ()
	Choose resolving cumulative curves by angular frequency.

Eigen::VectorXd	getCumulativeConductivity ()
	Compute the cumulative thermal conductivity curve with respect to the MFP bins and retrieve it.

Eigen::VectorXd	getCumulativeCapacity ()
	Compute the cumulative heat capacity curve with respect to the MFP bins and retrieve it.

void	setDOSgridsize (int nbins)
	Set the number of bins to be used in DOS evaluation.

Eigen::VectorXd	getDOSgrid ()
	Obtain the DOS energy grid (in meV)

Eigen::VectorXd	getDOS ()
	Calculate and obtain the DOS.

Detailed Description

Class for computing basic thermal properties (kappa, Cv, diffusivity) and cumulative functions (resolved for MFP, energy, etc.) along a given transport direction.

Calculations involve appropriate thin film corrections for both cross-plane and in-plane transport.

Member Function Documentation

◆ setAutoMFPbins()

void alma::analytic1D::BasicProperties_calculator::setAutoMFPbins ( int Nbins )

Construct a logarithmic grid of MFP bins witn Nbins elements.

MFPmax is assigned automatically to twice the largest MFP. MFPmin is assigned to 1e-6*largest MFP.

◆ setAutoOmegabins()

void alma::analytic1D::BasicProperties_calculator::setAutoOmegabins ( int Nbins )

Construct a linear grid of omega bins witn Nbins elements.

omegamax is assigned automatically to 1.1*largest angular frequency. omegamin is automatically set to 0.

◆ setAutoProjMFPbins()

void alma::analytic1D::BasicProperties_calculator::setAutoProjMFPbins ( int Nbins )

Construct a logarithmic grid of MFP bins witn Nbins elements.

MFPmax is assigned automatically to the twice the largest projected MFP. MFPmin is assigned to 1e-6*largest projected MFP.

◆ setAutoRTbins()

void alma::analytic1D::BasicProperties_calculator::setAutoRTbins ( int Nbins )

Construct a logarithmic grid of tau bins witn Nbins elements.

taumax is assigned automatically to the twice the largest relaxation time. taumin is assigned to 1e-6*largest relaxation time.

◆ setInPlaneFilm()

void alma::analytic1D::BasicProperties_calculator::setInPlaneFilm	(	double	filmthickness,
		const Eigen::Vector3d	normal,
		double	specularity = `0.0`
	)

Specify that the medium should be treated as a thin film with provided thickness.

This option corrects MFPs and relaxation times in conductivity calculations.

The documentation for this class was generated from the following files: