bulk_properties.hpp File Reference

Code related to bulk properties such as the specific heat. More...

#include <constants.hpp>
#include <structures.hpp>
#include <qpoint_grid.hpp>

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Functions
double	alma::calc_cv (const alma::Crystal_structure &poscar, const alma::Gamma_grid &grid, double T)
	Compute the specific heat at constant volume. More...
Eigen::MatrixXd	alma::calc_kappa (const alma::Crystal_structure &poscar, const alma::Gamma_grid &grid, const Eigen::Ref< const Eigen::ArrayXXd > &w, double T)
	Obtain the thermal conductivity in the relaxation time approximation. More...
Eigen::MatrixXd	alma::calc_kappa_sg (const alma::Crystal_structure &poscar, const alma::Gamma_grid &grid, double T)
	Obtain the small-grain thermal conductivity tensor. More...
double	alma::calc_kappa_1d (const alma::Crystal_structure &poscar, const alma::Gamma_grid &grid, const Eigen::Ref< const Eigen::ArrayXXd > &w, double T, const Eigen::Ref< const Eigen::Vector3d > &direction)
	Obtain the thermal conductivity along a particular direction in the relaxation time approximation. More...

Detailed Description

Code related to bulk properties such as the specific heat.

Function Documentation

calc_cv()

double alma::calc_cv ( const alma::Crystal_structure &  poscar, const alma::Gamma_grid &  grid, double  T  )

inline

Compute the specific heat at constant volume.

Parameters

[in]	poscar	- a description of the unit cell
[in]	grid	- phonon spectrum on a regular grid
[in]	T	- temperature in K

Returns

the volumetric specific heat

calc_kappa()

Eigen::MatrixXd alma::calc_kappa	(	const alma::Crystal_structure &	poscar,
		const alma::Gamma_grid &	grid,
		const Eigen::Ref< const Eigen::ArrayXXd > &	w,
		double	T
	)

Obtain the thermal conductivity in the relaxation time approximation.

Parameters

[in]	poscar	- description of the unit cell
[in]	grid	- phonon spectrum on a regular q-point grid
[in]	w	- scattering rates for all modes in each of the irreducible classes of q points in the grid.
[in]	T	- temperature in K

Returns

the thermal conductivity tensor in SI units

calc_kappa_1d()

double alma::calc_kappa_1d	(	const alma::Crystal_structure &	poscar,
		const alma::Gamma_grid &	grid,
		const Eigen::Ref< const Eigen::ArrayXXd > &	w,
		double	T,
		const Eigen::Ref< const Eigen::Vector3d > &	direction
	)

Obtain the thermal conductivity along a particular direction in the relaxation time approximation.

Parameters

[in]	poscar	- description of the unit cell
[in]	grid	- phonon spectrum on a regular q-point grid
[in]	w0	- scattering rates for all modes in each of the irreducible classes of q points in the grid.
[in]	T	- temperature in K
[in]	direction	- 1D thermal transport direction in Cartesian coordinates.

Returns

the thermal conductivity tensor in SI units

calc_kappa_sg()

Eigen::MatrixXd alma::calc_kappa_sg	(	const alma::Crystal_structure &	poscar,
		const alma::Gamma_grid &	grid,
		double	T
	)

Obtain the small-grain thermal conductivity tensor.

The small-grain thermal conductivity is defined as the value of the thermal conductivity tensor over the mean free path when the mean path is uniform across all modes.

Parameters

[in]	poscar	- description of the unit cell
[in]	grid	- phonon spectrum on a regular q-point grid
[in]	T	- temperature in K

Returns

the small thermal conductivity tensor [W / (m K nm)]