Package etomica.statmech

Class HardSphereSolid

java.lang.Object

etomica.statmech.HardSphereSolid

public class HardSphereSolid
extends java.lang.Object

Hard sphere solid EOS. Free energy at one density taken from http://dx.doi.org/10.1063/1.4818990 Z fit to simulation data for perfect FCC crystal.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	HardSphereSolid.EOSParams

Field Summary

Fields

Modifier and Type	Field	Description
protected static double	A0
protected static double[]	c
protected static double[]	cc
protected static double[]	cdz
protected static double	rho0
protected static double	sqrt2

Constructor Summary

Constructors

Constructor	Description
HardSphereSolid()

Method Summary

Modifier and Type	Method	Description
static double	Asolid(double rho)	Returns the difference between absolute free energies between the given densities for solid (FCC) hard spheres.
static double	Asolid(double rho, int n)
static double	calcdMudP(double rho, double drho)
static double	calcdmudrho(double rho, double drho)
static double	calcdPdrho(double rho, double drho)
static double	densityForMu(double mu)
static double	densityForPressure(double pressure)
double	getVacancyFraction(double rhoLat)	Returns the fraction of lattice sites with a vacancy for the given lattice density.
double	getVacancyFreeEnergy(double rhoLat)	Returns the Helmholtz free energy difference due to the presence of vacancies at the given lattice density.
double	getVacancyPressure(double rhoLat)	Returns the difference between the pressure with vacancies from the pressure without vacancies for the given lattice density.
static double	idFreeEnergy(double rho)	Returns the ideal gas free energy for the given density.
static void	main(java.lang.String[] args)
static double	zSolid(double rho)	Returns the compressibility factor for solid (FCC) hard spheres at the given density.
static double	zSolidCorrection(double rho)	Returns the correction to high density expression for the compressibility factor for solid (FCC) hard spheres at the given density.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

sqrt2

protected static final double sqrt2

c

protected static final double[] c

rho0

protected static final double rho0

See Also:

Constant Field Values

A0

protected static final double A0

cdz

protected static final double[] cdz

cc

protected static final double[] cc

Constructor Detail

HardSphereSolid

public HardSphereSolid()

Method Detail

calcdMudP

public static double calcdMudP(double rho,
                               double drho)

calcdPdrho

public static double calcdPdrho(double rho,
                                double drho)

calcdmudrho

public static double calcdmudrho(double rho,
                                 double drho)

zSolid

public static double zSolid(double rho)

Returns the compressibility factor for solid (FCC) hard spheres at the given density.

Parameters:

rho - Density

Returns:

Compressibility

zSolidCorrection

public static double zSolidCorrection(double rho)

Returns the correction to high density expression for the compressibility factor for solid (FCC) hard spheres at the given density.

Parameters:

rho - Density

Returns:

high density correction to the compressibility

densityForPressure

public static double densityForPressure(double pressure)

densityForMu

public static double densityForMu(double mu)

Asolid

public static double Asolid(double rho)

Returns the difference between absolute free energies between the given densities for solid (FCC) hard spheres. The result is computed using numeric integration with n points.

Parameters:

rho - Density

Returns:

Absolute free energy difference

Asolid

public static double Asolid(double rho,
                            int n)

getVacancyFraction

public double getVacancyFraction(double rhoLat)

Returns the fraction of lattice sites with a vacancy for the given lattice density.

Parameters:

rhoLat - lattice density

Returns:

Vacant fraction of lattice sites

getVacancyPressure

public double getVacancyPressure(double rhoLat)

Returns the difference between the pressure with vacancies from the pressure without vacancies for the given lattice density.

Parameters:

rhoLat - lattice density

Returns:

vacancy pressure difference

getVacancyFreeEnergy

public double getVacancyFreeEnergy(double rhoLat)

Returns the Helmholtz free energy difference due to the presence of vacancies at the given lattice density.

Parameters:

rhoLat -

Returns:

Helmholtz free energy difference

idFreeEnergy

public static double idFreeEnergy(double rho)

Returns the ideal gas free energy for the given density.

Parameters:

rho - Density

Returns:

ideal gas free energy

main

public static void main(java.lang.String[] args)