magpie.data.materials.util

Class GCLPCalculator

java.lang.Object

magpie.data.materials.util.GCLPCalculator

All Implemented Interfaces:

java.io.Serializable

public class GCLPCalculator
extends java.lang.Object
implements java.io.Serializable

Grand-Canonical Linear Programming (GCLP) method to compute phase equilibria.

How to use this class:

1. Load in phase equilibria data with addPhase(magpie.data.materials.CompositionEntry, double), setMu(java.lang.String, double), or addPhases(magpie.data.materials.CompositionDataset).
2. Compute equilibrium with runGCLP(magpie.data.materials.CompositionEntry)
3. Access ground state energy with #getGroundStateEnergy() and equilibrium with #getPhaseEquilibria()

Reference: Akbarzadeh, Ozolins, Wolverton. Advanced Materials. 19 (2007), 3233.

See Also:

Serialized Form

Field Summary

Fields

Modifier and Type	Field and Description
protected java.util.Map<CompositionEntry,java.lang.Double>	Phases Phases to consider for equilibria and their energy.

Constructor Summary

Constructors

Constructor and Description
GCLPCalculator() Initialize a GCLP calculator.

Method Summary

Modifier and Type	Method and Description
void	addPhase(CompositionEntry composition, double energy) Add new phase to the list of phases to consider.
void	addPhases(CompositionDataset phases) Set many phase energies.
int	numPhases() Get the number of phases being considered for GCLP
org.apache.commons.lang3.tuple.Pair<java.lang.Double,java.util.Map<CompositionEntry,java.lang.Double>>	runGCLP(CompositionEntry composition) Compute the ground state phase equilibria for a certain composition.
void	setMu(java.lang.String elem, double mu) Define the chemical potential of an element

Methods inherited from class java.lang.Object

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

Field Detail

Phases

protected java.util.Map<CompositionEntry,java.lang.Double> Phases

Phases to consider for equilibria and their energy. Only contains the lowest-energy phase at each entry

Constructor Detail

GCLPCalculator

public GCLPCalculator()

Initialize a GCLP calculator. Sets the chemical potential of each element to be 0.

Method Detail

setMu

public void setMu(java.lang.String elem,
                  double mu)
           throws java.lang.Exception

Define the chemical potential of an element

Parameters:

elem - Abbreviation of element

mu - Desired chemical potential

Throws:

java.lang.Exception

addPhases

public void addPhases(CompositionDataset phases)

Set many phase energies. Assumes that measured class values are the energy of interest.

Parameters:

phases - Dataset containing energy values

addPhase

public void addPhase(CompositionEntry composition,
                     double energy)

Add new phase to the list of phases to consider.

Parameters:

composition - Composition of phase

energy - Energy of phase

numPhases

public int numPhases()

Get the number of phases being considered for GCLP

Returns:

Number of phases

runGCLP

public org.apache.commons.lang3.tuple.Pair<java.lang.Double,java.util.Map<CompositionEntry,java.lang.Double>> runGCLP(CompositionEntry composition)
                                                                                                               throws java.lang.Exception

Compute the ground state phase equilibria for a certain composition.

Parameters:

composition - Composition to be considered

Returns:

Map describing ground state equilibrium: (GCLP energy, {'phase composition' -> fraction}

Throws:

java.lang.Exception