BaseChemicalPotential

class BaseChemicalPotential(element=None, reference_temperature=None)

Create the base class for the chemical potential.

Parameters:

  • element (PeriodicTableElement) – The element for which the base class is calculated.

  • reference_temperature (PhysicalQuantity of type temperature) – The temperature for the given reference data.

chemicalPotential(temperature=None)

Calculate the chemical potential.

Returns:

The chemical potential of the atom calculated from the internal energy and entropy per atom of the specified element in some reference configuration.

Return type:

PhysicalQuantity of type energy | None

element()
Returns:

The element for which the atomic chemical potential is defined.

Return type:

PeriodicTableElement

referenceTemperature()
Returns:

The reference temperature for the chemical potential.

Return type:

PhysicalQuantity of type temperature.

uniqueString()

Return a unique string representing the state of the object.

Notes

The BaseChemicalPotential class is the base class for all of the chemical potential classes. These are classes that define the atomic reference states for elements, and enable the calculation of formation energies and concentrations of defects. The chemical potential definition should reflect the source of the elements in the defect being modeled. This can take into account the surrounding environment of the defect, and whether that environment has appropriate reservoirs for the element. The chemical potential also includes the internal energy of the atom according to the reference calculation method. In density functional theory calculations, this includes the energy required to remove the electrons from the atom.

There are two specific objects that can be used to create a chemical potential. These are:

The BaseChemicalPotential object should not be instantiated. This class is used to refer to any type of atomic chemical potential. As an example, in a Table, the BaseChemicalPotential type can be specified for a column type, so that the column can contain both kinds of atomic chemical potentials.