AtomicChemicalPotential

class AtomicChemicalPotential(element, reference_configuration=None, internal_energy=None, entropy=None)

A class defining the chemical potential for an atomic species. Used as part of a ChargedPointDefect study.

Parameters:

  • element (PeriodicTableElement) – The element for which the atomic chemical potential is defined.

  • reference_configuration (BulkConfiguration | MoleculeConfiguration) – The reference configuration from which the components of the atomic chemical potential (internal energy and entropy) will be calculated if they haven’t been specified. The configuration is only allowed to consist of one type of atomic species corresponding to element. If a MoleculeConfiguration is specified, it will be internally stored as a BulkConfiguration.
    Default: Determined by the ChargedPointDefect study.

  • internal_energy (PhysicalQuantity of type energy) – The internal energy component of the atomic chemical potential.
    Default: To be calculated by the ChargedPointDefect study using the reference_configuration.

  • entropy (PhysicalQuantity of type entropy) – The entropy component of the atomic chemical potential.
    Default: To be calculated by the ChargedPointDefect study using the reference_configuration.

element()
Returns:

The element for which the atomic chemical potential is defined.

Return type:

PeriodicTableElement

entropy()
Returns:

The entropy component of the atomic chemical potential, or None if it will be calculated automatically.

Return type:

PhysicalQuantity of type entropy | None

internalEnergy()
Returns:

The internal energy component of the atomic chemical potential, or None if it will be calculated automatically.

Return type:

PhysicalQuantity of type energy | None

referenceConfiguration()
Returns:

The reference configuration from which the components of the atomic chemical potential (internal energy and entropy) will be calculated. If None, either the configuration is not needed because the components have been explicitly specified, or it has not yet been determined by the ChargedPointDefect study. MoleculeConfiguration are automatically returned as BulkConfiguration

Return type:

BulkConfiguration | None

uniqueString()

Return a unique string representing the state of the object.

Notes

See Atomic Chemical Potentials for a description of how to use this object as part of a ChargedPointDefect study.