Substitutional

class Substitutional(element, site_index=None, unit_cell_index=None)

Defines a substitutional defect. Used as part of a ChargedPointDefect study.

Parameters:

  • element (PeriodicTableElement) – The element to substitute the atom at the selected site with.

  • site_index (int) – The index of the atom in the bulk unit cell configuration to be substituted with the given element.
    Default: 0.

  • unit_cell_index (sequence (size 3) of int) – The index of the unit cell in the infinite crystal which the substitutional site belongs to.
    Default: (0, 0, 0).

element()
Returns:

The element used in the substitutional defect.

Return type:

PeriodicTableElement

generateDefectConfiguration(reference_bulk_configuration, supercell_repetitions, use_ghost=None)

Generate the supercell with the embedded defect.

Parameters:

  • reference_bulk_configuration (BulkConfiguration) – The bulk unit cell configuration.

  • supercell_repetitions (sequence (size 3) of int) – The number of repetitions of the bulk unit cell along the (a, b, c) directions.

  • use_ghost (bool) – Whether to use a ghost atom at the vacancy defect site (not referenced for other types of defects).

Returns:

The supercell configuration with the embedded defect.

Return type:

BulkConfiguration

siteIndex()
Returns:

The index of the lattice site which the defect is referenced to.

Return type:

int

uniqueString()

Return a unique string representing the state of the object.

unitCellIndex()
Returns:

The index of the unit cell in the infinite crystal which the reference site belongs to.

Return type:

tuple (size 3) of int

Notes

The Substitutional object defines a substitution defect in a material.

A Substitutional can be added to a NamedPointDefect to define a defect for use in a ChargedPointDefectConfiguration calculation.

See Defining the point defect for a description of how to use this object as part of a ChargedPointDefect study.