Interstitial

class Interstitial(element, cartesian_coordinates=None, fractional_coordinates=None)

Defines an interstitial defect. Used as part of a ChargedPointDefect study.

Parameters:

  • element (PeriodicTableElement) – The element to add at the given position.

  • cartesian_coordinates (sequence (size 3) of PhysicalQuantity of type length) – The position at which to insert the interstitial atom, given in absolute coordinates. This option is mutually exclusive to fractional_coordinates.
    Default: None

  • fractional_coordinates (sequence (size 3) of float) – The position at which to insert the interstitial atom, given in fractional coordinates of the bulk unit cell. This option is mutually exclusive to cartesian_coordinates.
    Default: None

cartesianCoordinates()
Returns:

The coordinates of the interstitial defect as Cartesian coordinates if they have been specified, otherwise returns None.

Return type:

sequence (size 3) of PhysicalQuantity of type length | None

element()
Returns:

The element used in the interstitial defect.

Return type:

PeriodicTableElement

fractionalCoordinates()
Returns:

The coordinates of the interstitial defect as fractional coordinates if they have been specified, otherwise returns None.

Return type:

numpy.array (size 3) of float | None

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

uniqueString()

Return a unique string representing the state of the object.

Notes

The Interstitial object defines an interstitial defect in a material.

An Interstitial 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.