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: Nonefractional_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:
- 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:
- 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.