DefectCluster¶
- class DefectCluster(defect_list)¶
Defines a defect cluster. Used as part of a
ChargedPointDefect
study.- Parameters:
defect_list (sequence of [
Vacancy
|Substitutional
|Interstitial
]) – The list of basic defects which make up the cluster.
- defectList()¶
- Returns:
The list of constituent defects.
- Return type:
list of [
Vacancy
|Substitutional
|Interstitial
]
- 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 DefectCluster object defines a defect cluster that consists of a number of point defects. These defects are given as input when the object is created. A DefectCluster can contain any number of vacancy, substitution or interstitial defects. The DefectCluster does not perform any symmetry analysis, and so is a definition of only a single possible configuration of the defect cluster.
A DefectCluster 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.