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:

BulkConfiguration

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.