Automated identification and indexing of dislocations in crystal interfaces

We present a computational method for identifying partial and interfacial dislocations in atomistic models of crystals with defects. Our automated algorithm is based on a discrete Burgers circuit integral over the elastic displacement field and is not limited to specific lattices or dislocation type...

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Bibliographic Details
Published in:Modelling and simulation in materials science and engineering 2012-12, Vol.20 (8), p.85007-16
Main Authors: Stukowski, Alexander, Bulatov, Vasily V, Arsenlis, Athanasios
Format: Article
Language:English
Subjects:
Algorithms
Automated
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Crystal defects
Crystals
Dislocations
Displacements (lattice)
Grain boundaries
Indexing
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Summary:We present a computational method for identifying partial and interfacial dislocations in atomistic models of crystals with defects. Our automated algorithm is based on a discrete Burgers circuit integral over the elastic displacement field and is not limited to specific lattices or dislocation types. Dislocations in grain boundaries and other interfaces are identified by mapping atomic bonds from the dislocated interface to an ideal template configuration of the coherent interface to reveal incompatible displacements induced by dislocations and to determine their Burgers vectors. In addition, the algorithm generates a continuous line representation of each dislocation segment in the crystal and also identifies dislocation junctions.
ISSN:0965-0393
1361-651X
DOI:10.1088/0965-0393/20/8/085007