Automated identification and indexing of dislocations in crystal interfaces

Stukowski, Alexander; Bulatov, Vasily V.; Arsenlis, Athanasios

doi:10.1088/0965-0393/20/8/085007

Title: Automated identification and indexing of dislocations in crystal interfaces

Journal Article · Wed Oct 31 00:00:00 EDT 2012 · Modelling and Simulation in Materials Science and Engineering

DOI:https://doi.org/10.1088/0965-0393/20/8/085007· OSTI ID:1237570

Stukowski, Alexander ^[1]; Bulatov, Vasily V. ^[1]; Arsenlis, Athanasios ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Here, 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. Additionally, the algorithm generates a continuous line representation of each dislocation segment in the crystal and also identifies dislocation junctions.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1237570

Report Number(s):: LLNL-JRNL-571612

Journal Information:: Modelling and Simulation in Materials Science and Engineering, Vol. 20; ISSN 0965-0393

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 492 works

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References (8)

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