Automated identification and indexing of dislocations in crystal interfaces
Abstract
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.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1237570
- Report Number(s):
- LLNL-JRNL-571612
Journal ID: ISSN 0965-0393
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Modelling and Simulation in Materials Science and Engineering
- Additional Journal Information:
- Journal Volume: 20; Journal ID: ISSN 0965-0393
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Stukowski, Alexander, Bulatov, Vasily V., and Arsenlis, Athanasios. Automated identification and indexing of dislocations in crystal interfaces. United States: N. p., 2012.
Web. doi:10.1088/0965-0393/20/8/085007.
Stukowski, Alexander, Bulatov, Vasily V., & Arsenlis, Athanasios. Automated identification and indexing of dislocations in crystal interfaces. United States. https://doi.org/10.1088/0965-0393/20/8/085007
Stukowski, Alexander, Bulatov, Vasily V., and Arsenlis, Athanasios. Wed .
"Automated identification and indexing of dislocations in crystal interfaces". United States. https://doi.org/10.1088/0965-0393/20/8/085007. https://www.osti.gov/servlets/purl/1237570.
@article{osti_1237570,
title = {Automated identification and indexing of dislocations in crystal interfaces},
author = {Stukowski, Alexander and Bulatov, Vasily V. and Arsenlis, Athanasios},
abstractNote = {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.},
doi = {10.1088/0965-0393/20/8/085007},
journal = {Modelling and Simulation in Materials Science and Engineering},
number = ,
volume = 20,
place = {United States},
year = {Wed Oct 31 00:00:00 EDT 2012},
month = {Wed Oct 31 00:00:00 EDT 2012}
}
Web of Science
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