TU Darmstadt / ULB / TUbiblio

A triangulation-based method to identify dislocations in atomistic models

Stukowski, Alexander (2014):
A triangulation-based method to identify dislocations in atomistic models.
In: Journal of the Mechanics and Physics of Solids, Elsevier Science Publishing, pp. 314-319, 70, ISSN 00225096,
[Online-Edition: http://dx.doi.org/10.1016/j.jmps.2014.06.009],
[Article]

Abstract

A simple, efficient, and fully automated computer algorithm is described that identifies dislocations in atomistic crystal models and determines their Burgers vectors. To achieve this, the algorithm maps the edges of a Delaunay tessellation to corresponding vectors in an ideal crystal. Dislocations are identified by detecting incompatibilities in this discrete elastic mapping using triangular Burgers circuits. While the presented method is limited to single crystals, it stands out due to its simplicity, straightforward implementation, and computational efficiency. It can provide a bridge from atomistic descriptions of crystals to mesoscale models based on discrete dislocation lines.

Item Type: Article
Erschienen: 2014
Creators: Stukowski, Alexander
Title: A triangulation-based method to identify dislocations in atomistic models
Language: English
Abstract:

A simple, efficient, and fully automated computer algorithm is described that identifies dislocations in atomistic crystal models and determines their Burgers vectors. To achieve this, the algorithm maps the edges of a Delaunay tessellation to corresponding vectors in an ideal crystal. Dislocations are identified by detecting incompatibilities in this discrete elastic mapping using triangular Burgers circuits. While the presented method is limited to single crystals, it stands out due to its simplicity, straightforward implementation, and computational efficiency. It can provide a bridge from atomistic descriptions of crystals to mesoscale models based on discrete dislocation lines.

Journal or Publication Title: Journal of the Mechanics and Physics of Solids
Volume: 70
Publisher: Elsevier Science Publishing
Uncontrolled Keywords: Dislocations, Burgers circuit, Molecular dynamics simulation, Atomistics, Crystal plasticity
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 11 Sep 2014 07:34
Official URL: http://dx.doi.org/10.1016/j.jmps.2014.06.009
Identification Number: doi:10.1016/j.jmps.2014.06.009
Export:
Suche nach Titel in: TUfind oder in Google

Optionen (nur für Redakteure)

View Item View Item