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Extracting dislocations and non-dislocation crystal defects from atomistic simulation data

Stukowski, Alexander and Albe, Karsten (2010):
Extracting dislocations and non-dislocation crystal defects from atomistic simulation data.
In: Mod. Sim. Mat. Sci. Eng., IOP Publishing, pp. 085001-13, 18, (8), [Online-Edition: http://iopscience.iop.org/0965-0393/18/8/085001/],
[Article]

Abstract

We describe a novel method for extracting dislocation lines from atomistic simulation data in a fully automated way. The dislocation extraction algorithm (DXA) generates a geometric description of dislocation lines contained in an arbitrary crystalline model structure. Burgers vectors are determined reliably, and the extracted dislocation network fulfills the Burgers vector conservation rule at each node. All remaining crystal defects (grain boundaries, surfaces, etc), which cannot be represented by one-dimensional dislocation lines, are output as triangulated surfaces. This geometric representation is ideal for visualization of complex defect structures, even if they are not related to dislocation activity. In contrast to the recently proposed on-the-fly dislocation detection algorithm (ODDA) Stukowski (2010 Modelling Simul. Mater. Sci. Eng. 18 015012) the new method is extremely robust. While the ODDA was designed for a computationally efficient on-the-fly analysis, the DXA method enables a detailed analysis of dislocation lines even in highly distorted crystal regions, as they occur, for instance, close to grain boundaries or in dense dislocation networks.

Item Type: Article
Erschienen: 2010
Creators: Stukowski, Alexander and Albe, Karsten
Title: Extracting dislocations and non-dislocation crystal defects from atomistic simulation data
Language: English
Abstract:

We describe a novel method for extracting dislocation lines from atomistic simulation data in a fully automated way. The dislocation extraction algorithm (DXA) generates a geometric description of dislocation lines contained in an arbitrary crystalline model structure. Burgers vectors are determined reliably, and the extracted dislocation network fulfills the Burgers vector conservation rule at each node. All remaining crystal defects (grain boundaries, surfaces, etc), which cannot be represented by one-dimensional dislocation lines, are output as triangulated surfaces. This geometric representation is ideal for visualization of complex defect structures, even if they are not related to dislocation activity. In contrast to the recently proposed on-the-fly dislocation detection algorithm (ODDA) Stukowski (2010 Modelling Simul. Mater. Sci. Eng. 18 015012) the new method is extremely robust. While the ODDA was designed for a computationally efficient on-the-fly analysis, the DXA method enables a detailed analysis of dislocation lines even in highly distorted crystal regions, as they occur, for instance, close to grain boundaries or in dense dislocation networks.

Journal or Publication Title: Mod. Sim. Mat. Sci. Eng.
Volume: 18
Number: 8
Publisher: IOP Publishing
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: 28 Feb 2012 14:01
Official URL: http://iopscience.iop.org/0965-0393/18/8/085001/
Identification Number: doi:10.1088/0965-0393/18/8/085001
Related URLs:
Funders: This work was performed with financial support of the Deutsche Forschungsgemeinschaft (FOR714) and computing time grants from HHLR Darmstadt, FZ Jülich and bwGRiD, member of the German D-Grid initiative.
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