Alexander Stukowski and Karsten Albe 2010 Modelling Simul. Mater. Sci. Eng. 18 085001 doi:10.1088/0965-0393/18/8/085001
Alexander Stukowski and Karsten Albe
Show affiliationsWe 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.
61.72.Mm Grain and twin boundaries
Issue 8 (December 2010)
Received 5 July 2010, in final form 24 August 2010
Published 30 September 2010
Alexander Stukowski and Karsten Albe 2010 Modelling Simul. Mater. Sci. Eng. 18 085001
V R Coffman et al 2008 Modelling Simul. Mater. Sci. Eng. 16 065008
Ann E Mattsson et al 2005 Modelling Simul. Mater. Sci. Eng. 13 R1
Z Idris et al 2004 Modelling Simul. Mater. Sci. Eng. 12 995
J B Parse and J A Wert 1993 Modelling Simul. Mater. Sci. Eng. 1 275
Lorena Pardo et al 2010 Smart Mater. Struct. 19 115007
Antonia B Kesel et al 2004 Smart Mater. Struct. 13 512
Iain T McKinnie and Matthew J Davis 1997 Pure Appl. Opt. 6 759
J W Bradley 1998 Plasma Sources Sci. Technol. 7 572
V A Godyak et al 1995 Plasma Sources Sci. Technol. 4 332