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Philosophical Magazine A Volume 77, 1998 - Issue 1
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Original Articles

Green's function boundary conditions in two-dimensional and three-dimensional atomistic simulations of dislocations

S. Rao Materials Directorate, Wright Laboratory, MLLM, Wright—Patterson Air Force Base, Ohio, 45433, USA; UES Inc., 4401 Dayton-Xenia Rd, Dayton, Ohio, 45432, USA
,
C. Hernandez Materials Directorate, Wright Laboratory, MLLM, Wright—Patterson Air Force Base, Ohio, 45433, USA; South Western Ohio Council for Higher Education, Miami Valley Research Park, 3171 Research Boulevard, Suite 141, Dayton, Ohio, 45420-4014, USA
,
J. P. Simmons Materials Directorate, Wright Laboratory, MLLM, Wright—Patterson Air Force Base, Ohio, 45433, USA; UES Inc., 4401 Dayton-Xenia Rd, Dayton, Ohio, 45432, USA
,
T. A. Parthasarathy Materials Directorate, Wright Laboratory, MLLM, Wright—Patterson Air Force Base, Ohio, 45433, USA; UES Inc., 4401 Dayton-Xenia Rd, Dayton, Ohio, 45432, USA
&
C. Woodward Materials Directorate, Wright Laboratory, MLLM, Wright—Patterson Air Force Base, Ohio, 45433, USA; UES Inc., 4401 Dayton-Xenia Rd, Dayton, Ohio, 45432, USA
Pages 231-256 | Received 27 Dec 1996, Accepted 22 May 1997, Published online: 12 Aug 2009
 
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Abstract

A method for dynamically updating the boundary conditions of atomistic simulations is presented. The lattice Green's function boundary relaxation method, originally introduced by Sinclair et al. in 1978, is extended to treat three-dimensional (3D) simulations. The boundary conditions for two-dimensional (2D) and 3D defect cells are evaluated using line and point force distributions respectively. The method is general and has been incorporated into several potential interaction schemes. Examples of the method using embeddedatom method potentials are presented for the following: simulation of a straight (a/2)[110] screw dislocation in Ni; an isolated a<001> kink on an (a/2)[111] screw dislocation in bcc Fe; simulation of a periodic array of a<001> kinks on an (a/2)[111] screw dislocation in bcc Fe. The first simulation is 2D in nature and the last two defects are 3D.

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