Periodic Boundary Conditions for Dislocation Dynamics Simulations in Three Dimensions.pdfVIP

Mat. Res. Soc. Symp. Vol. 653 © 2001 Materials Research Society Periodic Boundary Conditions for Dislocation Dynamics Simulations in Three Dimensions 1 1 2 Vasily V. Bulatov , Moon Rhee , and Wei Cai 1Lawrence Livermore National Laboratory, University of California 2Massachusetts Institute of Technology. ABSTRACT This article presents an implementation of periodic boundary conditions (PBC) for Dislocation Dynamics (DD) simulations in three dimensions (3D). We discuss fundamental aspects of PBC development, including preservation of translational invariance and line connectivity, the choice of initial configurations compatible with PBC and a consistent treatment of image stress. On the practical side, our approach reduces to manageable proportions the computational burden of updating the long-range elastic interactions among dislocation segments. The timing data confirms feasibility and practicality of PBC for large-scale DD simulations in 3D. INTRODUCTION Treatment of boundary conditions is an important element of Dislocation Dynamics (DD) methodology. There are two distinct classes of DD simulations that necessitate different approaches to boundary conditions. When the simulation volume is close to an internal or external interface (surface, crack, grain or phase boundary, etc.), it is necessary to account for stress variations associated with the interface. In other cases, dislocation behavior in the bulk single crystal, far removed from any interfaces, is of interest. The first case is generally difficult requiring the use of sophisticated numerical methods [1,2] to calculate the elastic (image) stress associated with the interfaces. In the second case, the material volume can be regarded as a small part of an infinitely large single crystal justifying the use of the