MD_edge_screw_motion.pdfVIP

Molecular dynamics simulations of motion of edge and screw dislocations in a metal Jinpeng Chang a,*, Wei Cai a, Vasily V. Bulatov b, Sidney Yip a a Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA b Lawrence Livermore National Laboratory, University of California, Livermore, CA 94550, USA Accepted 1 June 2001 Abstract Motions of a straight edge dislocation and a kinked screw dislocation in BCC Mo, described by the Finnis–Sinclair potential, are studied in periodic simulation cells subjected to an applied shear stress. Procedures for setting up the initial atomic configurations in each case are described, and estimate is made of the local driving force due to the image interactions. Preliminary results show that at low temperature the edge dislocation moves primarily through kink nucleation, whereas the mobility of the screw dislocation is strongly facilitated by the presence of a kink.
2002 Elsevier Science B.V. All rights reserved. Keywords: Dislocation mobility; Molecular dynamics; Periodic image effect 1. Introduction Molecular dynamics (MD) simulation is a pow- erful method for probing the structure and dy- namics of extended crystalline defects like grain boundaries [1] and dislocations [2,3]. While the velocity of an isolated dislocation in an fcc metal has been obtained using fixed border conditions to transmit the driving force [4,5], very little is known about the underlying mechanistic details, such as the role of kinks on the mobility of a straight dislocation. Another issue that has not been ad- dressed adequately is how a specific border con- dition modifies the local driving force acting on the defect core. In this brief report we discuss an attempt to simulate by MD the motions of two types of dislocations in a bcc metallic lattice, an initially straight edge dislocation and a screw dislocation with a pre-existing kink. We focus first on the methodological issue of setting up the appropriate atomic