TY - EJOU AU - Liu, Xiangli AU - Golubov, S. I. AU - Woo, C. H. AU - Huang, Hanchen TI - Atomistic Simulations of Dislocation-Void Interactions using Green’s Function Boundary Relaxation T2 - Computer Modeling in Engineering \& Sciences PY - 2004 VL - 5 IS - 6 SN - 1526-1506 AB - A Green’s function technique is developed for the relaxation of simulation cell boundaries in the modelling of dislocation interactions using molecular dynamics. This method allows the replacement of fixed or periodical boundary conditions with flexible boundary conditions, thus minimizing the artificial effects due to images forces introduced by the fixed boundary condition, or the periodic repetition of simulation cells. The effectiveness of the Green’s function in the removal of the fixed boundary image forces is first checked in the atomistic simulation involving the glide of the a/2<110> dislocation in bcc tungsten. This method is then applied to study the reaction of an edge dislocation with voids in tungsten. The simulation results are compared with predictionsfrom the continuum model. KW - Crystal KW - Green’s function KW - atomistic simulations KW - dislocation dynamics DO - 10.3970/cmes.2004.005.527