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Atomistic Simulations of Dislocation-Void Interactions using Green’s Function Boundary Relaxation

Xiangli Liu1, S. I. Golubov1, C. H. Woo1,2, Hanchen Huang3

1 Department of Mechanical Engineering, The Hong Kong Polytechnic University, Hong Kong
2 Communicating author: Fax:+852-2365-4703, E-mail:
3 Department of Mechanical, Aerospace & Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180

Computer Modeling in Engineering & Sciences 2004, 5(6), 527-540.


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.


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Liu, X., Golubov, S. I., Woo, C. H., Huang, H. (2004). Atomistic Simulations of Dislocation-Void Interactions using Green’s Function Boundary Relaxation. CMES-Computer Modeling in Engineering & Sciences, 5(6), 527–540.

cc This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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