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    ARTICLE

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

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

    CMES-Computer Modeling in Engineering & Sciences, Vol.5, No.6, pp. 527-540, 2004, DOI:10.3970/cmes.2004.005.527

    Abstract 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 More >

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