A method for multiscale modeling of point defects such as vacnacies and interstitials at the atomistic level and extended defects such as free surfaces and interfaces at the macroscopic continuum level in a solid is described. The method is based upon the use of the lattice-statics Green's functions. It fully accounts for the discrete lattice structure of the solid at the atomistic scale near point defects and reduces asymptotically to the macroscopic continuum model for extended defects. A major advantage of the lattice-statics Green's function is that it can model a large crystalite containing a million atoms without excessive CPU effort. Numerical results are presented for the displacement field on the free surface due to a vacancy in fcc aluminum.
Citation: International Conference on Computational Engineering and Science
Pub Type: Journals
elastostatics, extended defects, Green's functions, lattice statics, multiscale model, point defects