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Lattice Statice Green's Function Method for Multiscale Modeling of Point Defects and Extended Defects in Solids

Published

Author(s)

Vinod K. Tewary

Abstract

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

Keywords

elastostatics, extended defects, Green's functions, lattice statics, multiscale model, point defects

Citation

Tewary, V. (2002), Lattice Statice Green's Function Method for Multiscale Modeling of Point Defects and Extended Defects in Solids, International Conference on Computational Engineering and Science, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=851303 (Accessed April 15, 2024)
Created July 1, 2002, Updated February 19, 2017