A formalism of the Quasicontinuum (QC) method suitable for atomistic-continuum modeling of oxide crystals is presented. Multiple interacting quasicontinua, one per sublattice, which overlap in the physical crystal space are used to model the oxide crystals. The method is implemented with the shell model for atomic interactions in ionic crystals, along with the Wolf's method for treating the long-range forces. Results are presented for the structural relaxation of strained and unstrained Fe2O3$ crystal under periodic boundary conditions.
Revised: June 29, 2011 |
Published: May 27, 2003
Citation
El-Azab A., and H.E. Trease. 2003.Generalized Quasicontinuum Approach to Atomistic-Continuum Modeling of Complex Oxides. In Symposium U - Mechanical Properties derived from Nanostructuring Materials: Symposium held April 22-25, San Francisco, California, USA., edited by Bahr, DF, 778, 283-288. Warrendale, Pennsylvania:Materials Research Society.PNNL-SA-38499.