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Generalized Quasicontinuum Approach to Atomistic-Continuum Modeling of Complex Oxides

Published online by Cambridge University Press:  15 February 2011

Anter El-Azab  and
Harold Trease
Anter El-Azab
Affiliation:
Fundamental Science Directorate, Pacific Northwest National Laboratory, Mail Stop: K8-93, Box 999, Richland, WA 99352, USA.
Harold Trease
Affiliation:
Fundamental Science Directorate, Pacific Northwest National Laboratory, Mail Stop: K8-93, Box 999, Richland, WA 99352, USA.
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Abstract

A formalism of the quasicontinuum 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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 779: Symposium W – Multiscale Phenomena in Materials - Experiments and Modeling Related to Mechanical Behavior , 2003 , W7.9/U8.9
Copyright
Copyright © Materials Research Society 2003

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