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Generalized Quasicontinuum Approach to Atomistic-Continuum Modeling of Complex Oxides

Published online by Cambridge University Press:  10 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 778: Symposium U – Mechanical Properties Derived from Nanostructuring Materials , 2003 , U8.9/W7.9
Copyright
Copyright © Materials Research Society 2002

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References

[1] Tadmor, E.B., Ortiz, M. and Phillips, R., Phil. Mag. A 73, 1529 (1996).Google Scholar
[2] Tadmor, E.B., Phillips, R. and Ortiz, M., Langmuir 12, 4529 (1996).Google Scholar
[3] Shenoy, V.B., Miller, R., Tadmor, E.B., Rodney, D., Phillips, R. and Ortiz, M., J. Mech. Phys. Solids 47, 611 (1999).Google Scholar
[4] Knap, J. and Ortiz, M., J. Mech. Phys. Solids 49, 1899 (2001).Google Scholar
[5] Catti, Michele, Acta Cryst. A 45, 20 (1989); C.S.G. Cousins, J. Phys. C: Solid State Phys. 11, 4867 (1978).Google Scholar
[6] Tadmor, E.B., Smith, G.S., Bernstein, N., and Kaxiras, E., Phys. Rev. B 59, 235 (1999).Google Scholar
[7] Ericksen, J.L., in Phase Transformations and Materials Instabilities in Solids, edited by Gurtin, Morton E. (Academic Press 1984) p. 61.Google Scholar
[8] Minervini, Licia and Grimes, Robin W., J. Phys. Chem. Solids 60, 235 (1999).Google Scholar
[9] Wolf, D., Keblinski, P., Phillpot, S.R. and Eggebrecht, J., J. Chem. Phys. 110, 8254 (1999).Google Scholar