Generalized quasicontinuum approach to atomistic-contimmm modeling of complex oxides

被引：0
|
作者：
El-Azab, A [1 ]
Trease, H [1 ]
机构：
[1] Pacific NW Natl Lab, Fundamental Sci Directorate, Richland, WA 99352 USA
来源：
MULTISCALE PHENOMENA IN MATERIALS-EXPERIMENTS AND MODELING RELATED TO MECHANICAL BEHAVIOR | 2003年 / 779卷
关键词：
D O I：
暂无
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
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.
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页码：281 / 286
页数：6
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