Comparison between classical potentials and ab initio methods for silicon under large shear

被引：45

作者：

Godet, J ^{[1
]}

Pizzagalli, L ^{[1
]}

Brochard, S ^{[1
]}

Beauchamp, P ^{[1
]}

机构：

[1] Univ Poitiers, CNRS, UMR 6630, Met Phys Lab, F-86962 Futuroscope, France

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2003年 / 15卷 / 41期

关键词：

D O I：

10.1088/0953-8984/15/41/004

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The homogeneous shear of the {111} planes along the (110) direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain properties of both shuffle and glide set planes. Similar calculations have been done with three empirical potentials, Stillinger-Weber, Tersoff and EDIP, in order to find the one giving the best results under large shear strains. The generalized stacking fault energies have also been calculated with these potentials to complement this study. It turns out that the Stillinger-Weber potential better reproduces the ab initio results, for the smoothness and the amplitude of the energy variation as well as the localization of shear in the shuffle set.

引用

页码：6943 / 6953

页数：11

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