First principles determination of the Peierls stress of the shuffle screw dislocation in silicon

L. Pizzagalli; P. Beauchamp

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First principles determination of the Peierls stress of the shuffle screw dislocation in silicon

机译：硅中混洗螺钉位错的Peierls应力的第一原理确定

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The Peierls stress of the a/2<110> screw dislocation belonging to the shuffle set is calculated for silicon using density functional theory. We have checked the effect of boundary conditions by using two models, the supercell method where one considers a periodic array of dislocations, and the cluster method where a single dislocation is embedded in a small cluster. The Peierls stress is underestimated with the supercell and overestimated with the cluster. These contributions have been calculated and the Peierls stress is determined in the range between 2.4 X 10~(-2) and 2.8 X 10~(-2)eV A~(-3). When moving, the dislocation follows the {111} plane going through a low energy metastable configuration and never follows the 100 plane, which includes a higher energy metastable core configuration.

机译：使用密度泛函理论为硅计算了属于混洗组的a / 2 <110>螺钉位错的Peierls应力。我们已经使用两种模型检查了边界条件的影响，其中一种是考虑位错的周期性阵列的超级单元方法，另一种是将单个位错嵌入小簇中的簇方法。 Peierls应力被超单元低估了，而簇被高估了。计算出这些贡献，并在2.4 X 10〜（-2）至2.8 X 10〜（-2）eVA〜（-3）的范围内确定了Peierls应力。移动时，位错跟随{111}平面经历低能亚稳构型，而从未跟随100平面，后者包含较高能量的亚稳核构型。

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《Philosophical Magazine Letters》 |2004年第11期|共8页
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L. Pizzagalli; P. Beauchamp;
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2. First principles determination of the Peierls stress of the shuffle screw dislocation in silicon [J] . L. Pizzagalli, P. Beauchamp Philosophical Magazine Letters . 2004,第11期

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First principles determination of the Peierls stress of the shuffle screw dislocation in silicon

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