The suitability of molecular statics (MS) simulations to model the structure of 90° glide set partial dislocation cores in GaAs is analyzed. In the MS simulations the atomic positions are iteratively relaxed by energy minimization, for which a Tersoff potential parametrization appropriate for nanostructures has been used. We show that for the Ga terminated partial the resulting bond lengths of the atoms in the dislocation core agree within 5-10% with those of previous density functional theory studies, whereas a significant discrepancy appears in the case of the As terminated partial.

中文翻译：

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分子静力学模拟对 GaAs 部分位错的适用性

分析了分子静力学 (MS) 模拟对 GaAs 中 90° 滑移组部分位错核结构建模的适用性。在 MS 模拟中，原子位置通过能量最小化迭代松弛，为此使用了适用于纳米结构的 Tersoff 电位参数化。我们表明，对于 Ga 终止部分，位错核心中原子的所得键长与先前密度泛函理论研究的一致在 5-10% 内，而在 As 终止部分的情况下出现显着差异。