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Applicability of molecular statics simulation to partial dislocations in GaAs
Solid State Communications ( IF 2.1 ) Pub Date : 2020-07-01 , DOI: 10.1016/j.ssc.2020.113927
Thomas Riedl , Jörg K.N. Lindner

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:

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。
更新日期:2020-07-01
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