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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Microstructural analysis of atomistic models of Si-rich amorphous silicon-germanium alloys
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Microstructural analysis of atomistic models of Si-rich amorphous silicon-germanium alloys

机译：富硅非晶硅锗合金原子模型的微观结构分析

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摘要

A detailed microstructural analysis of amorphous silicon-germanium alloys with Ge fraction ranging from 0.1 to 0.5 is performed by means of a numerical modeling technique. By substituting Ge atoms for Si atoms in the nanoporous paracrystalline network of amorphous silicon, several amorphous silicon-germanium structures have been generated. Our main aim in the present work is to study the effect of compositional heterogeneities on the structural properties of amorphous silicon-germanium alloys in comparison with the standard case, that of a homogeneous random distribution of the atoms. We have limited ourselves here to the borderline case, that of segregation of Ge atoms at the nanoscale. The microstructure of our structural models is analyzed by examining the macroscopic mass density, the intensity of X-ray diffraction, the pair distribution functions, the bond lengths and the coordination numbers within the first coordination shell of Si and Ge atoms. Our structural models account for the experimentally derived mass densities regardless of the Ge distribution pattern. They also account for the intense small-angle X-ray scattering observed for some amorphous silicon-germanium samples. The short-range compositional disorder, reflected in the bond lengths and the coordination numbers within the first coordination shell of Ge atoms, is found to be very sensitive to how these atoms are arranged in the alloys.
机译：通过数值建模技术对Ge含量从0.1到0.5的非晶硅锗合金进行了详细的组织分析。通过用Ge原子取代非晶硅的纳米多孔准晶网络中的Si原子，已经生成了几种非晶硅锗结构。与标准情况（原子均匀无规分布）相比，我们目前的主要目的是研究成分异质性对非晶硅锗合金结构性能的影响。在这里，我们将自己限于边界情况，即纳米级Ge原子的偏析。通过检查宏观质量密度，X射线衍射强度，对分布函数，键长和Si和Ge原子的第一配位壳内的配位数，分析了我们结构模型的微观结构。我们的结构模型考虑了实验得出的质量密度，而与Ge的分布模式无关。他们还解释了一些非晶硅锗样品中观察到的强烈的小角度X射线散射。发现短距离组成无序，反映在Ge原子的第一个配位壳内的键长和配位数上，对这些原子在合金中的排列方式非常敏感。

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