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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 >Molecular dynamics simulation of amorphous silica under uniaxial tension: From bulk to nanowire
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Molecular dynamics simulation of amorphous silica under uniaxial tension: From bulk to nanowire

机译：单轴拉伸下无定形二氧化硅的分子动力学模拟：从体到纳米线

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摘要

Molecular dynamics (MD) simulations were carried out to study bulk silica glass and amorphous silica nanowire under uniaxial tension. Periodic boundary conditions were employed to mimic infinite bulk samples. Cutting and casting methods were used to prepare nanowires. Our study shows that simulation parameters, such as system size, cooling rate, working temperature and strain rate, need to be carefully chosen in order to correctly reproduce the brittle fracture behavior of amorphous silica. The stiffness of silica glass is less sensitive to these parameters than the tensile strength and the failure strain. However, the sample density and the anomalous nonlinear elasticity of silica glass should be correctly taken into account to get an accurate estimate of its stiffness from MD simulations. Our study also shows that, with proper simulation parameters, amorphous silica nanowires down to 1 nm in radius still exhibits a brittle fracture behavior. Nanowires prepared by the cutting method have a lower stiffness and tensile strength but a higher failure strain than the cast ones, due to more surface defects generated during the cutting process at low temperatures. Defects-induced ductility could be an effective way to make less brittle nanostructures of amorphous silica.
机译：进行了分子动力学（MD）模拟，以研究单轴张力下的块状石英玻璃和非晶态二氧化硅纳米线。采用周期性边界条件来模拟无限大块样品。切割和铸造方法用于制备纳米线。我们的研究表明，需要仔细选择仿真参数，例如系统尺寸，冷却速率，工作温度和应变速率，以正确再现非晶态二氧化硅的脆性断裂行为。石英玻璃的刚度对这些参数的敏感度小于拉伸强度和破坏应变。但是，应正确考虑石英玻璃的样品密度和反常的非线性弹性，以便通过MD模拟获得其刚度的准确估算。我们的研究还表明，通过适当的模拟参数，半径小于1 nm的非晶态二氧化硅纳米线仍表现出脆性断裂行为。由于在低温下的切割过程中产生更多的表面缺陷，通过切割方法制备的纳米线具有比铸造的纳米线更低的刚度和拉伸强度，但是更高的破坏应变。缺陷引起的延展性可能是制造非晶态二氧化硅较脆的纳米结构的有效方法。

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