Atomic simulations within the classical mechanics' formalism are used to investigate the interfacial binding between carbon nanotubes (CNTs) and germanium nanowires (GeNWs) as well as the mechanical properties of the chain-like coreshell germanium nanowires coated with CNTs. The simulations at the atomic scale provide the effect of temperature, systems’ cross–sectional diameter, interfacial distance, applied tension loading on their binding degree, and deformation behaviors. The simulation results reveal that the spacing between CNT and nanowires as well as the interfaces formed between them directly affect the thermal stability and the degree of interfacial bonding of the systems. The coreshell GeNWs coated with CNTs present significantly excellent mechanical properties. The Lode-Nadai parameters and the atomic hydrostatic pressures on the atoms can be used to identify atoms’ bearing states in different regions and the stress-transfer paths during different stages including elasticity, plasticity, and fracture of the confined systems.

中文翻译：

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通过原子模拟研究涂有碳纳米管的链状核壳锗纳米线：对改善结合和机械性能的启示

经典力学形式主义中的原子模拟用于研究碳纳米管（CNT）和锗纳米线（GeNW）之间的界面结合以及涂有CNT的链状核壳锗纳米线的机械性能。原子尺度的模拟提供了温度、系统横截面直径、界面距离、施加的张力载荷对其结合程度和变形行为的影响。模拟结果表明，CNT和纳米线之间的间距以及它们之间形成的界面直接影响系统的热稳定性和界面结合程度。涂覆有 CNT 的核壳 GeNW 表现出非常优异的机械性能。 Lode-Nadai参数和原子上的原子静水压力可用于识别原子在不同区域的承载状态以及约束系统不同阶段（包括弹性、塑性和断裂）的应力传递路径。