Abstract In this study, molecular dynamics (MD) simulation has been implemented to explore the main parameters affecting the reinforcing role of graphene in ceramic-based composites. Due to the importance of silicon carbide in industrial applications, this ceramic has been considered as the matrix material. Uniaxial tensile test is employed to analyze the mechanical behavior of this type of nanocomposites. Accordingly, the stress-strain curve can be achieved for each sample from which different mechanical properties including Young's modulus, ultimate tensile strength, failure strain, and fracture toughness can be achieved. This is followed by investigation of the reinforcing role of graphene at different temperatures. In the present work, single layer graphene sheet (SLGS) and its double layer counterpart has been utilized as the reinforcing agent at two different volume fractions (VFs) of 3% and 5%. Results show that increasing the VF of SLGS up to 5%, causes an enhancement in the Young modulus by 31.7%. Additionally, it is found that increasing the number of graphene layers has a detrimental effect on the mechanical behavior of mentioned nanocomposite samples. This is attributed to the interlayer sliding occurred between graphene layers due to the weak van der Waals interactions operating between them. Finally, the dominant mechanism of the fracture toughness of these nanocomposites is systematically studied through various case studies.

中文翻译：

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基于 MD 的 SiC/石墨烯纳米复合材料设计，以实现更好的机械性能

摘要 在本研究中，已实施分子动力学 (MD) 模拟来探索影响石墨烯在陶瓷基复合材料中的增强作用的主要参数。由于碳化硅在工业应用中的重要性，这种陶瓷被认为是基体材料。采用单轴拉伸试验来分析此类纳米复合材料的力学行为。因此，可以为每个样品获得应力-应变曲线，从中可以获得不同的机械性能，包括杨氏模量、极限拉伸强度、破坏应变和断裂韧性。随后研究了石墨烯在不同温度下的增强作用。在目前的工作中，单层石墨烯片 (SLGS) 及其双层对应物已被用作增强剂，两种不同的体积分数 (VF) 分别为 3% 和 5%。结果表明，将 SLGS 的 VF 增加至 5%，会导致杨氏模量增加 31.7%。此外，发现增加石墨烯层的数量对提到的纳米复合材料样品的机械性能有不利影响。这归因于石墨烯层之间由于范德华相互作用较弱而在石墨烯层之间发生层间滑动。最后，通过各种案例研究系统地研究了这些纳米复合材料断裂韧性的主要机制。导致杨氏模量增加 31.7%。此外，发现增加石墨烯层的数量对提到的纳米复合材料样品的机械性能有不利影响。这归因于石墨烯层之间由于范德华相互作用较弱而在石墨烯层之间发生层间滑动。最后，通过各种案例研究系统地研究了这些纳米复合材料断裂韧性的主要机制。导致杨氏模量增加 31.7%。此外，发现增加石墨烯层的数量对提到的纳米复合材料样品的机械性能有不利影响。这归因于石墨烯层之间由于范德华相互作用较弱而在石墨烯层之间发生层间滑动。最后，通过各种案例研究系统地研究了这些纳米复合材料断裂韧性的主要机制。