Abstract Carbon nanotube (CNT) reinforced composites recently have drawn considerable attention from researchers due to their enormous potential in the automotive and space industries. However, knowledge of the composite’s mechanical properties for different conditions is essential before its industrial application. In this study, the mechanical properties of CNT reinforced iron metal matrix composite (CNT-Fe MMC) is investigated by molecular dynamics (MD) simulation under uniaxial tension. Our investigation revealed that adding CNT into iron increases its tensile strength up to 58% and Young’s modulus up to 40%. The mixture rule’s accuracy to predict stress in the composite at the nanoscale is also studied. We developed a mathematical model to predict the pattern of change of the mechanical properties with the variation of CNT radius and validated this theoretical model with a series of MD simulations. We found that 2.5 A is the optimum radius of CNT for manufacturing composites having maximum strength and stiffness. The strengthening effect of matrix volume percentage for different fiber radius and under different temperatures was also investigated. MD analysis also revealed the initiation and propagation of fracture. This study provides novel insights that should be useful in the fabrication of CNT-Fe MMC for strength-based mechanical applications.

中文翻译：

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用于预测最佳纤维半径和各种参数对碳纳米管增强铁复合材料力学性能影响的分子动力学研究

摘要 碳纳米管（CNT）增强复合材料由于其在汽车和航天工业中的巨大潜力，最近引起了研究人员的广泛关注。然而，在工业应用之前，了解复合材料在不同条件下的机械性能是必不可少的。在这项研究中，通过分子动力学 (MD) 模拟在单轴拉伸下研究了碳纳米管增强铁金属基复合材料 (CNT-Fe MMC) 的机械性能。我们的研究表明，将 CNT 添加到铁中可将其抗拉强度提高 58%，杨氏模量提高 40%。还研究了混合规则在纳米尺度上预测复合材料应力的准确性。我们开发了一个数学模型来预测机械性能随 CNT 半径变化的变化模式，并通过一系列 MD 模拟验证了该理论模型。我们发现 2.5 A 是制造具有最大强度和刚度的复合材料的 CNT 的最佳半径。还研究了不同纤维半径和不同温度下基体体积百分比的强化效果。MD 分析还揭示了断裂的起始和扩展。这项研究提供了新的见解，应该有助于制造用于基于强度的机械应用的 CNT-Fe MMC。还研究了不同纤维半径和不同温度下基体体积百分比的强化效果。MD 分析还揭示了断裂的起始和扩展。这项研究提供了新的见解，应该有助于制造用于基于强度的机械应用的 CNT-Fe MMC。还研究了不同纤维半径和不同温度下基体体积百分比的强化效果。MD 分析还揭示了断裂的起始和扩展。这项研究提供了新的见解，应该有助于制造用于基于强度的机械应用的 CNT-Fe MMC。