Ni/SiC纳米复合材料的力学性能和变形行为的分子动力学模拟

Investigating the mechanical properties and deformation behavior of Ni/SiC nanocomposites using molecular dynamics simulations

  • 摘要: Ni/SiC陶瓷金属基纳米复合材料具有出色的力学性能和抗辐照性能,使其成为熔盐反应堆结构材料的优选之一。本研究采用分子动力学模拟方法,研究了单轴拉伸速率和SiC体积分数对Ni/SiC纳米复合材料的拉伸力学性能的影响,并通过观察Ni/SiC纳米复合材料在单轴拉伸过程中的结构演变,揭示了该复合材料的变形机理。研究结果显示,Ni/SiC复合材料的杨氏模量与拉伸速率之间呈现半对数关系,该材料的屈服强度与拉伸速率相关,当拉伸速率小于1×109/s时,屈服强度基本保持不变,当拉伸速率超过此阈值时,屈服强度随拉伸速率增加而增大。此外,SiC体积分数对Ni/SiC复合纳米材料的拉伸力学性能也有重要影响,SiC体积分数的临界值(临界体积分数)计算结果为0.299±0.04。当SiC体积分数低于临界值时,Ni/SiC纳米复合材料的单轴拉伸性能主要由基体Ni的性质决定,且不存在应变硬化现象,其拉伸性能机理归因于Ni-Ni界面大量位错的释放而表现出优异的塑性性能。相反,当SiC体积分数超过临界值时,Ni/SiC纳米复合材料的力学行为主要受SiC影响。随着SiC体积分数的增加,应变硬化和脆性变得更加显著。最初的裂纹形成于Ni-Ni界面,并随着应变增加而扩展。Ni-Ni界面的滑移和SiC晶粒的旋转被确定为体系塑性变形的主要原因。这些发现有助于更好地理解Ni/SiC复合材料的力学性能及其潜在应用,对于熔盐反应堆结构材料的选用具有指导意义。

     

    Abstract: Ni/SiC ceramic metal-based nanocomposites exhibits outstanding mechanical properties and radiation resistance, making it a promising candidate for essential structural materials in molten salt reactors. This study utilized molecular dynamics simulation to investigate the influence of uniaxial tensile rate and volume fraction (VF) of SiC on the tensile mechanical properties of Ni/SiC nanocomposites, as well as to reveal the deformation mechanism during uniaxial tensile. The results demonstrate a semi-logarithmic relationship between the Young’s modulus and strain rate of Ni/SiC composites, with the yield strength being correlated to the tensile rate. When the tensile rate was less than 1×109/s, the yield strength remained essentially unchanged. However, when the tensile rate exceeded this threshold, the yield strength increased with the increase in tensile rate. Additionally, the VF of SiC significantly influenced the tensile mechanical properties of Ni/SiC nanocomposites, with critical volume fraction (CVF) of SiC calculated to be 0.299±0.04. When VF of SiC was below the CVF, the uniaxial tensile properties of Ni/SiC nanocomposites were mainly determined by the properties of the Ni matrix, and strain hardening was not observed. The deformation mechanism was attributed to the release a large number of dislocations at the Ni-Ni interface, demonstrating excellent plasticity. Conversely, when the VF of SiC exceeds the critical value, the mechanical behavior of Ni/SiC nanocomposites was primarily affected by SiC, leading to increased strain hardening and brittleness. The initial cracks formed at the Ni-Ni interface and propagated with increasing strain, with the slip of the Ni-Ni interface and the rotation of SiC grains are identified as the main reasons for the plastic deformation of Ni/SiC. These findings contribute to a better understanding of the mechanical properties of Ni/SiC composites and their potential applications, offering valuable guidance for the selection of structural materials for molten salt reactors.

     

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