铝基复合材料中镍包覆碳纳米管的多尺度模拟研究
Nickel coated carbon nanotubes in aluminum matrix composites: A multiscale simulation study
摘要：
在这项工作中，我们使用密度泛函理论（DFT）计算基准经验电位镍和sp $^2$键合碳纳米粒子之间的相互作用。这些电位，然后使用，以调查如何镍修饰或涂覆碳纳米管（CNT）影响Al/CNT复合材料的力学性能。特别是，我们看看拉脱行为的原始以及镍装饰和镍涂层碳纳米管从铝矩阵。我们的研究结果表明，镍涂层可能会产生一个扩展的界面（界面），其中大量的能量是在CNT拔出过程中耗散，导致高拔出力。我们还表明，表面修饰的碳纳米管可以作为有效的纳米结晶剂，从而提供了一种新的增强机制，以前没有在文献中讨论。我们讨论了我们的研究结果，工程CNT-金属界面，如实现高强度的金属-CNT复合材料的有前途的方法。
英文摘要：
In this work we use density functional theory (DFT) calculations to benchmark empirical potentials for the interaction between nickel and sp$^2$ bonded carbon nanoparticles. These potentials are then used in order to investigate how Ni decorated or coated carbon nanotubes (CNT) affect the mechanical properties of Al/CNT composites. In particular we look at the pull-out behaviour of pristine as well as Ni-decorated and Ni-coated CNT from an Al matrix. Our result shows that Ni coating may produce an extended interface (interphase) where a significant amount of energy is dissipated during CNT pull-out, leading to a high pull-out force. We also demonstrate that surface decorated CNT may act as efficient nano-crystallization agents and thus provide a novel strengthening mechanism not previously discussed in the literature. We discuss our results in view of promising approaches for engineering CNT-metal interfaces such as to achieve high strength metal-CNT composite.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
