Nickel coated carbon nanotubes in aluminum matrix composites: a multiscale simulation study
Nickel coated carbon nanotubes in aluminum matrix composites: a multiscale simulation study
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DOI：
10.1140/epjb/e2019-100243-6
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发表时间：
2019-07
期刊：
影响因子：
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通讯作者：
S. Nasiri;Kai Wang;Mingjun Yang;Qianqian Li;M. Zaiser
中科院分区：
文献类型：
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作者：
S. Nasiri;Kai Wang;Mingjun Yang;Qianqian Li;M. Zaiser
在这项工作中，我们使用密度泛函理论（DFT）计算基准经验势的镍和sp2键合的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”），其中大量的能量被耗散在CNT拉出，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，鉴于工程CNT-金属界面的有前途的方法，如实现高强度的金属-CNT复合材料。
AbstractIn this work we use density functional theory (DFT) calculations to benchmark empirical potentials for the interaction between nickel andsp2bonded 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 composites.Graphical abstract