石墨烯层数对FeCoCrNiCu合金纳米摩擦学行为影响:分子动力学模拟

Effects of graphene layers on the nano-tribological performance of FeCoCrNiCu alloy: molecular dynamics simulations

  • 摘要: 石墨烯增强高熵合金基体可显著抑制微纳器械服役过程中的磨损损伤。然而,石墨烯/高熵合金体系在原子尺度的摩擦学机制尚未明晰。本研究通过分子动力学模拟,揭示了石墨烯层数对合金体系摩擦学性能的影响规律。结果表明:随石墨烯层数增加,合金摩擦系数与磨损原子数量同时降低,且表面塑性变形起始时间延迟,五层石墨烯使摩擦系数较纯高熵合金降低91.46%,磨损原子数量减少94.19%。值得注意的是,吸附石墨烯涂层引发大量位错形核与增殖,加剧亚表面损伤并促进了HCP相原子生成。其剪切应变分布表明,石墨烯涂层显著扩大表面剪切应变范围并实现应变均匀化,通过重构应力分布将剪切应变扩展至基体远场区域。

     

    Abstract: Graphene-reinforced high-entropy alloy matrices effectively mitigate wear-induced damage in micro/nano-devices during service. Nevertheless, the atomic-scale tribological mechanisms of graphene/high-entropy alloys systems remain incompletely understood. This study employs molecular dynamics simulations to investigate the influence of graphene layer number on the tribological performance. Key findings reveal that increasing graphene layers concurrently reduces the friction coefficient and wear atom count while delaying surface plastic deformation initiation. Specifically, five-layer graphene decreases the friction coefficient by 91.46% and reduces wear atoms by 94.19% compared to pure HEA. Furthermore, adsorbed graphene coatings trigger extensive dislocation nucleation and multiplication, intensifying subsurface damage and promoting HCP phase transformation. Shear strain analysis demonstrates that graphene coatings significantly expand surface strain distribution areas while homogenizing strain fields. This restructuring of stress distribution extends shear strain propagation into the substrate's far-field regions.

     

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