三维石墨烯弹性能的标度律
Scaling Laws Governing the Elastic Properties of 3D-Graphenes
AI总结：
本研究通过分子动力学模拟和理论分析，揭示了三维石墨烯弹性常数随孔尺寸的标度律，并阐明了高阶项来源及手性影响，为石墨烯基材料研究提供基础。
摘要：
在本研究中，我们利用基于混合神经网络势的分子动力学模拟和理论分析，全面研究了三维蜂窝状石墨烯（3D-石墨烯）弹性能的标度律。我们给出了弹性常数作为蜂窝孔尺寸（以石墨烯壁长$L$表示）的函数。在大$L$极限下，所有五个独立的弹性常数均与$L^{-1}$成正比。相应的系数是二维石墨烯弹性常数的组合。对于有限的$L$值，出现了包括$L^{-2}$和$L^{-3}$的高阶项。这些项有三个来源：3D-石墨烯连接线附近的扭曲区域、石墨烯板之间立体角的变化以及石墨烯板的弯曲变形。重要的是，随着$L$的减小，手性变得至关重要，因为扶手椅型和锯齿型3D-石墨烯的连接线结构不同。我们的发现为石墨烯基超结构的弹性能提供了见解，并可用于石墨烯基材料的进一步研究。
英文摘要：
In this study, we have comprehensively investigated the scaling law for elastic properties of three-dimensional honeycomb-like graphenes (3D-graphenes) using hybrid neural network potential based molecular dynamics simulations and theoretical analyses. The elastic constants as functions of honeycomb hole size, denoted by the graphene wall length $L$, were provided. All five independent elastic constants in the large $L$ limit are proportional to $L^{-1}$. The associated coefficients are combinations of two-dimensional graphene's elastic constants. High-order terms including $L^{-2}$ and $L^{-3}$ emerge for finite $L$ values. They have three origins, the distorted areas close to the joint lines of 3D-graphenes, the variation of solid angles between graphene plates, and the bending distortion of graphene plates. Significantly, the chirality becomes essential with the decreasing of $L$, because the joint line structures are different between the armchair and zigzag type 3D-graphenes. Our findings provide insights into the elastic properties of graphene-based superstructures and can be used for further studies on graphene-based materials.
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