National Key Laboratory of Science and Technology on Advanced Composites in Special Environments, Harbin Institute of Technology, Harbin 150080, China.
Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150001, China.
Phys Chem Chem Phys. 2023 Feb 1;25(5):3681-3694. doi: 10.1039/d2cp05067f.
Understanding the propagation of dynamic wrinkles in polycrystalline graphene with grain boundaries (GBs) is critical to the practical application of graphene-based nanodevices. Although wrinkle propagation behavior in pristine graphene (PG) and some defect-containing graphene samples have been investigated, there are no studies on the dynamic behavior of graphene with tilt GBs. Here, nine tilt GBs are constructed in graphene, and molecular dynamics (MD) simulations are performed to investigate anomalous wrinkle propagation. The MD simulation results show that a larger misorientation angle first enhances the shielding effect of tilt GBs on wrinkle propagation before it weakens. The maximum Δ root mean square (RMS) shows that a greater misorientation angle first increases the maximum RMS of the GB region (R) before it then decreases, while the maximum RMS of R exhibits the opposite trend. Moreover, approximately 96% of the C kinetic energy is converted into kinetic and potential energies in graphene, and the potential energy in graphene presents two evolution modes. Phase diagrams are plotted to study the effect of the distance and rotation angle on the wrinkle propagation and sensitivity of the maximum RMS value to . It is expected that our results can provide a fundamental understanding of defect engineering and guidelines to design protectors, energy absorbers, and defect detectors in nanodevices.
理解具有晶界（GBs）的多晶石墨烯中动态褶皱的传播对于基于石墨烯的纳米器件的实际应用至关重要。尽管已经研究了原始石墨烯（PG）和一些含缺陷石墨烯样品中的褶皱传播行为，但对于具有倾斜 GBs 的石墨烯的动态行为还没有研究。在这里，在石墨烯中构建了九个倾斜 GB，并进行了分子动力学（MD）模拟以研究异常褶皱传播。MD 模拟结果表明，较大的取向角 首先增强了倾斜 GBs 对褶皱传播的屏蔽作用，然后才减弱。最大 Δ 均方根（RMS）表明，较大的取向角 首先增加了 GB 区域（R）的最大 RMS，然后才减小，而 R 的最大 RMS 则呈现相反的趋势。此外，大约 96%的 C 动能在石墨烯中转化为动能和位能，而石墨烯中的位能呈现出两种演化模式。绘制相图以研究距离 和旋转角 对褶皱传播的影响，以及最大 RMS 值对 的敏感性。预计我们的结果可以为缺陷工程提供基本的理解，并为纳米器件中的保护器、能量吸收器和缺陷探测器的设计提供指导。
