Intrinsic wrinkles (stably existing with or without external stresses applied) with a height ranging from several to tens of nanometers are commonly observed in graphene synthesized on non-ideally flat substrates using chemical vapor deposition techniques. However, such stable intrinsic wrinkles have not been successfully implemented in atomistic modeling, especially in terms of the wrinkle height, defective features, and their effects on the mechanical properties of the material. Here, we propose a “crack-and-patch” modeling approach to resemble the wrinkle formation procedure during the graphene growth on a non-ideal substrate. Wrinkles obtained through this method are stable and have features that agree with the experimental observations. Finally, we carry out the mechanical tests on the wrinkled graphene to examine their mechanical properties, such as effective elastic modulus and strength. The results suggest that wrinkles play a critical role in the mechanical degradation of graphene, because of the complex stress concentration near the ends of the wrinkle.

中文翻译：

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模拟石墨烯中的固有皱纹及其对机械性能的影响

在使用化学气相沉积技术在非理想平坦基板上合成的石墨烯中，通常会观察到高度范围从几纳米到几十纳米的固有皱纹（在施加或不施加外部应力的情况下稳定存在）。然而，这种稳定的固有皱纹尚未在原子建模中成功实现，尤其是在皱纹高度、缺陷特征及其对材料机械性能的影响方面。在这里，我们提出了一种“裂纹和补丁”建模方法，以类似于在非理想基板上石墨烯生长过程中的皱纹形成过程。通过这种方法获得的皱纹是稳定的，并且具有与实验观察一致的特征。最后，我们对起皱的石墨烯进行机械测试以检查其机械性能，如有效弹性模量和强度。结果表明，由于皱纹末端附近的复杂应力集中，皱纹在石墨烯的机械降解中起着关键作用。