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A structural insight into mechanical strength of graphene-like carbon and carbon nitride networks

机译：石墨烯碳和氮化碳网络机械强度的结构洞察

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摘要

Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship between its structure and strength. In the present study, we investigate the mechanical properties of eight different carbon-based 2D nanomaterials by performing extensive density functional theory calculations. The considered structures were just recently either experimentally synthesized or theoretically predicted. The corresponding stress-strain curves and elastic moduli are reported. They can be useful in training force field parameters for large scale simulations. A comparative analysis of these results revealed a direct relationship between atomic density per area and elastic modulus. Furthermore, for the networks that have an armchair and a zigzag orientation, we observed that they were more stretchable in the zigzag direction than the armchair direction. A critical analysis of the angular distributions and radial distribution functions suggested that it could be due to the higher ability of the networks to suppress the elongations of the bonds in the zigzag direction by deforming the bond angles. The structural interpretations provided in this work not only improve the general understanding of a 2D material's strength but also enables us to rationally design them for higher qualities.
机译：石墨烯是有史以来最强大的材料之一，在过去十年中引发了许多2D材料的探索。然而，成功合成稳定的纳米材料需要初始了解其结构和强度之间的关系。在本研究中，我们通过进行广泛的密度泛函理论计算来研究八种不同碳基2D纳米材料的机械性能。认为，近期的结构恰好是通过实验综合或理论上预测的。报道了相应的应力 - 应变曲线和弹性模量。它们对于大规模模拟的培训力场参数非常有用。对这些结果的比较分析揭示了每个区域和弹性模量的原子密度之间的直接关系。此外，对于具有扶手椅和Z字形取向的网络，我们观察到它们在曲线方向上比扶手椅更伸展。对角分布和径向分布函数的临界分析表明，由于网络通过使键合角变形来抑制Zigzag方向上的键伸长的较高的能力是由于较高。在这项工作中提供的结构解释不仅改善了对2D材料实力的一般性理解，而且还使我们能够为更高的品质合理地设计它们。

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