This paper compares simple interatomic potentials for carbon nanostructures with hexagonal lattice, by investigating the in-plane and the out-of-plane tensile behaviour of single-layer graphene sheets. Attention is given both to potentials already considered in the literature and to a new one, which we call the damped DREIDING potential, in which damping functions are added to the DREIDING potential. For each potential, a calibration of its parameters and a focus on its performance are carried out in the in-plane context, by comparison with ab initio results of the rigidities and of the tensile limit properties, under periodic conditions. In addition, the damped DREIDING potential is used to perform in-plane tensile tests on both pristine and perforated single-layer graphene sheets of finite size. In the out-of-plane context, the calibration from ab initio results is only possible with reference to the rigidity. For the damped DREIDING potential, a sensitivity analysis, applied to a nanoindentation problem, on a pristine single-layer graphene sheet of finite size is provided. In doing so, a narrow range of value of the force needed to remove an atom from a sheet is given.

中文翻译：

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单层石墨烯片的面内和面外拉伸行为：一种新的原子间势

本文通过研究单层石墨烯片的面内和面外拉伸行为，比较了具有六边形晶格的碳纳米结构的简单原子间电位。既关注文献中已经考虑过的势，也关注一种新的势，我们称之为阻尼 DREIDING 势，其中阻尼函数被添加到 DREIDING 势中。对于每个电位，通过与周期性条件下刚度和拉伸极限特性的从头算结果进行比较，在面内环境中对其参数进行校准并重点关注其性能。此外，阻尼 DREIDING 电位用于对有限尺寸的原始和穿孔单层石墨烯片进行面内拉伸测试。在平面外的情况下，从 ab initio 结果校准只能参考刚性。对于阻尼 DREIDING 电位，提供了适用于纳米压痕问题的灵敏度分析，该分析适用于有限尺寸的原始单层石墨烯片。在这样做时，给出了从片材上移除原子所需的力的一个窄范围值。