含裂纹石墨烯辐照修复研究

Repairing of the graphene with a crack by carbon ion irradiation

实际中生产出来的石墨烯不可避免的存在缺陷,缺陷对其优异的力学性能有着不可忽视的影响.利用分子动力学方法建立了C离子辐照含裂纹石墨烯的数值模型,先对含裂纹石墨烯进行辐照模拟,验证了辐照修复的可行性,分析了其修复原理,研究了辐照剂量和辐照能量对辐照效果的影响.通过拉伸模拟,将其力学性能与辐照前、完美石墨烯的进行比较,并对辐照后石墨烯在不同温度(0~1 000K)下进行了拉伸.结果表明:通过合理的控制辐照因素,可以用辐照手段实现对石墨烯裂纹的修复,从而提高其力学性能.辐照剂量和辐照能量影响着辐照效果.温度对辐照修复后石墨烯的力学性能也有较大的影响,随着温度的升高,其拉伸强度和拉伸极限应变近似线性降低.

There exist inevitable defects in the production of graphene,which can affect its excellent mechanical properties.The molecular dynamics model of graphene with a pre-crack irradiated by carbon neutral and the tensile model after irradiation are established.The simulation results show that the reparation by irradiation is feasible and the mechanism of reparation is analyzed.The influences of the dose and energy on the irradiation are investigated.After irradiation,the tensile properties are also investigated and compared with that of pristine graphene and graphene with the crack.The tensile properties of graphene after reparation are also studied at different temperatures(0~1 000 K).The simulation results showed that irradiation can be used to repair the crack in graphene and improve its mechanical properties.Both the dose and energy of irradiation have important influence on the reparation.And the temperature has a great influence on the mechanical properties of the irradiated grapheme.With the increase of temperature,the tensile strength and limit stain decrease linearly.