西安建筑科技大学学报(自然科学版)

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(0～1 000 K)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.

引言
1 数值模拟方法
2 结果与分析
3 结论

图1 含裂纹石墨烯模型示意图<br/>Fig.1 Sketch map of graphene with a crack

图1 含裂纹石墨烯模型示意图
Fig.1 Sketch map of graphene with a crack

图2 C离子入射示意图<br/>Fig.2 Sketch map of Carbon ions irradiating graphene

图2 C离子入射示意图
Fig.2 Sketch map of Carbon ions irradiating graphene

图3 含裂纹石墨烯拉伸示意图<br/>Fig.3 Tensile model of graphene with a crack

图3 含裂纹石墨烯拉伸示意图
Fig.3 Tensile model of graphene with a crack

图4 辐照修复过程<br/>Fig.4 Irradiation repair process

图4 辐照修复过程
Fig.4 Irradiation repair process

图5 完美、辐照前后石墨烯的拉伸应力-应变曲线<br/>Fig.5 Three cases of stress-strain curves of graphene

图5 完美、辐照前后石墨烯的拉伸应力-应变曲线
Fig.5 Three cases of stress-strain curves of graphene

图6 辐照修复后石墨烯在不同温度下的拉伸应力-应变曲线<br/>Fig.6 Stress-strain curve of irradiated graphene at various temperatures

图6 辐照修复后石墨烯在不同温度下的拉伸应力-应变曲线
Fig.6 Stress-strain curve of irradiated graphene at various temperatures

图7 辐照修复石墨烯拉伸强度和拉伸极限应变随温度变化趋势图<br/>Fig.7 Tensile strength and limit tensile strain of irradiated graphene vs. temperature

图7 辐照修复石墨烯拉伸强度和拉伸极限应变随温度变化趋势图
Fig.7 Tensile strength and limit tensile strain of irradiated graphene vs. temperature

图8 不同剂量C离子辐照后的拉伸应力-应变曲线(辐照能量:4 eV)<br/>Fig.8 Stress-strain curve of graphene irradiated by Carbon ions with different doses(incident energy:4 eV)

图8 不同剂量C离子辐照后的拉伸应力-应变曲线(辐照能量:4 eV)
Fig.8 Stress-strain curve of graphene irradiated by Carbon ions with different doses(incident energy:4 eV)

图9 不同剂量C离子辐照后,石墨烯力学性能的变化(辐照能量:4 eV)<br/>Fig.9 Mechanical properties of graphene irradiated by Carbon ions with different doses(incident energy:4 eV)

图9 不同剂量C离子辐照后,石墨烯力学性能的变化(辐照能量:4 eV)
Fig.9 Mechanical properties of graphene irradiated by Carbon ions with different doses(incident energy:4 eV)

图10 不同能量C离子辐照后的拉伸应力-应变曲线(辐照剂量:2.50×1015 /cm2)<br/>Fig.10 Stress-strain curve of graphene irradiated by Carbon ions with different energies(incident dose:2.50×1015 /cm2)

图10 不同能量C离子辐照后的拉伸应力-应变曲线(辐照剂量:2.50×1015 /cm2)
Fig.10 Stress-strain curve of graphene irradiated by Carbon ions with different energies(incident dose:2.50×1015 /cm2)

图11 不同能量C离子辐照后的拉伸应力-应变曲线(辐照剂量:3.75×1015 /cm2)<br/>Fig.11 Stress-strain curve of graphene irradiated by Carbon ions with different energies(incident dose:3.75×1015/cm2)

图11 不同能量C离子辐照后的拉伸应力-应变曲线(辐照剂量:3.75×1015 /cm2)
Fig.11 Stress-strain curve of graphene irradiated by Carbon ions with different energies(incident dose:3.75×1015/cm2)

图12 石墨烯样品被不同能量C离子辐照后,其力学性能的变化<br/>Fig.12 Mechanical property of graphene irradiated by Carbon ions with different energies

图12 石墨烯样品被不同能量C离子辐照后,其力学性能的变化
Fig.12 Mechanical property of graphene irradiated by Carbon ions with different energies

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备注

引言

1 数值模拟方法

2 结果与分析

3 结论

期刊信息