石墨烯单轴拉伸的分子动力学模拟

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最新推荐文章于 2025-05-09 16:30:00 发布

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本文链接：https://blog.csdn.net/weixin_58187233/article/details/145460321

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MolecularDynamicsSimulationofUniaxialTensionofGraphene

摘要

利用分子动力学方法，模拟石墨烯的微观结构和性能，并采用单轴拉伸模拟方法研究石墨烯的拉伸性能。本文建立了石墨烯的单轴拉伸模型，使用LAMMPS软件对其拉伸力学行为进行了模拟，使用OVITO软件对模拟数据进行了可视化，并且得到了拉伸过程中的应力-应变曲线。结果表明，随着石墨烯应变的增加，其应力逐渐增大，当应变值增大到0.15，石墨烯发生断裂。

关键词：分子动力学模拟；石墨烯；单轴拉伸

ABSTRACT

The microstructure and properties of Graphene were simulated by molecular dynamics, and the tensile properties of Graphene were studied by uniaxial tensile simulation. In this paper, a uniaxial tensile model of Graphene was established, and its tensile mechanical behavior was simulated by LAMMPS software. The simulation data were visualized by OVITO software, and the Stress–strain curve during the tensile process was obtained. The results show that the stress of Graphene increases with the increase of strain, and when the strain value increases to 0.15, Graphene breaks.

Keywords: molecular dynamics simulation；Graphene； uniaxial tension

2.2.3 石墨烯单轴拉伸运动切片... 10

2.2.4 应力-应变曲线... 11

第3章结论... 12

参考文献... 13