石墨烯热膨胀系数的尺寸效应研究

发布时间：2018-02-25 15:22

本文关键词： 石墨烯面热膨胀系数分子动力学　出处：《塑料工业》2017年02期 　论文类型：期刊论文

【摘要】：采用分子动力学模拟的方法,对单层石墨烯的面热膨胀系数进行了研究。结果发现,单层石墨烯的面热膨胀系数随温度的变化呈非线性变化,且在0~1 200 K的温度范围内是负值(热收缩)。重点研究了石墨烯的面热膨胀系数与模型尺寸和采样区域尺寸的关系,结果表明,1)当石墨烯模型尺寸小于10.0 nm×10.0 nm时,随着模型尺寸的增大石墨烯的面热膨胀系数绝对值变小,当模型尺寸大于或等于10.0 nm×10.0 nm时,随着模型尺寸的增大石墨烯的面热膨胀系数无明显变化,处在一定的分布带内;2)采样区域尺寸过小会导致石墨烯的面热膨胀系数结果不稳定,不易收敛,当采样区域大于一定尺寸后则可得到稳定的热膨胀系数,并且易收敛,为此提出了较为合理的采样区域尺寸。
[Abstract]:The surface thermal expansion coefficient of graphene monolayer is studied by molecular dynamics simulation. The results show that the surface thermal expansion coefficient of monolayer graphene varies with temperature. The results show that the surface thermal expansion coefficient of graphene is less than 10.0 nm 脳 10.0 nm when the surface thermal expansion coefficient of graphene is less than 10.0 nm 脳 10.0 nm. The surface thermal expansion coefficient of graphene decreases with the increase of model size. When the model size is greater than or equal to 10.0 nm 脳 10.0 nm, the surface thermal expansion coefficient of graphene does not change obviously with the increase of model size. If the size of the sampling area is too small, the surface thermal expansion coefficient of graphene will be unstable and difficult to converge. When the sampling area is larger than a certain size, the stable thermal expansion coefficient can be obtained, and it is easy to converge. For this reason, a more reasonable sampling area size is proposed.
【作者单位】：西南科技大学制造科学与工程学院;中蓝晨光化工研究设计院有限公司;
【基金】：国家自然科学基金(11572268) 西南科技大学研究生创新基金(15ycx126) 基于团队模式的研究生专业课程教学实践项目(14JGCX07)
【分类号】：TQ127.11

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