硅碳比和空位缺陷率对硅掺杂石墨烯弛豫性能影响的分子动力学模拟  

Molecular dynamics simulations of the influence of Si/C ratio and vacancy defect ratio on the relaxation properties of silicon-doped graphene

作　　者：惠治鑫 HUI Zhixin(School of Physics and Electronic Information Engineering,Ningxia Normal University,Guyuan Ningxia 756099;Center of Nanostructure and Functional Materials Engineering,Ningxia Normal University,Guyuan Ningxia 756099)

机构地区：[1]宁夏师范学院物理与电子信息工程学院,宁夏固原756099 [2]宁夏师范学院纳米结构与功能材料工程中心,宁夏固原756099

出　　处：《宁夏师范学院学报》2023年第7期24-31,共8页Journal of Ningxia Normal University

基　　金：宁夏自然科学基金(2021AAC03241);固原市科技计划项目(2020GYKYF006).

摘　　要：建立了不同硅碳比和不同空位缺陷率的多层硅掺杂石墨烯纳米材料的分子动力学模型,研究了各自的弛豫性能,通过模拟发现所有模型都有着明显的褶皱现象.通过对空位缺陷率为2%,硅碳比分别为0%、1.43%、2.87%、4.3%和5.74%的模型弛豫性能的模拟,发现硅原子数目对模型表面褶皱和波峰的影响较大,且随着硅原子数目的增多而更加明显.通过对硅碳比为1.435%的三层硅掺杂石墨烯模型的弛豫性能模拟,发现当空位缺陷率分别为0%、1%、2%、3%、4%和5%时,空位缺陷率越大,模型系统势能越高,体积越大.结果表明硅碳比和空位缺陷率对系统的温度和平均应力等其他弛豫性能影响较小,可以忽略.A molecular dynamics model of multi-layer silicon doped graphene nanomaterials with different silicon carbon ratios and different vacancy defect rates was established,and their relaxation properties were studied.Through simulation,it was found that all models exhibited obvious wrinkling phenomena.By simulating the relaxation performance of models with vacancy defect rates of 2%and silicon carbon ratios of 0%、1.43%、2.87%、4.3%and 5.74%,it was found that the number of silicon atoms has a significant impact on the surface wrinkles and peaks of the model,and it becomes more pronounced as the number of silicon atoms increases.By simulating the relaxation performance of a three-layer silicon doped graphene model with Si/C ratio of 1.435%,it was found that the system potential energy decrease and the volume increase with increasing vacancy defect when the vacancy defect rates were 0%、1%、2%、3%、4%and 5%.The results also indicate that the Si/C ratio and vacancy defect rate have a relatively small impact on the temperature and average stress of the system and other relaxation properties,which can be ignored.

关 键 词：硅掺杂石墨烯 分子动力学 弛豫 势函数 

分 类 号：O347[理学—固体力学]