基于分子动力学方法模拟硅功能化石墨烯纳米压痕过程  

Molecular Dynamics Simulation of Indentation with Diamond Nanoball on Silicon Functionalized Graphene

作　　者：惠治鑫 陆万顺[3] 柳小林 马旭[3] Hui Zhixin;Lu Wanshun;Liu Xiaolin;Ma Xu(School of Physics and Electronic Information Engineering, Ningxia Normal University, Guyuan 756000, China;Center of Nanostrncture and Functional Materials Engineering, Ningxia Normal University, Guyuan 756000, China;School of Mathematics and Computer Science,Ningxia Normal University,Guyuan 756000, China)

机构地区：[1]宁夏师范学院物理与电子信息工程学院,固原756000 [2]宁夏师范学院纳米结构与功能材料工程中心,固原756000 [3]宁夏师范学院数学与计算机科学学院,固原756000

出　　处：《真空科学与技术学报》2018年第5期419-426,共8页Chinese Journal of Vacuum Science and Technology

基　　金：宁夏自然科学基金项目(NZ17255);宁夏高等学校科学研究项目(NGY2016194;NGY2017182);"十三五"宁夏高校教学名师基金项目(nxgxjxms20174202019)

摘　　要：基于分子动力学方法,采用Tersoff势函数与Lennard-Jones势函数,结合速度形式的Verlet算法,首先对单层石墨烯薄膜的分子动力学模型进行了纳米压痕力学过程的模拟.通过模拟得到单层石墨烯薄膜的荷载-位移曲线,并对其进行最小二乘法拟合,得到了单层石墨烯薄膜的弹性模量和强度,通过和已有研究结论进行对比,验证了模型的有效性.最后建立了由双层石墨烯薄膜构成的硅功能化石墨烯分子动力学模型,进行了纳米压痕力学过程的模拟.采用同样的计算方法和过程,得到了硅碳比(硅原子数与碳原子数之比)为0.65%的双层硅功能化石墨烯材料的弹性模量和强度分别为0.98 TPa和247.33 GPa.The indentation with a diamond nanoball on a silicon-functionalized monolayer graphene was mathemati- cally modeled ,theoretically analyzed in molecular dynamics, and numerically simulated with LAMMPS software and with Tersoff Lennard-Jones potentials based on the velocity calculation in Verlettime stepping algorithm. The elasticity modulus and the strength of the silicon functionalized monolayer graphene were calculated by least squares fitting of the simulated typical force displacement curve. The simulated results with the newly-developed molecular dynamics model were in good agreement with those reported in literature. In addition,the molecular dynamics model of a silicon functionalized bilayer graphene in nano-indentation was proposed;the elasticity modulus and strength of the bilayer with an atomic Si/C of 0. 65% were 0. 98 TPa and 247. 33 GPa,respectively ,via the same molecular dynamics simulation.

关 键 词：分子动力学 硅功能化石墨烯 纳米压痕 势函数 硅碳比 

分 类 号：O347[理学—固体力学]