Guo Jian-Gang, Zhou Li-Jun, Kang Yi-Lan
Tianjin Key Laboratory of Modern Engineering Mechanics, School of Mechanical Engineering, Tianjin University, Tianjin 300072, China.
J Nanosci Nanotechnol. 2012 Apr;12(4):3159-64. doi: 10.1166/jnn.2012.5820.
An analytical approach is presented to predict the elastic properties of a monolayer graphene nanosheet based on interatomic potential energy and continuum mechanics. The elastic extension and torsional springs are utilized to simulate the stretching and angle variation of carbon-carbon bond, respectively. The constitutive equation of the graphene nanosheet is derived by using the strain energy density, and the analytical formulations for nonzero elastic constants are obtained. The in-plane elastic properties of the monolayer graphene nanosheet are proved to be anisotropic. In addition, Young's moduli, Poisson's ratios and shear modulus of the monolayer graphene nanosheet are calculated according to the force constants derived from Morse potential and AMBER force field, respectively, and they were proved to be chirality-dependent. The comparison with experimental results shows a very agreement.
提出了一种基于原子间势能和连续介质力学来预测单层石墨烯纳米片弹性性能的分析方法。弹性拉伸弹簧和扭转弹簧分别用于模拟碳 - 碳键的拉伸和角度变化。通过使用应变能密度推导了石墨烯纳米片的本构方程，并得到了非零弹性常数的解析表达式。证明了单层石墨烯纳米片的面内弹性性能是各向异性的。此外，分别根据从莫尔斯势和AMBER力场导出的力常数计算了单层石墨烯纳米片的杨氏模量、泊松比和剪切模量，并且证明它们与手性有关。与实验结果的比较显示出很好的一致性。
