石墨烯杨氏模量及其温度效应的分子动力学研究

In this paper, the mechanical property of graphene is investigated by using self-written molecular dynamics program with Lennard-Jones and Tersoff-Brenner potential functions, respectively. The main content of the present study includes the relaxation behaviors, Young's modulus and its temperature effect of graphene. The results obtained from the above two different potentials have also been compared and analyzed. It is shown that the single-layer graphene in thermal equilibrium is not perfectly smooth. The calculated Young's modulus of graphene increases from 0.783 to 0.908 TPa as temperature increases in the region of 100-500 K,which agrees well with recent experimental and theoretical results.