Mechanical behaviour of graphdiyne film: experimental and molecular dynamics simulation

¹ Key Laboratory of Mechanics in Fluid Solid Coupling Systems, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China.
² School of Engineering Science, University of Chinese Academy of Sciences, Beijing 100049, China.
³ School of Engineerin, Sun Yat-Sen University, Guangzhou 510275, China.

^* Corresponding author : wuxianqian@imech.ac.cn

Published online: 7 September 2018

Abstract

AFM experiments and molecular dynamics simulation of rectangular graphdiyne films are performed in this paper. The force-deflection curves are obtained, and the elastic modulus is calculated as 218.5 GPa and 482.615 GPa, respectively. The simulated maximum stress and pre-tension of graphdiyne film are 33.088 GPa and 0.551 GPa, respectively. It is observed that the graphdiyne film fractured in the central point once the indentation depth over the critical depth. Also, the obviously elastic behaviour has found during the loading-unloading-reloading process. The deformation mechanisms and fractured behaviour of the graphdiyne film are discussed in detail during the loading process. Moreover, the effects of various factors including loading speed and indenter radii of the graphdiyne film by the MD simulation are discussed.