Molecular dynamics simulations of the buckling of graphyne and its family

Molecular dynamics simulations are employed to study the instability characteristics of graphyne and its family under compressive loads. The effects of nanosheet side length and aspect ratio on the critical compressive force and critical strain are investigated. It is shown that increasing aspect ratio leads to decreasing the critical compressive force. Besides, the effect of atomic structure on the compressive behavior of nanosheets is explored. It is observed that the zigzag graphynes have larger buckling forces than the armchair graphynes with same geometries. Finally, the buckling behavior of different nanosheets from the graphyne family is studied. It is represented that the nanosheets with more acetylene links have smaller critical compressive forces.