Propriedades mecânicas de monocamadas híbridas de grafeno e grafino

Abstract

The search for two-dimensional materials with adjustable properties has motivated the creation of hybrid solids, formed by combining two or more types of materials, and in this work a hybrid monolayer with adjustable mechanical properties was proposed. Molecular dynamics simulations were used to investigate the mechanical properties of graphene and alpha graphyne hybrid structures. We also investigated the effect of introducing defects on the mechanical properties of the hybrid structures. The simulations used the AIREBO reactive potential, using the implementation available in the LAMMPS molecular dynamics package. The results obtained showed that the mechanical properties of these hybrid structures depend strongly on their composition and the direction in which the deformation is applied. The values obtained for the Young's modulus of the structures considered ranged from 172 GPa to 590 GPa and the tensile strength ranged from 38,4 GPa to 56,5 GPa. We also observed that the hybrid material can be more brittle or more ductile, depending on the fraction of alpha graphyne in its composition. The mechanical properties obtained also showed a high degree of anisotropy.