Effect of grain boundary on the buckling of graphene nanoribbons

TL;DR

This study investigates how grain boundaries affect the buckling behavior of graphene nanoribbons through atomistic simulations, revealing that grain boundary angle and boundary conditions significantly influence buckling strains and deformation shapes.

Contribution

It provides new insights into the impact of grain boundary angles and boundary conditions on the buckling properties of graphene nanoribbons.

Findings

Small angle grain boundaries increase buckling strains.

Large angle grain boundaries reduce buckling strains.

Deformation shapes depend on boundary conditions and grain boundary presence.

Abstract

The buckling of graphene nano-ribbons containing a grain boundary is studied using atomistic simulations where free and supported boundary conditions are invoked. We found that when graphene contains a small angle grain boundary the buckling strains are larger when the ribbons with free (supported) boundary condition are subjected to compressive tension parallel (perpendicular) to the grain boundary. The shape of the deformations of the buckled graphene nanoribbons depends on the boundary conditions and the presence of the grain boundary and the direction of applied in-plane compressive tension. Large angle grain boundary results in smaller buckling strains as compared to perfect graphene or to a small angle grain boundary.