Atomistic computational modeling of temperature effects in fracture toughness and degradation of penta-graphene monolayer

The novel carbon allotrope with particular and unique 2D arrangement of carbon atoms similar to a Cairo pentagonal tiling, with interplay of sp(3) and sp(2) hybridized carbon atoms is called of Penta-graphene (PG). Previous theoretical investigations have shown that PG monolayer is mechanically and thermodynamically stable, possessing also a large band gap of 3.25eV. This new carbon allotrope with unique carbon atom arrangement in a network (non-coplanar pentagons) is the focus of the theoretical investigations in this work. Using the non-equilibrium molecular dynamics simulations with reactive modern force field ReaxFF, we performed computational modeling of the nanostructural, dynamics e mechanical properties of penta-graphene monolayer under high temperature conditions. We obtained in our results the effect of the temperature in mechanical properties of penta-graphene monolayer up to 2000K, where our results show that strain rate was strong effect on the mechanical properties with reduction of the 67%, reduction in the Ultimate Tensile Streght (UTS) 35.88-11.83GPa.nm and Young's Modulus (Y-Mod) of the 227.15-154.76GPa.nm. In this work we also calculated the reactive degradation of monolayer of penta-graphene at temperatures changes of 10K up to 2000K. Thus, our averages show that penta-graphene monolayer loss atomic configurations with temperature effect up to 600K, where the monolayer show nanostructural transition with several islands of graphene, large regions of porosity, small 1D carbon chains, and also negative curved layer.

Automated summary

Penta-graphene is a novel carbon allotrope with a unique carbon atom arrangement, and research shows that it undergoes structural transition and loses atomic configurations at high temperatures.