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