Atomic Insights into Fracture Characteristics of Twisted Tri-Layer Graphene

Abstract

Graphene twistronics have recently gained significant attention due their superconductive behavior as a consequence of their tunable electronic properties. Although the electronic properties of twisted graphene have been extensively studied, the mechanical properties and integrity of twisted trilayer graphene (tTLG) under loading is still elusive. We investigated the fracture mechanics of tTLG with a twist angle of ±1.53° utilizing molecular dynamics simulation. This twist angle was chosen because it is known to exhibit highly superconductive behavior. The results indicate that tTLG does not preserve the excellent mechanical properties typically associated with graphene, with toughness and fracture strain values much lower in comparison. The Young’s modulus was an exception with values relatively close to pristine graphene, whereas the tensile strength was found to be roughly half of the intrinsic strength of graphene. The fracture toughness, fracture strain and strength converge as the crack length increases, reaching 0.26 J/m3, 0.0217 and 39.9 GPa at a crack length of 8 nm, respectively. The Griffth critical strain energy is 19.98 J/m2 and the critical stress intensity factor Kc is 4.47 MPa M1/2, in good agreement with that of monolayer graphene in the experiment. Our atomic insights might be helpful in the material design of twisted trilayer graphene-based electronics.

The Crack Angle of 60° Is the Most Vulnerable Crack Front in Graphene According to MD Simulations

“…This seems to imply that graphene is more resistant to fracturing as we approach a straight crack configuration as opposed to the triangle configuration when the load is applied along the crack length direction. In general, the various fracture properties examined in this study are comparable to other defect geometry (including cracks) -influenced properties [11,[56][57][58][59][60][61][62][63]. Upon the application of periodic boundary conditions to the defective graphene system, the self-image interaction of defects (with its periodic images), caused by the long range of the elastic field, is inevitable.…”

Mechanical Properties and Buckling of Kagome Graphene under Tension: A Molecular Dynamics Study

“…Material wrinkling is not unique to KG and has been observed in many 2D materials, including graphene [30][31][32][33][34][35][36][37]. In practice, 2D materials often wrinkle during synthesis or handling, and investigation into the alternate properties of wrinkled materials is not novel.…”