Quantum mechanics study of the mechanism of deformation and fracture of graphene

Graphene Young’s modulus: Molecular mechanics and DFT treatments

“…Ab initio methods have been used by Kudin et al [6], Van Lier et al [21], and Liu et al [22]. Kudin Yanovsky et al [28] used QM and the obtained Young's modulus is 0.737 TPa. Ni et al [29], Tsai and Tu [30], and Ansari et al [31] method was used just a specific potential was considered or if the QM method was used, just one of them is considered.…”

Mechanical properties of defective γ-graphyne using molecular dynamics simulations

“…Ansari et al [14] by using the same method computed Young's modulus with the value of 0.8 TPa and also calculated ultimate stress and strain around 127 GPa and 23.3% in which closer agreements can be observed with experimental data. Moreover, by applying quantum mechanics, Yanovsky et al [15] obtained Young's modulus of graphene around 0.737 TPa. Also, they obtained values of 90 GPa and 12.3% for ultimate strength and strain of perfect graphene.…”

Modeling and Simulation of Graphene Based Polymer Nanocomposites: Advances in the Last Decade

“…Following conclusions can be drawn based on the critical review of the published literature related to modeling and simulation of GBPNCs:  Various theoretical and computational approaches have been employed to explore the influence of graphene as reinforcement on the performance of polymer nanocomposites including but not limited to, quantum mechanical-based methods [28], continuum mechanics (CM) [29], molecular mechanics (MM) [30], molecular dynamics (MD) [31], atomistic modeling [32], density functional theory (DFT) [33], and multiscale modeling [34].  The individual layers of graphene, under external loadings and thermal stresses, undergo out-of-plane wrapping [80] GBPNCs [124].…”

“…Wang et al showed that wrinkle's wavelength and amplitude are directly proportional to volumetric dimensions of graphene as evident from Equation (27) and eq. (28), where λ is wrinkle wavelength, ν is Poisson's ratio, L is the length of graphene sheet, t is thickness of graphene sheet, ε is edge contraction on a suspended graphene sheet, and A is wrinkle amplitude [90].…”