Role of grain boundary and nanoholes in geometrical deformation and bonding energies of graphene/hexagonal boron nitride

Interlayer sp3 Bonds and Chirality at Bilayer Graphene Oxide/Calcium Silicate Hydrate Abnormally Enhance Its Interlayer Stress Transfer

“…A Large-scale Atomic/Molecular Parallel Simulator (LAMMPS) is used to achieve the simulation work. − The crystal structure of 11 Åtbermorite was assumed as the initial model. Then, all of the waters were removed from the crystal model to obtain a calcium silicon skeleton structure.…”

Role of 1D edge in the elasticity and fracture of h-BN doped graphene nanoribbons

“…The performance of these nanodevices depends largely on the structural integrity, stability, deformability, and electromechanical coupling of BN-doped graphene. The mechanics of these hybrid BNC lateral junctions or large interweaving domains, nanotubes and BNC compounds has been keenly investigated [14][15][16][17][18][19][20][21] for the estimation of elastic, fracture and electromechanical properties and prediction of the stable operating range for the nano-electronics, optical-electronics and nanocomposites based on hybrid BNC. First-principles and molecular dynamics (MD) simulations have shown the controlling influence of h-BN cell doping concentration on mechanics where the stiffness reduces monotonically with increase in the fraction of h-BN cells and the strength is weakened by the B-C bonds relative to pure graphene [22][23][24].…”