First-principles study on the mechanical properties of cement mortar modified with functionalized graphene oxide

In this paper, first-principle calculations reveal that the shear strength of the graphene-cementitious interface (G/C-S-H) (12 MPa) is lower than that of the epoxy, hydroxyl and carboxyl graphene-cementitious interfaces (G-O/C-S-H, G-OH/C-S-H and G-COOH/C-S-H) (21 MPa, 29 MPa and 14 MPa). This indicates that the introduction of functional groups helps to improve the mechanical properties of the graphene-cementitious contact interface. Electrical analysis of the interface reveals that functional groups adsorbed on graphene change the electron distribution on the graphene surface. The formation of a contact interface between graphene and cementitious not only promotes the interaction between the two, but also serves as a bridge connecting the graphene and the cementitious, exacerbating the charge transfer between the two and promoting the generation of solid chemical bonds.

All calculations were performed by the CASTEP module in Materials Studio software, using the GGA-PBE functional for structural optimization. The convergence criteria for the geometry optimization are set to a self-consistent field iteration convergence criterion of 2.0 × 10^-6 eV and a structural optimization convergence criterion of 0.02 eV/Å.