First-principles calculation study on the effects of nitrogen on the bonding properties of SiC/Cu interface

SiC reinforced copper matrix composites own promising application prospects due to their excellent mechanical properties. However, the bonding properties between SiC and Cu are poor due to the bad wetting properties and different chemical properties. The effects of nitrogen on the stability and bonding interactions of SiC/Cu are studied by first-principles calculation method in this work. The possible occupation sites of N in SiC/Cu interface were first constructed and optimized, and then up to 8 N atoms were doped at the interface. The tensile simulations are performed on the bare and N doped SiC/Cu interface. The N dopants are found to improve the stability and bonding properties of SiC/Cu interface. The charge density distributions, density of states and Bader charge were further analyzed to study the effect mechanisms of nitrogen on SiC/Cu interface. The N atom will help to optimize the charge distributions between the SiC and Cu interface, and therefore it will improve the mechanical properties of SiC/Cu composites.