Effects of rhenium alloying on adhesion of Mo/HfC and Mo/ZrC interfaces: A first-principles study

Abstract

Adhesion and electronic structure of Mo/HfC and Mo/ZrC interfaces with and without Re impurity are investigated using first-principles density functional calculations. For Re free interface, results show that Mo atoms bind preferentially on top of C atoms, forming covalent bonds. The presence of Re alloying at the interface improves the adhesion, but does not affect the nature of interfacial Mo-C bonds.