Exploiting Covalency to Enhance Metal–Oxide and Oxide–Oxide Adhesion at Heterogeneous Interfaces

We employ first‐principles density functional calculations to explore atomic‐level interactions and predict the ideal work of adhesion at the SiO 2 /nickel and ZrO 2 /SiO 2 interfaces. We find that chemical bonding at the interface serves to strengthen significantly interfaces formed with SiO 2 , which exhibits significant covalent bonding character, relative to those formed using more ionic oxides, such as Al 2 O 3 , in place of SiO 2 . The improved strength of these interfaces due to local bonding interactions may hold materials design implications for practical applications that require optimal adhesion between metal‐ceramic layered structures, including thermal barrier coatings.