Abstract: This study employs first-principles methods to calculate the electronic properties and elastic performance of TiN and Al, and analyzes the work of adhesion (W_ad), electronic structure, and bonding characteristics of the TiN(100)/Al(100) interface.The calculations reveal that TiN exhibits certain metallic properties, primarily contributed by electrons in the Ti-3d orbital, while Al displays significant conductive characteristics.Furthermore, both TiN and Al demonstrate anisotropy, with TiN showing significantly higher resistance to deformation compared to Al, while Al exhibits stronger lateral deformation capability than TiN.This study considers two interface models: Al-on-N connection and Al-on-Ti connection.Results indicate that the work of adhesion for the Al-on-N connection interface is 1267 mJ/m², notably higher than that of the Al-on-Ti connection interface (952 mJ/m²), suggesting stronger adhesion strength in the Al-on-N connection interface.This is attributed to the bonding mechanism of the Al-on-N connection interface, which primarily relies on the interaction of strong Al3sp-N2sp polar covalent bonds.The findings of this study provide a theoretical basis for explaining the adhesion strength and stability of the TiN and Al interface.