NixCr (x = 2 and 3): the top choice for enhancing bonding performance of ZTA–Fe interfaces demonstrated by first principles calculations.

To obtain the appropriate additives and overcome the challenge of inadequate bonding between ZTA particles and the iron matrix, the adhesion strength, interfacial stability, fracture mechanism, tensile strength, and electronic structures of NixCr (x = 2, 3)–Al2O3 interfaces were calculated using first principles calculations and first principles molecular dynamics calculations. The metal–oxygen stacking NixCr–Al2O3 interfaces offer exceptional bonding strength and thermostability under most conditions, but high temperatures and inadequate oxygen environments will enhance the stability of the metal–metal stacking interfaces. The Griffith theory and first principles tensile tests suggest that the initial fracture was observed at the metal–metal interfaces bonded through metallic Ni/Cr–Al bonds, however, cracks will develop within the bulk rather than at the metal–oxygen interfaces, which are bonded through mixed covalent/ionic Ni/Cr–O bonds. Furthermore, when comparing the adhesion strength and thermostability between NixCr–Al2O3 and NixTiy–Al2O3 interfaces, it is evident that NixCr–Al2O3 interface is the most suitable option, especially the Ni2Cr intermetallic, as it outperforms NixTiy–Al2O3 interface in terms of balancing the interfacial bonding strength, stability, and tensile strength. [ABSTRACT FROM AUTHOR]