Electronic structure and bonding properties of ZrO2/Ni interface

Ab initio calculations, based on the density functional theory (DFT) in the local density approximation (LDA), were conducted to investigate the electronic structure and chemical bonding of ZrO2/Ni interface. The results showed that ZrO2/Ni interface exhibits nonmetallic properties, and that the chemical bonding in ZrO2/Ni is covalent-ionic in nature. The calculation of binding energies both between Ni with O and Zr with O indicate that the binding energy of Ni with O is greater than that of Zr with O, which is helpful to investigate the failure mechanism of thermal barrier coatings.