Theoretical investigation of the interface structure of $\theta $-Al$_{2}$O$_{3}$/NiAl(001).

The atomic structure of $\theta $c-Al$_{2}$O$_{3}$/NiAl(001) interfaces has been investigated by using \textit{ab initio} pseudopotential method based on the density functional theory. Knowledge on physical origin of adhesion on oxide and metal interface is essential for the development of various industrial applications. However, the atomic structure of the interface has not been fully clarified yet. In this study, surface energies of the Al-terminate and Ni-terminate NiAl(001) are calculated. Geometry configurations and bond adhesion strength between$\theta $c-Al$_{2}$O$_{3}$ and NiAl(001) are determined..