Ab-initio molecular dynamics analysis of aluminum nitride-aluminum interface structure

The atomic structure and properties of an interface between aluminum-nitride ceramics (AIN) and aluminum (Al) has been studied using the first principle molecular dynamics (Car-Parrinello method) which is based on local density approximation to density-functional theory (LDA-DFT). A simulated annealing calculations are per formed on two types of ALN (0001)/Al(111) models which possess different stacking sequences of Al layers. The effects of interface to atomic structure and electron distribution are localized and no extensive interfacial reaction can be found. The interfacial stiffness (force constant) is found to be comparable to that of pure Al(111) layers. The estimated interface adhesion energy which represents a kind of interface strength is consistent with the surface energy of Al(111).