Adhesion and Diffusion at TiN/TiO2 Interfaces
Adhesion and Diffusion at TiN/TiO2 Interfaces, J. A. Martinez, S. B. Sinnott and S. R. Phillpot,,Computational Materials Science, 130 249-256 (2017). http://dx.doi.org/10.1016/j.commatsci.2016.11.017
This work uses density functional theory (DFT) calculations to analyze the energetics and stability of TiN/ TiO2 interfaces. Specifically, the work of adhesion and migration energy barriers for oxygen diffusion through the interface are calculated for multiple interface geometries and terminations. It is found that the stability of defect free interfaces is controlled by the work of adhesion because the migration energy barriers for oxygen across the interface are high in all cases. It is also found that the TiN termination significantly affects the work of adhesion.