Oxygen diffusion was analyzed by using a technique that included many-body interactions and charge transfer between elements. The analysis showed that the addition of Ti was effective in suppressing interfacial oxygen diffusion. The results also showed that diffusion at ZrO2/Si(111) and HfO2/Si(111) interfaces was much more suppressed than was diffusion at ZrO2/Si(001) and HfO2/Si(001) interfaces.

Molecular-Dynamics Analysis of Interfacial Diffusion between High-Permittivity Gate Dielectrics and Silicon Substrates. Iwasaki, T.: Journal of Materials Research, 2004, 19[4], 1197-202