A CALCULATION OF THE STRUCTURE AND ENERGY OF THE Nb/Al_20_3 INTERFACE

摘要

We have modelled the (111)_Nb/(0001)_sNb/Al_20_3 interface using an atomistic, static lattice simulation technique. The interaction between the metal and the oxide combines the short range interaction between the metal atoms and the oxide ions, the Coulomb interaction between the oxide ions and the induced image charge of the metal, and the energy required to immerse the ionic cores in the metal jellium. The short range interaction between the Al~3+ ion and the Nb atom was found to be repulsive, but the O~2-/Nb interaction was found to be attractive at separations greater than 0.23 nm.