Modeling interatomic interactions across Cu/α-Al2O3 interface

With the use of the universal binding-energy relation we fit the pair interatomic potentials describing the interaction across Cu(111)/alpha-Al2O3(0001) interface to the results of rigid tensile test obtained by ab initio calculations for oxygen rich and stoichiometric sapphire terminations. The corresponding two sets of Cu-O and Cu-Al potentials are quite different because of the different bonding nature at the oxygen-rich and stoichiometric interfaces. Assuming that, with certain care, these potentials can be used for other sapphire orientations and terminations having similar near-surface coordination of atoms, we carry out crystallographic analysis of various sapphire surfaces and find a number of such cases, thus extending the applicability of the fitted potentials. (c) 2005 Elsevier B.V. All rights reserved.