Computer modelling of metal - oxide interfaces

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Abstract
We have used atomistic simulations to model oxide - metal interfaces. We have, for the first time, allowed the atoms on both sides of the interface to relax. The efficiency of the computational method means that calculations can be performed on complex interfaces containing several thousand atoms and do not require an arbitrary definition of the image plane to model the electrostatics across the dielectric discontinuity. We demonstrate the viability of the approach and the effect of relaxation on a range of MgO - Ag interfaces. Defective and faceted interfaces, as well as the ideal case, have been studied. The latter was chosen for comparison with previous theoretical calculations and experimental results. The wetting angle and work of adhesion for MgO{100} - Ag{100} are in reasonable agreement with experiment. As with ab initio electronic structure calculations the silver atoms have been shown to favour the position above the oxygen site.