Molecular dynamic simulation of the CsCl–Al 2O 3 interface

Abstract

The interface between solid cesium chloride and α-aluminum oxide was simulated by molecular dynamics technique. It was shown that due to a misfit between lattices of the components the interfacial contact may be presented as a small-angle boundary saturated with dislocations. Also a domain structure is formed. The dislocations and interdomain boundaries act as a source of defects and give rise to the total ionic mobility along the interface and boundaries. According to the calculation at a temperature of nearly 70% of the melting point, the diffusion coefficients of ions along misfit dislocation cores and domain walls, ∼ 10 – 6 cm 2/s, are only an order of magnitude lower than the corresponding values for molten salts.