화학공학소재연구정보센터
Solid State Ionics, Vol.177, No.19-25, 1631-1634, 2006
Molecular dynamic simulation of the CsCl-Al2O3 interface
The interface between solid cesium chloride and alpha-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, similar to 10(-6) cm(2)/s, are only an order of magnitude lower than the corresponding values for molten salts. (c) 2006 Elsevier B.V. All rights reserved.