Molecular Dynamics Simulation of Al2O3 Grain Boundaries with CaAl2Si2O8 as Interface Phase

Abstract

Molecular dynamics simulations were performed to study interface structures between an <TEX>$Al_2O_3$</TEX> crystalline phase and a interface phase of <TEX>$CaAl_2Si_2O_8$</TEX>. We calculated atomic structures and excess interface energies in systems with different thicknesses of the interface film. It was found that excess interface energies at first readily decreased with increasing film thickness, but increased for larger thicknesses of more than 2 nm. The excess energies of <TEX>$Al_2O_3/CaAl_2Si_2O_8$</TEX> interfaces exhibit a minimum at a thickness around 1 nm. In this range of film thicknesses, the atoms in the interface film show a short-range ordered structure and slow diffusion rather than the random structure and rapid diffusion expected to an observation of an equilibrium thickness for interface films in ceramics.