An ab initio molecular dynamics investigation of the behaviour of amorphous substances in anodic aluminium oxide under electric field

Abstract

In order to elucidate the diffusion behaviour of ions in alumina during the anodic alumina process, the effects of electric field strength, hydration content, and electrolyte on amorphous alumina and hydrated alumina were studied using ab initio molecular dynamics. The results show that the diffusion rate of ions in alumina increases with the increase in electric field strength, but there is an extreme value. The maximum diffusion rate of Al ions in alumina monohydrate is 21.8 μm2/ms/V, while in alumina trihydrate, it is 16.7 μm2/ms/V. The ionic diffusion rate of hydrated alumina is one to two orders of magnitude larger than that of anhydrous amorphous alumina due to the effect of the drag of H ions, which reduces the migration activation energy. Electrolytes also affect the diffusion rate of alumina through the action of H ions. The increase in H ions will not only enhance the diffusion rate of hydrated alumina but also render the hydrous compound more vulnerable to breakdown.