Molecular Dynamics Computer Simulations of Calcium-Alumino-Silicate Intergranular Films between the basal prism planes of alpha-Al_2O_3

摘要

Molecular dynamics computer simulations using a robust multibody potentil were used to study the structure of the intergranular films (IGFs) formed between two different crystallograhic orientations of alpha-Al_2O_3 crystals.The simulations show a localized ordering of the IGF at the interface of both the basal and prism planes caused by preferential adsorption of specific ions from the IGF onto the crystal planes.