Investigation on densification of Al2O3/B4C ceramic by ab initio calculation and experiment

Compared to experiment, the adsorption energies, bonding properties, and electronic structure of two different Al2O3/B4C bridge sites with seven different Al2O3 surfaces are investigated by ab initio periodic density functional theory. The Al2O3/B4C ceramic sintered in Ar is synthesized and measured by XRD and TEM. The calculated results reveal that the densification of O_bridge site of Al2O3/B4C surface is better than that of Al_bridge. The Al2O3 (1 1 3)/B4C with O_bridge is the most favorable and stable. The electronic structure shows that the electron hybridization exists between Al, O atoms and C, B atoms. The results indicate that the calculated results are in good agreement with the experiment.