Dynamic simulation and experimental study of a novel Al extraction method from AlN under vacuum

AlN chlorination route, in the present work, was proposed to extract Aluminum from aluminum nitride under vacuum. Density functional theory (DFT) were implemented to study the interaction of AlCl 3 molecule and AlN ( 10 1 ¯ 0 ) surface. The results of DFT indicate that chemisorbed AlCl 3 adsorption configuration was observed on the clean AlN ( 10 1 ¯ 0 ) surface after structure optimization, and adsorbed AlCl molecules were generated after 1 ps dynamic simulation time. The phase and composition of condensate were examined by means of XRD and EDS. It was found that 97.76 wt% of Al metal was obtained in the experiment B (in the presence of AlCl 3 ), however, no condensate was collected in the experiment A (without AlCl 3 ) at 1760 K under pressure of average 60 Pa. The results show that AlN chlorination route is an alternative Al production method from aluminum nitride.