Ab initio and experimental study of the mechanism of alumina carbothermal reduction and nitridation under vacuum

Abstract The Ab initio molecular dynamics (AIMD) simulation was adopted to elucidate the alumina vacuum carbothermal reduction and nitridation (VCRN) reaction mechanism, and an experimental method was adopted to verify the AIMD results. According to the results, the VCRN reaction occurs only when N2 is adsorbed on both the C and Al atoms. C plays two important roles during the reaction of alumina VCRN: one is to act as a charge exchange carrier for N and Al atoms to catalyze N2 molecule decomposition, and the other is to react with O atoms and reduce Al2O3.