Experimental and quantum chemical investigations on the generation mechanism of Al-V intermediate alloy by aluminothermic reduction of NaVO3

In the present study, the reaction process and reaction mechanism of the aluminothermic reduction of NaVO 3 to prepare aluminum-vanadium intermediate alloy were investigated by experimental analysis and quantum chemical calculations. The results of thermal analysis and isothermal experiments indicated that the aluminothermic reduction of NaVO 3 was a multi-step process and temperature played a critical role in this process. The aluminum-vanadium intermediate alloy was generated when the temperature exceeded 963 ºC, and it could be further separated from the reduction product after the addition of slag-forming agents (CaO and CaF 2 ) at 1600 ºC. Furthermore, an atomic-level insight into the reaction between aluminum and NaVO 3 was explored based on the electrostatic potential (ESP) analysis of the reactivity of NaVO 3 . The results showed that the aluminum atom first interacted with NaVO 3 to form an intermediate complex through electrostatic interaction , and then NaVO 3 was reduced to NaVO 2 under the continuous action of aluminum. Further, the newly formed NaVO 2 was consequently converted to aluminum-vanadium intermediate alloy under the continuous action of aluminum atoms. These theoretical results were essentially consistent with the experimental data, which provided a fundamental understanding about the reaction mechanism of NaVO 3 with Al. Moreover, the aluminothermic reduction of NaVO 3 also provided a feasible and environmentally friendly metallurgical approach for preparing aluminum-vanadium intermediate alloy.