Ab initio molecular dynamics simulation study on the carbothermal reduction of alumina under vacuum

摘要

To study on the generation of Al_2O during the process of alumina carbothermal reduction reaction under high temperature and low pressure. Ab initio molecular dynamics simulation has been used to study on carbothermal reduction process under high-temperature and low-pressure. The models which consisted of Al_2O and carbon(molar ratio 1:1 and 1:2) have been built to carry out ab initio molecular dynamics simulations under 60Pa and different temperature (1760K, 1860K, 1960K, 2160K) . The results indicated, during the process of alumina carbothermal reduction, the order of the gaseous products discharge would be CO →Al_2O → Al. The amount of carbon involved in the carbothermal reduction affected to the product. Under the condition of Al_2O: C (1:1), it tend to produce Al_2O gas, under the condition of Al_2O: C (1:2), it tend to produce [Al_2O]_22 gas. The results can be used for the further study on the formation mechanism of Al_2O in alumina carbothermal reduction.