Thermite reaction of Al and α-Fe<inf>2</inf>O<inf>3</inf> at the nanometer interface: Ab initio molecular dynamics study
Tang CM., Zhao F., Chen XX., Chen HJ., Cheng XL.
Based on the density function theory, thermite reaction between Al and α-Fe2O3 at temperature 2000 K in canonical ensemble is investigated by ab initio molecular dynamics. In the simulation, with the increasing of the time, the number of the Fe-O bond decreases, while the numbers of Al-O bonds and Fe-Fe bonds increase. At the same time, the total charge quantity of Fe ions decreases and the total charge quantity of Al ions increases as time increases. In the Al/Fe2O3 thermite reaction, the redox reaction is observed, Al atoms are oxidized and the Fe ions are reduced. And then the rupture of Fe-O bonds and the formation of Al-O bonds happen at the interface. Whole redox reaction is completed in about 3 ps. © Chinese Physical Society.