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Abstract

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.

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Funds:Project supported by the National Natural Science Foundation of China (Grant No. 11176020).

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Vol. 62, Issue 24 - 2013-12-20

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