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Thermite reaction of Al and α-Fe2O3 at the nanometer interface:ab initio molecular dynamics study

Tang Cui-Ming Zhao Feng Chen Xiao-Xu Chen Hua-Jun Cheng Xin-Lu

Thermite reaction of Al and α-Fe2O3 at the nanometer interface:ab initio molecular dynamics study

Tang Cui-Ming, Zhao Feng, Chen Xiao-Xu, Chen Hua-Jun, Cheng Xin-Lu
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  • Received Date:  15 May 2013
  • Accepted Date:  26 September 2013
  • Published Online:  20 December 2013

Thermite reaction of Al and α-Fe2O3 at the nanometer interface:ab initio molecular dynamics study

  • 1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
  • 2. Department of Physics and Mathematics, Sichuan University of Science and Engineering, Zigong 643000, China;
  • 3. Key Laboratory of National Defence Science and Technology for Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 11176020).

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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