Open AccessThermite reaction of Al and α-Fe2O3 at the nanometer interface：ab initio molecular dynamics study
Author(s) -
Cui-Ming Tang,
Feng Zhao,
Xiao-Xu Chen,
Hua-Jun Chen,
Xinlu Cheng
Publication year - 2013
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.247101
Subject(s) - thermite , ion , materials science , ab initio , redox , molecular dynamics , chemical physics , chemistry , ab initio quantum chemistry methods , computational chemistry , molecule , aluminium , organic chemistry , metallurgy
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.