Electronic processes in fast thermite chemical reactions: A first-principles molecular dynamics study

Rapid reaction of a molten metal with an oxide is the key to understanding recently discovered fast reactions in nanothermite composites. We have investigated the thermite reaction of Fe2 O3 with aluminum by molecular dynamics simulations with interatomic forces calculated quantum mechanically in the framework of the density functional theory. A redox reaction to form iron metal and Al2 O3 initiates with the rapid formation of Al-O bonds at the interface within 1 ps, followed by the propagation of the combustion front with a velocity of 70 m/s for at least 5 ps at 2000 K. The reaction time for an oxygen atom to change character from Fe2 O3 type to Al2 O3 type at the interface is estimated to be 1.7±0.9 ps, and bond-overlap population analysis has been used to calculate reaction rates. © 2008 The American Physical Society.