Ab initio molecular dynamics simulations on the combustion mechanism of Al/Fe2O3 nanothermite at various temperatures

Acquiring a comprehensive understanding of the combustion mechanism of nanothermites is crucial for elucidating phenomena and enhancing performance. The ab initio molecular dynamics method was employed to investigate the reaction process of the Al/Fe₂O₃ nanothermite at various temperatures. The complex combustion behavior and reaction mechanism were qualitatively described in terms of dynamic morphologies, potential energy, atomic density distribution, etc. Results suggest the initial reaction of Al/Fe₂O₃ is initiated by the migration of interfacial O atoms and the dissociation of Fe-O bonds, subsequently leading to the formation of alumina at the interface, which impedes the further progression of the thermite reaction. The increase in temperature enhances atomic diffusion and provides sufficient energy for the reaction. The interfacial metal Al layer undergoes melting and diffuses into the iron oxide layer, while vacancies generated during the reaction process sustain the continuous migration of internal oxygen atoms. At 2000 K and 3200 K, the initial structures completely collapse, facilitating the inward propagation of the thermite reaction, which subsequently results in the formation of alumina, iron clusters, and intermetallic compounds (AlFe, AlFe₃, and Al₆Fe). These findings offer significant insights into the combustion reaction mechanisms of nanothermites.