Molecular dynamics simulation of Al–SiO2 sandwich nanostructure melting and low-temperature energetic reaction behavior

Abstract

The heating and low temperature thermite reactions of the Al/SiO₂ sandwich nanostructure are investigated by molecular dynamics simulations in combination with the reactive force field, ReaxFF. In this paper, the initial atomistic processes, thermal stability and energetic reaction properties of Al and SiO₂ are presented. The results show that the melting temperature of the Al/SiO₂ sandwich structure is ∼1400 K. The thermite reaction self-heating rates are determined by the thickness of the interfacial diffusion barrier at the interface in the nanoparticle.