Influence of shell thickness on thermal stability of bimetallic Al–Pd nanoparticles

Aluminum-based bimetallic core–shell nanoparticles have shown promising applications in civil and defense industries. This study addresses the thermal stability of aluminum–palladium (Al–Pd) core/shell nanoparticles with a varying shell thickness of 5, 6, and 7 Å, respectively. The classic molecular dynamics (MD) simulations are performed in order to investigate the effects of the shell thickness on the ignition mechanism and subsequent energetic processes of these nanoparticles. The histograms of temperature change and structural evolution clearly show the inhibition role of the Pd shell during ignition. While the nanoparticle with a thicker shell is more thermally stable and hence requires more excess energy, stored as the potential energy of the nanoparticle and provided through numerically heating, to initiate the thermite reaction, a higher adiabatic temperature can be produced from this nanoparticle, thanks to its greater content of Pd. The two-stage thermite reactions are discussed with their activation energy based on the energy balance processes during MD heating and production. Analyses of the simulation results reveal that the inner pressure of the core–shell nanoparticle increases with both temperature and the absorbed thermal energy during heating, which may result in a breakup of the Pd shell.