Ratio dependent of the reaction products of core-shell Al@SiO2 nanothermite

JP Zhang and Y Guo and H Fu and JP Xie and Y Jia, CHEMICAL PHYSICS, 580, 112209 (2024).

DOI: 10.1016/j.chemphys.2024.112209

By using ReaxFF molecular dynamics simulations, we have investigated the chemical and structural evolution of the core-shell Al@SiO2 nanoparticles with different ratio of Al. We show that the duration of decomposition becomes longer with increasing the ratio of Al in nanoparticle. The products of Al@SiO2 nanoparticles were mainly metal vapor (Al and Si), and various metallic suboxides (AlnO and SinO), respectively. When the ratio of Al and O atoms is small (N-Al/N-O < 0.67), the intermediate Al5O and Al4O and Si cluster were missed and SiO2 was found in the products. With increasing the ratio of Al and O atoms (N-Al/N-O > 2), the Al shell will crack and the Al atoms inside will overflow from the cracks during the reaction, Al5O and Al4O were found as the intermediates. Our simulations may be serve as guidance for designing thermite materials with adjustable performance in the future.

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