Microscopic Chemical Reaction Mechanism and Kinetic Model of Al/PTFE

In order to study the microscopic reaction mechanism and kinetic model of Al/PTFE, a reactive force field (ReaxFF) was used to simulate the interface model of the Al/PTFE system with different oxide layer thicknesses (0 Å, 5 Å, 10 Å), and the thermochemical behavior of Al/PTFE at different heating rates was analyzed by simultaneous thermal analysis (TG-DSC). The results show that the thickness of the oxide layer has a significant effect on the reaction process of Al/PTFE. In the system with an oxide layer thickness of 5 Å, the compactness of the oxide layer changes due to thermal rearrangement, resulting in the diffusion of reactants (fluorine-containing substances) through the oxide layer into the Al core. The reaction mainly occurs between the oxide layer and the Al core. For the 10 Å oxide layer, the reaction only exists outside the interface of the oxide layer. With the movement of the oxygen ions in the oxide layer and the Al atoms in the Al core, the oxide layer moves to the Al core, which makes the reaction continue. By analyzing the reaction process of Al/PTFE, the mechanism function of Al/PTFE was obtained by combining the shrinkage volume model (R3 model) and the three-dimensional diffusion (D3 model). In addition, the activation energy of Al/PTFE was 258.8 kJ/mol and the pre-exponential factor was 2.495 × 1015 min−1. The research results have important theoretical significance and reference value for the in-depth understanding of the microscopic chemical reaction mechanism and the quantitative study of macroscopic energy release of Al/PTFE reactive materials.