纳米 ?热剂的微观模拟研究进展

The recent application of microscopic simulation methods based on density functional theory calculations, ReaxFF molecular dynamics, and ab initio molecular dynamics in the study of the reaction process of nanothermite is systematically introduced. The static component interfacial stability, reaction mechanism, reaction behavior, and reaction characteristics are reviewed, and the results of the microscopic simulations in the exploration and verification of the thermite reaction mechanisms are summarized. Thermite reaction behavior is analyzed from the aspects of atomic diffusion behavior and interatomic bonding behavior. Finally, the future research direction and development trend are proposed. It is considered that the existing thermite system can be expanded the ignition mechanism of nanothermite under different loading conditions can be considered and the micro-macro coupling can be established to remedy the shortcomings of microscopic simulation and macro continuous scale simulation, to provide relevant theoretical guidance for the related research of nanothermite. With 81 references.