纳米铝热剂的微观模拟研究进展

Research Progress in Microscopic Simulation of Nanothermite

系统介绍了近年来基于密度泛函理论计算、ReaxFF分子动力学和从头算分子动力学的微观模拟方法在纳米铝热剂反应过程研究中的应用,主要对采用微观模拟方法研究纳米铝热剂的静态组分界面稳定性、反应机理、反应行为和反应特性等工作进行了综述,重点总结了微观模拟方法在铝热剂反应机理探索与验证中取得的成果,并从原子扩散行为和原子间成键行为两方面分析铝热反应行为。最后对纳米铝热剂将来的研究方向与发展趋势进行了展望,认为可以对现有铝热体系进行扩展,考虑不同载荷条件下纳米铝热剂的点火机制、建立微观-宏观耦合及弥补微观模拟与宏观连续尺度模拟的不足等,从而为纳米铝热剂研究提供相关理论指导。附参考文献81篇。

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.