Reactive multilayer systems, due to their fast and highly localized heat release, are widely applied in various technologies. To tailor their properties to specific applications, there is still a lot of ongoing research on the engineering and prediction of their reaction properties. In this work, the focus is going beyond multilayers to binary Al/Ni reactive systems. Based on molecular dynamics (MD) simulations, two crucial geometrical parameters that have the biggest influence on the front velocity are identified. The fraction of interfaces and the fraction of premixed interalayers at the Al–Ni interfaces allow for a qualitative comparison of various binary reactive systems. Beyond that, based on the two parameters, a simple analytical model to predict the front velocity, which is also compatible with existing models for multilayers, is developed. It is shown to be suitable to describe both results from MD simulations and experimental results. Furthermore, it is used to predict the front velocities of Ni nanoparticles in an Al matrix as well as interpenetrating Al–Ni networks.

中文翻译：

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定性和定量预测二元反应系统中的前沿速度

反应性多层系统由于其快速且高度局部化的放热特性，被广泛应用于各种技术中。为了适应特定应用的特性，仍然有大量关于其反应特性的工程和预测的研究正在进行中。在这项工作中，重点不再是多层，而是二元铝/镍反应系统。基于分子动力学（MD）模拟，确定了对前沿速度影响最大的两个关键几何参数。 Al-Ni 界面处的界面分数和预混合夹层分数可以对各种二元反应体系进行定性比较。除此之外，基于这两个参数，开发了一个简单的分析模型来预测前沿速度，该模型也与现有的多层模型兼容。它被证明适合描述 MD 模拟和实验结果。此外，它还用于预测 Al 基体中 Ni 纳米颗粒以及互穿 Al-Ni 网络的前沿速度。