含能材料的相变研究进展

回顾了通常含能材料相变的相关研究方法,介绍了常用的热分析、超高压和冲击加载的实验技术以及多种第一性原理和分子动力学理论模拟研究方法及其适用范围,归纳了硝胺类、硝基类、硝酸酯类、唑类与呋咱类以及笼型的常见含能材料在高温高压下的多种相结构,总结了上述含能材料(包括部分混合炸药)在不同相中的分子构型和晶体结构和部分材料在静态与冲击加载条件下的相变特征和相应的相分布,综述了对热门含能材料进行的高精度理论模拟研究所揭示的相变机制。发现部分有复杂相变机制的含能材料的相变点研究结果不一致,一些报道给出的太安炸药(PETN)的部分相的晶体结构和分子结构不一致。大量相变的深层次理论机理揭示不足,其中混合炸药相变的微观机理鲜有涉及。

Review on the Phase Transition of Energetic Materials

We reviewed the methods usually applied to the phase transition of energetic materials. Meanwhile, we introduced the commonly used experimental techniques of thermal analysis, ultrahigh pressure and impact loading, as well as many first-principle methods and molecular dynamics theoretical simulation methods, with their application scopes. Furthermore, the multiphase structures of nitramines, nitrides, nitrates, azoles and furazanes, as well as cage-like energetic materials under high temperature and pressure were summarized. The molecular configurations and crystal structures of these energetic materials (including partially mixed explosives) in different phases are introduced. Moreover, the phase transition characteristics and corresponding phase distributions of some materials under static and shock loading conditions are summarized too. The phase transition mechanisms revealed by high-precision theoretical simulations of some common energetic materials were reviewed. It should be noted that some results of phase transition points of energetic materials with several complicated phase transition mechanisms are inconsistent with one another. For example, the crystal and molecular structures of some phases of PETN differ one another in different reports. Finally, we found that the profound theoretical mechanism of large amounts of phase transitions is not sufficiently revealed, and the microscopic mechanism of the phase transition of mixed explosives remains lack.