Adding aluminum hydride (AlH₃) into energetic materials (EMs) can improve their combustion and energy performance effectively. However, the potential mechanism of AlH₃ on EMs is still unclear. Based on the ReaxFF-lg method, the thermal decomposition of nitromethane/nano-aluminum hydride (NM/nano-AlH₃) composites were studied. The addition of AlH₃ reduces the energy barrier and increases the energy release during the decomposition of NM, accelerates the decomposition of NM. The main way of AlH₃ oxidation involves the capture of O atoms from NM. The results show that AlH₃ content and passivated layer affect the oxidation and hydrogen release of AlH₃. The explosion of small particle size AlH₃ leads to rapid oxidation and hydrogen release. The oxidation of large particle size AlH₃ is dominated by the inward and outward diffusion of O and Al atoms. The products of NM/nano-AlH₃ composites are H₂O, CO₂, N₂ gases, and Al clusters. This work is expected to guide the application of AlH₃ in EMs.

将氢化铝 (AlH ₃ )添加到含能材料 (EM) 中可以有效改善其燃烧和能量性能。然而，AlH ₃对EMs的潜在机制仍不清楚。基于ReaxFF-lg方法，研究了硝基甲烷/纳米氢化铝(NM/nano-AlH ₃ )复合材料的热分解。AlH _{3 的加入}降低了能垒，增加了NM分解过程中的能量释放，加速了NM的分解。AlH ₃氧化的主要方式涉及从NM中捕获O原子。结果表明的AlH ₃含量和钝化层影响的AlH的氧化和氢释放₃. 小粒径AlH ₃的爆炸导致快速氧化和氢气释放。大粒径AlH ₃的氧化主要由O和Al原子的向内和向外扩散控制。NM/纳米AlH ₃复合材料的产物是H ₂ O、CO ₂、N ₂气体和Al簇。这项工作有望指导 AlH ₃在 EM 中的应用。