Al/MoO3体系含能材料反应力场关键参数的研究

摘要

运用单参数连续优化方法拟合了亚稳态分子间复合物Al/MoO3体系反应力场(ReaxFF)的Mo-O和Al-Mo-O参数部分.采用拟合后的ReaxFF计算了Al/MoO3体系Mo-O和Al-Mo-O结构的多种物理性能,并与相对应的第一性原理(DFT)计算值进行对比.结果表明,拟合后的ReaxFF可以准确地描述Al/MoO3体系中Mo-O和Al-Mo-O结构的能量变化、晶体结构和力学稳定性,但对这些结构的弹性常数描述存在偏差.%Successive one-parameter search method has been used to develop ReaxFF parameter of metastable intermolecular composites (MIC) Al/MoO3system. And various physical properties of Mo-O and Al-Mo-O structure of Al/MoO3system were calculated by using the new ReaxFF parameter,which were compared with the values calculated by using density functional theory (DFT). The results showed that the developed ReaxFF could accurately describe most physical properties of Al/MoO3system's Mo-O and Al-Mo-O structures,such as energy,crystal structure and mechanical stability. However,it could not describe elastic constant of these structures exactly.