研究了ε-六硝基六氮杂异伍兹烷(ε-HNIW)/F2311界面结构的力学行为. 采用分子动力学(MD)方法,在298～423 K 温度范围内以及NVT系综和COMPASS力场下,对F2311与ε-HNIW (110)晶面所构成PBX界面结构的各种力学性能进行模拟计算. 结果表明,温度达到348 K后,ε-HNIW/F2311界面结构比内层ε-HNIW形状变化(G)和体积变化(K)都变得相对容易,弹性增强的同时可以有效地分散应力,有利于PBX的加工;进一步分析K/G表明,ε-HNIW/F2311界面结构在298～373 K内成型性较好,尤其在348 K左右时最适合进行PBX的压制成型
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