【摘要】 采用Material Studio程序构建叠氮化铜Cu（N₃）₂、Cu（N₃）₂/C和Cu（N₃）₂/Si的超晶胞结构,以及Cu（N₃）₂/石墨烯的计算模型,用分子动力学方法对其力学性能进行计算。结果表明:Cu（N₃）₂及其复合结构各自的弹性系数区别较大,均表现出明显的各向异性,且Cu（N₃）₂/石墨烯的弹性系数明显不同于其它3者;复合结构Cu（N₃）₂/C、Cu（N₃）₂/Si和Cu（N₃）₂/石墨烯均具有良好的延展性;体积模量数值表明,加入C和Si使得Cu（N₃）₂断裂强度变化不明显,但石墨烯复合使得Cu（N₃）₂的断裂强度大幅度减小。更多还原

【Abstract】 The supercell structures of copper azide（Cu（N₃）₂）, Cu（N₃）₂/C, Cu（N₃）₂/Si and Cu（N₃）₂/graphene composites were established. The molecular dynamics（MD） method was used to study the changes of the mechanical property of the four samples. The MD simulation results show that the elastic coefficients of four samples are different, those of Cu（N₃）₂, Cu（N₃）₂/C and Cu（N₃）₂/Si are close to each other, while the elastic coefficients of Cu（N₃）₂/graphene is quite different. The ductility of the composite is all good. The addition of C and Si makes the change of breaking strength of Cu（N₃）₂ not obvious, while the graphene makes the breaking strength of Cu（N₃）₂ reduce significantly.更多还原