论文部分内容阅读
建立了复合材料中(镀镍)碳纳米管/镁界面原子集团模型,采用递归法计算了界面电子结构.计算表明:镀镍碳纳米管与镁形成的界面结构能、原子结合能较低,镍能够加大纳米管/基体界面结构的稳定性,促进界面结合强度的提高;在界面镍镀层中镁原子的相互作用能为正,说明镍镀层中的镁原子相互排斥,不能形成原子团簇,具有有序化倾向,形成起到强化界面作用的有序相;碳、镁原子在未镀镍碳纳米管与镁的界面格位能较高,降低界面稳定性,因而界面比较脆弱.碳纳米管镀镍后,镍使界面处镁、碳的格位能大幅降低,界面稳定性增强.
The atomic (Ni) -doped carbon nanotubes / magnesium interface atomic group model was established and the interfacial electron structure was calculated by recursion method. The calculated results show that the interfacial energy between the Ni- Nickel can increase the stability of the nanotube / matrix interface structure and promote the improvement of interface bonding strength. The interaction of magnesium atoms in the interface nickel coating is positive, indicating that the magnesium atoms in the nickel coating repel each other and can not form atomic clusters, With ordered tendency to form an ordered phase that plays an enhanced interface; carbon and magnesium atoms at the interface of uncoated carbon nanotubes and magnesium can have higher lattice spacing and lower interfacial stability, so the interface is more fragile. Nickel tube nickel, the interface at the magnesium, carbon lattice position can be significantly reduced, the interface stability increased.